António Joaquim de Campos de Varandas
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Data da última atualização
»Last update
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04/06/2013 |
Dados pessoais (Personal data)
Nome completo
Full name |
António Joaquim de Campos de Varandas |
Nome em citações bibliográficas
Quoting name |
Varandas, António Joaquim de Campos de |
Domínio científico de atuação
Scientific domain |
Ciências Exactas-Química.
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Graus Académicos
(Academic Degrees)
Produção científica, técnica e artística/cultural
(Scientific, technical and artistical/cultural
production)
Artigos em revistas com arbitragem científica Papers in periodics with scientific refereeing |
1. |
Adhikari, Satrajit; Varandas, A. J. C. 2013. "The coupled 3D wave packet approach for triatomic reactive scattering in hyperspherical coordinates", Computer Physics Communications 184, 2: 270 - 283.
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2. |
Caridade, P. J. S. B; Horta, J. Z. J; Varandas, A. J. C. 2013. "Implications of the O+OH reaction in hydroxyl nightglow modeling", Atmospheric Chemistry and Physics 13, 1: 1 - 13.
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3. |
Varandas, A. J. C. 2013. "Accurate combined-hyperbolic-inverse-power-representation of ab initio potential energy surface for the hydroperoxyl radical
and dynamics study of O plus OH reaction", Journal of Chemical Physics 138, 13: 34117 - 34117. |
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4. |
Varandas, A. J. C. 2013. "Combined-hyperbolic-inverse-power-representation of potential energy surfaces: A preliminary assessment for H[sub 3] and HO[sub
2]", The Journal of Chemical Physics 138, 5: 054120 - 054120.
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5. |
Patrício, M.; Santos, J. L; Patrício, F.; Varandas, A. J. C. 2013. "Roadmap to spline-fitting potentials in high dimensions", Journal of Mathematical Chemistry, in press: XXX - XXX.
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6. |
Varandas, A. J. C. 2013. " Accurate Determination of the Reaction Course in HY 2 ¿ Y + YH (Y = O, S): Detailed
Analysis of the Covalent- to Hydrogen-Bonding Transition ", The Journal of Physical Chemistry A, in press: XX - XX.
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7. |
Galvão, B. R. L; Varandas, A. J. C. 2013. " Accurate Study of the Two Lowest Singlet States of HN 3 : Stationary Structures and Energetics at the MRCI Complete
Basis Set Limit ", The Journal of Physical Chemistry A 117, 19: 4044 - 4050.
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8. |
Galvão, B.R.L.; Varandas, A.J.C.; Braga, J.P.; Belchior, J.C.. 2013. "Vibrational energy transfer in collisions: a quasiclassical trajectory study", Chemical Physics Letters, in press: XXX - XXX.
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9. |
Li, Jing; Varandas, A. J. C. 2012. "Accurate ab-Initio-Based Single-Sheeted DMBE Potential-Energy Surface for Ground-State N2O", Journal of Physical Chemistry A 116, 18: 4646 - 4656.
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10. |
Li, Yong Q; Varandas, A. J. C. 2012. "Accurate ab initio-based double many-body expansion adiabatic potential energy surface for the 22 A' state of NH2 by extrapolation
to the complete basis set limit", International Journal of Quantum Chemistry 112, 17: 2932 - 2939.
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11. |
Mota, V. C; Caridade, P. J. S. B; Varandas, A. J. C. 2012. "Ab Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the First (2)A '' Electronic State of NO2", Journal of Physical Chemistry A 116, 11: 3023 - 3034.
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12. |
Sarkar, Biplab; Varandas, A. J. C. 2012. "Dynamics study of a three-fold pseudo-Jahn-Teller system using the extended Longuet-Higgins formalism", Journal of Chemical Sciences 124, 1: 115 - 120. |
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13. |
Varandas, A. J. C. 2012. "Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO3 Dissociation and Revisit to Isomerization", Journal of Chemical Theory and Computation 8, 2: 428 - 441.
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14. |
Viegas, L. P; Varandas, A. J. C. 2012. "A detailed test study of barrier heights for the HO2 + H2O + O3 reaction with various forms of multireference perturbation
theory", The Journal of Chemical Physics 136, 11: 114312 - 114312.
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15. |
Viegas, Luís P; Varandas, A. J. C. 2012. "Can water be a catalyst on the HO2+H2O+O3 reactive cluster?", Chemical Physics 399, .: 17 - 22.
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16. |
Galva~o, B. R. L; Caridade, P. J. S. B; Varandas, A. J. C. 2012. "N(4S¿/2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics", The Journal of Chemical Physics 137, 22: 22A515 - 22A515.
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17. |
Srivastava, S.; Sathyamurthy, N.; Varandas, A.J.C.. 2012. "An accurate ab initio potential energy curve and the vibrational bound states of state of", Chemical Physics 398, .: 160 - 167.
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18. |
Galvao, B. R. L; Corzo-Espinoza, J. A; Caridade, P. J. S. B; Varandas, A. J. C. 2011. "Quasiclassical Trajectory Study of the Rotational Distribution for the O + NO(v=0) Fundamental Vibrational Excitation", International Journal of Chemical Kinetics 43, 7: 345 - 352.
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19. |
Galvao, B. R. L; Varandas, A. J. C. 2011. "Ab Initio Based Double-Sheeted DMBE Potential Energy Surface for N-3((2)A '') and Exploratory Dynamics Calculations", Journal of Physical Chemistry A 115, 44: 12390 - 12398.
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20. |
Hankel, M.; Smith, S. C; Varandas, A. J. C. 2011. "Anatomy of the S(D-1)+H-2 reaction: the dynamics on two new potential energy surfaces from quantum dynamics calculations", Physical Chemistry Chemical Physics 13, 30: 13645 - 13655.
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21. |
Joseph, S.; Caridade, P. J. S. B; Varandas, A. J. C. 2011. "Quasiclassical Trajectory Study of the C(D-1)+H-2 Reaction and Isotopomeric Variants: Kinetic Isotope Effect and CD/CH Branching
Ratio", Journal of Physical Chemistry A 115, 27: 7882 - 7890.
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22. |
Mota, V. C; Caridade, P. J. S. B; Varandas, A. J. C. 2011. "Toward the Modeling of the NO2((2)A '') Manifold", International Journal of Quantum Chemistry 111, 14: 3776 - 3785.
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23. |
Rodrigues, S. P. J; Fontes, A. C. G; Li, Y. Q; Varandas, A. J. C. 2011. "Refining to near spectroscopic accuracy the double many-body expansion potential energy surface for ground-state NH2", Chemical Physics Letters 516, 1-3: 17 - 22.
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24. |
Song, Y. Z; Varandas, A. J. C. 2011. "Accurate Double Many-Body Expansion Potential Energy Surface for Ground-State HS2 Based on ab Initio Data Extrapolated to
the Complete Basis Set Limit", Journal of Physical Chemistry A 115, 21: 5274 - 5283.
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25. |
Sarkar, B.; Varandas, A. J. C. 2011. "A study of the geometrical phase effect on scattering processes: Validity of the extended-Longuet-Higgins formalism for a
four-fold Jahn-Teller type model system", Chemical Physics 389, 1-3: 81 - 87.
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26. |
Varandas, A. J. C. 2011. "Helium-Fullerene Pair Interactions: An Ab Initio Study by Perturbation Theory and Coupled Cluster Methods", International Journal of Quantum Chemistry 111, 2: 416 - 429.
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27. |
Varandas, A. J. C. 2011. "On the stability of the elusive HO3 radical", Physical Chemistry Chemical Physics 13, 34: 15619 - 15623.
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28. |
Varandas, A. J. C. 2011. "Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path", Physical Chemistry Chemical Physics 13, 20: 9796 - 9811.
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29. |
Varandas, A. J. C; Viegas, L. P. 2011. "The HO2+O-3 reaction: Current status and prospective work", Computational and Theoretical Chemistry 965, 2-3: 291 - 297.
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30. |
Varandas, A. J. C; Sarkar, B.. 2011. "Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: theory and application
to a three-state model potential", Physical Chemistry Chemical Physics 13, 18: 8131 - 8135.
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31. |
Hankel, M.; Smith, S. C; Varandas, A. J. C. 2011. " Quantum calculations for the S( 1 D )+H 2 reaction
employing the ground adiabatic electronic state ", Physica Scripta 84, 2: 028102 - 028102.
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32. |
Yang, Huan; Hankel, Marlies; Zheng, Yujun; Varandas, A. J. C. 2011. "Significant nonadiabatic effects in the C + CH reaction dynamics", The Journal of Chemical Physics 135, 2: 024306 - 024306.
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33. |
Lara, Manuel; Jambrina, P. G; Varandas, A. J. C; Launay, J.-M.; Aoiz, F. J. 2011. "On the role of dynamical barriers in barrierless reactions at low energies: S(1D) + H2", The Journal of Chemical Physics 135, 13: 134313 - 134313.
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34. |
Mondal, T.; Varandas, A. J. C. 2011. "The Jahn-Teller effect in the triply degenerate electronic state of methane radical cation", The Journal of Chemical Physics 135, 17: 174304 - 174304.
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35. |
Caridade, P. J. S. B; Galvao, B. R. L; Varandas, A. J. C. 2010. "Quasiclassical Trajectory Study of Atom-Exchange and Vibrational Relaxation Processes in Collisions of Atomic and Molecular
Nitrogen", Journal of Physical Chemistry A 114, 19: 6063 - 6070.
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36. |
Han, Boran; Yang, Huan; Zheng, Yujun; Varandas, A. J. C. 2010. "Quasi-classical trajectory and quantum mechanics study of the reaction H(S-2) + NH -> N(S-4) + H-2", Chemical Physics Letters 493, 4-6: 225 - 228.
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37. |
Joseph, S.; Varandas, A. J. C. 2010. "Ab initio Based DMBE Potential Energy Surface for the Ground Electronic State of the C2H Molecule", Journal of Physical Chemistry A 114, 7: 2655 - 2664.
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38. |
Li, Y. Q; Varandas, A. J. C. 2010. "Ab-Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the Electronic Ground State of the Ammonia
Molecule", Journal of Physical Chemistry A 114, 24: 6669 - 6680.
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39. |
Joseph, S.; Varandas, A. J. C. 2010. "Accurate MRCI and CC Study of the Most Relevant Stationary Points and Other Topographical Attributes for the Ground-State
C2H2 Potential Energy Surface", Journal of Physical Chemistry A 114, 50: 13277 - 13287.
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40. |
Li, Y. Q; Varandas, A. J. C. 2010. "Accurate Potential Energy Surface for the 1(2)A ' State of NH2: Scaling of External Correlation Versus Extrapolation to the
Complete Basis Set Limit", Journal of Physical Chemistry A 114, 36: 9644 - 9654.
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41. |
Poveda, L. A; Varandas, A. J. C. 2010. "Ab Initio Study of Hydrazinyl Radical: Toward a DMBE Potential Energy Surface", Journal of Physical Chemistry A 114, 43: 11663 - 11669.
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42. |
Varandas, A. J. C. 2010. "Geometrical phase effect in Jahn-Teller systems: Twofold electronic degeneracies and beyond", Chemical Physics Letters 487, 1-3: 139 - 146.
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43. |
Varandas, A. J. C. 2010. "Extrapolation to the Complete Basis Set Limit without Counterpoise. The Pair Potential of Helium Revisited", Journal of Physical Chemistry A 114, 33: 8505 - 8516.
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44. |
Viegas, Luis P; Branco, Adriana; Varandas, A. J. C. 2010. "How Well Can Kohn-Sham DFT Describe the HO2 + O-3 Reaction?", Journal of Chemical Theory and Computation 6, 9: 2751 - 2761.
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45. |
Viegas, Luis P; Varandas, A. J. C. 2010. "HO2 + O-3 Reaction: Ab Initio Study and Implications in Atmospheric Chemistry", Journal of Chemical Theory and Computation 6, 2: 412 - 420.
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46. |
Yang, Huan; Varandas, A. J. C. 2010. "Adiabatic quantum dynamics calculations of the rate constant for the N plus NH -> N-2 + H reaction", Chemical Physics Letters 497, 4-6: 159 - 162.
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47. |
Zhang, Lei; Luo, Pingya; Zeng, Rong; Caridade, Pedro J. S. B; Varandas, A. J. C. 2010. "Dynamics study of the atmospheric reaction involving vibrationally excited O-3 with OH", Physical Chemistry Chemical Physics 12, 37: 11362 - 11370.
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48. |
Yang, Huan; Hankel, M.; Varandas, A. J. C; Han, Keli. 2010. "Nonadiabatic quantum dynamics calculations for the N + NH ¿ N2 + H reaction", Physical Chemistry Chemical Physics 12, 33: 9619 - 9619.
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49. |
Varandas, A. J. C. 2010. "Spin-component-scaling second-order Mo¿ller–Plesset theory and its variants for economical correlation energies: Unified theoretical
interpretation and use for quartet N[sub 3]", The Journal of Chemical Physics 133, 6: 064104 - 064104.
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50. |
Ballester, M. Y; Varandas, A. J. C. 2009. "Theoretical Study of the O plus HSO Reaction", International Journal of Chemical Kinetics 41, 7: 455 - 462.
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51. |
Chu, Tian-Shu; Varandas, A. J. C; Han, Ke-Li. 2009. "Nonadiabatic effects in D+ + H-2 and H+ + D-2", Chemical Physics Letters 471, 4-6: 222 - 228.
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52. |
Galvao, B. R. L; Varandas, A. J. C. 2009. "Accurate Double Many-Body Expansion Potential Energy Surface for N-3((4)A") from Correlation Scaled ab Initio Energies with
Extrapolation to the Complete Basis Set Limit", Journal of Physical Chemistry A 113, 52: 14424 - 14430.
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53. |
Joseph, S.; Varandas, A. J. C. 2009. "Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene", Journal of Physical Chemistry A 113, 16: 4175 - 4183.
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54. |
Mota, V. C; Caridade, P. J. S. B; Varandas, A. J. C. 2009. "DIABATIC ELECTRONIC MANIFOLD OF HN2((2)A ') AND N plus NH REACTION DYNAMICS ON ITS LOWEST ADIABAT", Journal of Theoretical & Computational Chemistry 8, 5: 849 - 859.
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55. |
Song, Y. Z; Caridade, P. J. S. B; Varandas, A. J. C. 2009. "Potential Energy Surface for Ground-State H2S via Scaling of the External Correlation, Comparison with Extrapolation to Complete
Basis Set Limit, and Use in Reaction Dynamics", Journal of Physical Chemistry A 113, 32: 9213 - 9219.
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56. |
Varandas, A. J. C. 2009. "A simple, yet reliable, direct diabatization scheme. The (1)Sigma(+)(g) states of C-2", Chemical Physics Letters 471, 4-6: 315 - 321.
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57. |
Varandas, A. J. C. 2009. "Moller-Plesset Perturbation Energies and Distances for HeC20 Extrapolated to the Complete Basis Set Limit", Journal of Computational Chemistry 30, 3: 379 - 388.
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58. |
Song, Y. Z; Varandas, A. J. C. 2009. "Accurate ab initio double many-body expansion potential energy surface for ground-state H[sub 2]S by extrapolation to the
complete basis set limit", The Journal of Chemical Physics 130, 13: 134317 - 134317.
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59. |
Poveda, L. A; Biczysko, M.; Varandas, A. J. C. 2009. "Accurate ab initio based DMBE potential energy surface for the ground electronic state of N[sub 2]H[sub 2]", The Journal of Chemical Physics 131, 4: 044309 - 044309.
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60. |
Varandas, A. J. C. 2009. "Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete
basis set limit and modeling of the radial nonadiabatic coupling", The Journal of Chemical Physics 131, 12: 124128 - 124128.
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61. |
Ballester, M. Y; Varandas, A. J. C. 2008. "Dynamics and kinetics of the S+HO2 reaction: A theoretical study", International Journal of Chemical Kinetics 40, 9: 533 - 540.
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62. |
Caridade, P. J. S. B; Mota, V. C; Mohallem, J. R; Varandas, A. J. C. 2008. "A theoretical study of rate coefficients for the O+NO vibrational relaxation", Journal of Physical Chemistry A 112, 5: 960 - 965.
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63. |
Junqueira, G. M. A; Varandas, A. J. C. 2008. "Extrapolating to the One-Electron Basis Set Limit in Polarizability Calculations", Journal of Physical Chemistry A 112, 41: 10413 - 10419.
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64. |
Mota, Vinicius C; Varandas, A. J. C. 2008. "HN2((2)A ') electronic manifold. II. Ab initio based double-sheeted DMBE potential energy surface via a global diabatization
angle", Journal of Physical Chemistry A 112, 16: 3768 - 3786.
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65. |
Piecuch, Piotr; Wloch, Marta; Varandas, A. J. C. 2008. "Application of renormalized coupled-cluster methods to potential function of water", Theoretical Chemistry Accounts 120, 1-3: 59 - 78.
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66. |
Song, Y. Z; Kinal, A.; Caridade, P. J. S. B; Varandas, A. J. C; Piecuch, P.. 2008. "A comparison of single-reference coupled-cluster and multi-reference configuration interaction methods for representative
cuts of the H2S((1)A ') potential energy surface", Journal of Molecular Structure-Theochem 859, 1-3: 22 - 29.
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67. |
Varandas, A. J. C. 2008. "Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer", Theoretical Chemistry Accounts 119, 5-6: 511 - 521.
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68. |
Varandas, A. J. C. 2008. "An ab initio study of the interaction between He and C(36) with extrapolation to the one electron basis set limit", Chemical Physics Letters 463, 1-3: 225 - 229.
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69. |
Varandas, A. J. C. 2008. "Generalized uniform singlet- and triplet-pair extrapolation of the correlation energy to the one electron basis set limit", Journal of Physical Chemistry A 112, 8: 1841 - 1850.
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70. |
Zhang, Lei; Luo, Pingya; Huang, Zhiyu; Chen, Hong; Varandas, A. J. C. 2008. "Vibrational relaxation of highly vibrationally excited O-3 in collisions with OH", Journal of Physical Chemistry A 112, 31: 7238 - 7243.
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71. |
Juanes-Marcos, Juan C; Varandas, A. J. C; Althorpe, Stuart C. 2008. "Geometric phase effects in resonance-mediated scattering: H+H[sub 2]+] on its lowest triplet electronic state", The Journal of Chemical Physics 128, 21: 211101 - 211101.
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72. |
Galva~o, B. R. L; Rodrigues, S. P. J; Varandas, A. J. C. 2008. "Energy-switching potential energy surface for the water molecule revisited: A highly accurate singled-sheeted form", The Journal of Chemical Physics 129, 4: 044302 - 044302.
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73. |
Varandas, A. J. C. 2008. "Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X¿[sup 1]S[sub g][sup +], B¿[sup
1]¿[sub g], and B[sup ']¿[sup 1]S[sub g][sup +] states of C[sub 2]", The Journal of Chemical Physics 129, 23: 234103 - 234103.
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74. |
Viegas, L. P; Varandas, A. J. C. 2008. "Geometric phase effect in the vibrational states of triplet H_{3}^{+}", Physical Review A 77, 3: 032505 - ..
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75. |
Ferreira, T. M; Alijah, A.; Varandas, A. J. C. 2008. "Hyperspherical nuclear motion of H[sub 3][sup +] and D[sub 3][sup +] in the electronic triplet state, a [sup 3]S[sub u][sup
+]", The Journal of Chemical Physics 128, 5: 054301 - 054301.
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76. |
Alijah, A.; Varandas, A. J. C. 2008. "H[sub 4][sup +]: What do we know about it?", The Journal of Chemical Physics 129, 3: 034303 - 034303.
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77. |
Ballester, M. Y; Caridade, P. J. S. B; Varandas, A. J. C. 2007. "Dynamics and kinetics of the H+SO2 reaction: A theoretical study", Chemical Physics Letters 439, 4-6: 301 - 307.
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78. |
Ballester, M. Y; Varandas, A. J. C. 2007. "Theoretical study of the reaction OH+SO -> H+SO2", Chemical Physics Letters 433, 4-6: 279 - 285.
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79. |
Caridade, P. J. S. B; Poveda, L. A; Rodrigues, S. P. J; Varandas, A. J. C. 2007. "Recalibrated double many-body expansion potential energy surface and dynamics calculations for HN2", Journal of Physical Chemistry A 111, 7: 1172 - 1178.
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80. |
Chu, Tian S; Duan, Yun B; Yuan, Shu P; Varandas, A. J. C. 2007. "Accurate quantum wave packet study of the N(D-2)+D-2 reaction", Chemical Physics Letters 444, 4-6: 351 - 354.
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81. |
Ju, Li-Ping; Han, Ke-Li; Varandas, A. J. C. 2007. "Variational transition-state theory study of the atmospheric reaction OH+O-3 -> HO2+O-2", International Journal of Chemical Kinetics 39, 3: 148 - 153.
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82. |
Mota, Vinicius C; Varandas, A. J. C. 2007. "HN2((2)A(')) electronic manifold. I. A global ab initio study of first two states", Journal of Physical Chemistry A 111, 41: 10191 - 10195.
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83. |
Qi, Yan; Han, Ke-li; Varandas, A.J. C. 2007. "Direct dynamics simulation of reaction between F-2 and ethylene", Chinese Journal of Chemical Physics 20, 2: 109 - 112.
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84. |
Teixeira, O. B. M; Marques, J. M. C; Varandas, A. J. C. 2007. "Kinetics and dynamics of O + OC1O reaction in a modified many-body expansion potential energy surface for ClO3", International Journal of Chemical Kinetics 39, 7: 422 - 430.
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85. |
Varandas, A. J. C. 2007. "Accurate global ab initio potentials at low-cost by correlation scaling and extrapolation to the one-electron basis set limit", Chemical Physics Letters 443, 4-6: 398 - 407.
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86. |
Varandas, A. J. C. 2007. "Accurate ab initio-based molecular potentials: from extrapolation methods to global modelling", Physica Scripta 76, 3: C28 - C35.
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87. |
Varandas, A. J. C. 2007. "Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics", Chemical Physics Letters 439, 4-6: 386 - 392.
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88. |
Viegas, L. P; Alijah, Alexander; Varandas, A. J. C. 2007. "Accurate ab initio based multisheeted double many-body expansion potential energy surface for the three lowest electronic
singlet states of H[sub 3][sup +]", The Journal of Chemical Physics 126, 7: 074309 - 074309.
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89. |
Varandas, A. J. C. 2007. "Extrapolating to the one-electron basis-set limit in electronic structure calculations", The Journal of Chemical Physics 126, 24: 244105 - 244105.
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90. |
Varandas, A. J. C. 2007. "Accurate ab initio potentials at low cost via correlation scaling and extrapolation: Application to CO(A [sup 1]¿)", The Journal of Chemical Physics 127, 11: 114316 - 114316.
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91. |
Batista, V. M. O; Rodrigues, S. P. J; Varandas, A. J. C. 2007. "Ground and excited state potentials of CO revisited", Asian J. Spectrosc., 11: 133 - 142. |
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92. |
Alijah, A.; Varandas, A. J. C. 2006. "Ro-vibrational states of triplet H2D", Journal of Physical Chemistry A 110, 16: 5499 - 5503.
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93. |
Alijah, Alexander; Varandas, A. J. C. 2006. "H-3(+) in the electronic triplet state: current status", Philosophical Transactions of the Royal Society a-Mathematical Physical and Engineering Sciences 364, 1848: 2889 - 2901.
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94. |
Biczysko, M.; Poveda, L. A; Varandas, A. J. C. 2006. "Accurate MRCI study of ground-state N(2)H(2) potential energy surface", Chemical Physics Letters 424, 1-3: 46 - 53.
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95. |
Chen, X. F; Zhang, X.; Han, K. L; Varandas, A. J. C. 2006. "Ab initio study of the H+ClONO2 reaction", Chemical Physics Letters 421, 4-6: 453 - 459.
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96. |
Chu, T. S; Han, K. L; Varandas, A. J. C. 2006. "A quantum wave packet dynamics study of the N(D-2)+H-2 reaction", Journal of Physical Chemistry A 110, 4: 1666 - 1671.
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97. |
Hellman, A.; Baerends, E. J; Biczysko, M.; Bligaard, T.; Christensen, C. H; Clary, D. C; Dahl, S.; van Harrevelt, R; Honkala, K.; Jonsson, H.; Kroes, G. J; Luppi, M.; Manthe, U.; Norskov, J. K; Olsen, R. A; Rossmeisl, J.; Skulason, E.; Tautermann, C. S; Varandas, A. J. C; Vincent, J. K. 2006. "Predicting catalysis: Understanding ammonia synthesis from first-principles calculations", Journal of Physical Chemistry B 110, 36: 17719 - 17735.
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98. |
Varandas, A. J. C; Chu, T. S; Han, K. L; Caridade, Pjsb. 2006. "Accurate rate constant and quantum effects for N(D-2)+H-2 reaction", Chemical Physics Letters 421, 4-6: 415 - 420.
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99. |
Varandas, A. J. C; Poveda, L. A. 2006. "Accurate DMBE potential energy surface for the N(D-2)+H-2((1)Sigma(+)(g)) reaction using an improved switching function formalism", Theoretical Chemistry Accounts 116, 4-5: 404 - 419.
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100. |
Varandas, A. J. C; Piecuch, P.. 2006. "Extrapolating potential energy surfaces by scaling electron correlation at a single geometry", Chemical Physics Letters 430, 4-6: 448 - 453.
|
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101. |
Varandas, A. J. C; Rodrigues, S. P. J; Batista, V. M. O. 2006. "Direct fit of extended Hartree-Fock approximate correlation energy model to spectroscopic data", Chemical Physics Letters 424, 4-6: 425 - 431.
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102. |
Varandas, A. J. C; Rodrigues, S. P. J. 2006. "New double many-body expansion potential energy surface for ground-state HCN from a multiproperty fit to accurate ab initio
energies and rovibrational calculations", Journal of Physical Chemistry A 110, 2: 485 - 493.
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103. |
Zhang, Lei; Luo, Pingya; Huang, Zhiyu; Varandas, A. J. C. 2006. "Dynamics study of the OH+O-3 atmospheric reaction with both reactants vibrationally excited", Journal of Physical Chemistry A 110, 51: 13836 - 13842.
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104. |
Lu, Rui-Feng; Chu, Tian-Shu; Zhang, Yan; Han, Ke-Li; Varandas, A. J. C; Zhang, John Z. H. 2006. "Nonadiabatic effects in the H+D[sub 2] reaction", The Journal of Chemical Physics 125, 13: 133108 - 133108.
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105. |
Varandas, A. J. C; Caridade, P. J. S. B; Zhang, J. Z. H; Cui, Q.; Han, K. L. 2006. "Dynamics of X+CH[sub 4] (X=H,O,Cl) reactions: How reliable is transition state theory for fine-tuning potential energy surfaces?", The Journal of Chemical Physics 125, 6: 064312 - 064312.
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106. |
Ballester, M. Y; Varandas, A. J. C. 2005. "Double many-body expansion potential energy surface for ground state HSO2", Physical Chemistry Chemical Physics 7, 11: 2305 - 2317.
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107. |
Caridade, Pjsb; Rodrigues, S. P. J; Sousa, F.; Varandas, A. J. C. 2005. "Unimolecular and bimolecular calculations for HN2", Journal of Physical Chemistry A 109, 10: 2356 - 2363.
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108. |
Poveda, L. A; Varandas, A. J. C. 2005. "Repulsive double many-body expansion potential energy surface for the reactions N(S-4)+H-2 reversible arrow NH(X-3 Sigma(-))+H
from accurate ab initio calculations", Physical Chemistry Chemical Physics 7, 15: 2867 - 2873.
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109. |
Varandas, A. J. C. 2005. "Reply to the comment on "Are vibrationally excited molecules a clue for the O-3 deficit problem and HOx dilemma in the middle
atmosphere?"", Journal of Physical Chemistry A 109, 11: 2700 - 2702.
|
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110. |
Varandas, A. J. C. 2005. "What are the implications of nonequilibrium in the O+OH and O+HO2 reactions?", Chemphyschem 6, 3: 453 - 465.
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111. |
Varandas, A. J. C; Alijah, A.; Cernei, M.. 2005. "A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H-3(+)(a(3)
E ')", Chemical Physics 308, 3: 285 - 295.
|
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112. |
Varandas, A. J. C; Zhang, L.. 2005. "Vibrational relaxation of highly excited HO2 in collisions with O-2", Chemical Physics Letters 402, 4-6: 399 - 407.
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113. |
Viegas, L. P; Alijah, A.; Varandas, A. J. C. 2005. "Symmetry analysis of the vibronic states in the upper conical potential (2(3)A') of triplet H-3(+)", Journal of Physical Chemistry A 109, 15: 3307 - 3310.
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114. |
Varandas, A. J. C; Alijah, Alexander; Cernei, Mihail. 2005. "A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+()", Chemical Physics 308, 3: 285 - 295.
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115. |
Biczysko, M.; Poveda, L. A; Varandas, A. J. C. 2005. "Single-sheeted double many-body expansion potential energy surface for N2H2 ((1)A) from accurate MRCI calculations", Abstracts of Papers of the American Chemical Society 230, .: U2901 - U2901. |
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116. |
Caridade, Pjbs; Varandas, A. J. C. 2004. "Dynamics study of the N(S-4)+O-2 reaction and its reverse", Journal of Physical Chemistry A 108, 16: 3556 - 3564.
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117. |
Silveira, D. M; Caridade, Pjsb; Varandas, A. J. C. 2004. "Dynamics study of the O+HO(2) reaction using two DMBE potential energy surfaces: The role of vibrational excitation", Journal of Physical Chemistry A 108, 41: 8721 - 8730.
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118. |
Teitelbaum, H.; Caridade, Pjsb; Varandas, A. J. C. 2004. "Calculation of the rate constant for state-selected recombination of H+O-2(v) as a function of temperature and pressure", Journal of Chemical Physics 120, 22: 10483 - 10500.
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119. |
Teixeira, O. B. M; Marques, J. M. C; Varandas, A. J. C. 2004. "Dynamics study of CIO+O-2 collisions and their role in the chemistry of stratospheric ozone", Physical Chemistry Chemical Physics 6, 9: 2179 - 2184.
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120. |
Varandas, A. J. C. 2004. "Are vibrationally excited molecules a clue for the "O-3 deficit problem" and "HOx dilemma" in the middle atmosphere?", Journal of Physical Chemistry A 108, 5: 758 - 769.
|
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121. |
Varandas, A. J. C. 2004. "Reactive and non-reactive vibrational quenching in O+OH collisions", Chemical Physics Letters 396, 1-3: 182 - 190.
|
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122. |
Varandas, A. J. C; Zhang, L.. 2004. "Dynamics of HO2+O-3 reaction using a test DMBE potential energy surface: does it occur via oxygen or hydrogen atom abstraction?", Chemical Physics Letters 385, 5-6: 409 - 416.
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123. |
Viegas, L. P; Cernei, M.; Alijah, A.; Varandas, A. J. C. 2004. "Accurate double many-body expansion potential energy surface for triplet H-3(+). II. The upper adiabatic sheet (2 (3)A ')", Journal of Chemical Physics 120, 1: 253 - 259.
|
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124. |
Varandas, A. J. C; Xu, Z. R. 2004. "Geometric phase effect at N-fold electronic degeneracies in Jahn-Teller systems", International Journal of Quantum Chemistry 99, 4: 385 - 392.
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125. |
Alijah, A.; Varandas, A. J. C. 2004. "Symmetry Properties of Rovibronic States of an X3 Molecule in an Upright Conical Potential", Physical Review Letters 93, 24: 243003 - ..
|
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126. |
Naduvalath, B.; Sultanov, R.; Varandas, A. J. C. 2004. "Application of mixed-quantum classical methods to non-equilibrium chemistry in the middle and upper atmosphere", Abstracts of Papers of the American Chemical Society 227, .: U340 - U340. |
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127. |
Alijah, A.; Viegas, L. P; Cernei, M.; Varandas, A. J. C. 2003. "Ro-vibrational states of triplet H-3(+) (alpha(3)Sigma(+)(u)): The lowest 19 bands", Journal of Molecular Spectroscopy 221, 2: 163 - 173.
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128. |
Caridade, Pjsb; Llanio-Trujillo, J. L; Varandas, A. J. C. 2003. "Nascent versus "steady-state" rovibrational distributions in the products of the O(P-3)+O-3((X)over tilde(1)A) reaction", Journal of Physical Chemistry A 107, 50: 10926 - 10932.
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129. |
Cernei, M.; Alijah, A.; Varandas, A. J. C. 2003. "Accurate double many-body expansion potential energy surface for triplet H-3(+). I. The lowest adiabatic sheet (a(3)Sigma(+)(u))", Journal of Chemical Physics 118, 6: 2637 - 2646.
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130. |
Marques, J. M. C; Riganelli, A.; Varandas, A. J. C. 2003. "Classical trajectory method: A+BC coplanar collisions", Quimica Nova 26, 5: 769 - 778. |
|
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131. |
Poveda, L. A; Varandas, A. J. C. 2003. "Accurate single-valued double many-body expansion potential energy surface for ground-state HN2", Journal of Physical Chemistry A 107, 39: 7923 - 7930.
|
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132. |
Rodrigues, S. P. J; Varandas, A. J. C. 2003. "Dynamics study of the reaction S+O-2 -> SO+O and its reverse on a single-valued double many-body expansion potential energy
surface for ground-state SO2", Journal of Physical Chemistry A 107, 28: 5369 - 5374.
|
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133. |
Varandas, A. J. C. 2003. "Steady-state distributions of O-2 and OH in the high atmosphere and implications in the ozone chemistry", Journal of Physical Chemistry A 107, 19: 3769 - 3777.
|
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134. |
Varandas, A. J. C. 2003. "A realistic multi-sheeted potential energy surface for NO2((2)A ') from the double many-body expansion method and a novel
multiple energy-switching scheme", Journal of Chemical Physics 119, 5: 2596 - 2613.
|
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135. |
Varandas, A. J. C; Viegas, L. P. 2003. "Cone states of tri-hydrogen isotopomers and criterion for the geometric phase effect", Chemical Physics Letters 367, 5-6: 625 - 632.
|
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136. |
Borges, I.; Varandas, A.J.C.; Rocha, A.B.; Bielschowsky, C.E.. 2003. "Forbidden transitions in benzene", Journal of Molecular Structure: THEOCHEM 621, 1-2: 99 - 105.
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137. |
Marques, Jorge M. C; Riganelli, Antonio; Varandas, A. J. C. 2003. "O método das trajectórias clássicas: colisões coplanares do tipo A+BC", Química Nova 26, 5: 769 - 778.
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138. |
Ansari, W. U. H; Varandas, A. J. C. 2002. "Six-dimensional energy-switching potential energy surface for HeHCN", Journal of Physical Chemistry A 106, 40: 9338 - 9344.
|
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139. |
Caridade, Pjsb; Sabin, J.; Garrido, J. D; Varandas, A. J. C. 2002. "Dynamics of OH plus O-2 vibrational relaxation processes", Physical Chemistry Chemical Physics 4, 20: 4959 - 4969.
|
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140. |
Fernandez-Ramos, A.; Varandas, A. J. C. 2002. "A VTST study of the H+O-3 and O+HO2 reactions using a six-dimensional DMBE potential energy surface for ground state HO3", Journal of Physical Chemistry A 106, 16: 4077 - 4083.
|
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141. |
Garrido, J. D; Caridade, Pjsb; Varandas, A. J. C. 2002. "Dynamics study of the OH+O-2 branching atmospheric reaction. 4. Influence of vibrational relaxation in collisions involving
highly excited species", Journal of Physical Chemistry A 106, 21: 5314 - 5322.
|
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142. |
Kryachko, E. S; Varandas, A. J. C. 2002. "Existence of strictly diabatic basis sets for the two-state problem", International Journal of Quantum Chemistry 89, 4: 255 - 259.
|
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143. |
Martinez-Nunez, E.; Vazquez, S. A; Varandas, A. J. C. 2002. "Unimolecular reaction dynamics of HSO. Analysis of the influence of different barrier samplings on the product energy distributions", Physical Chemistry Chemical Physics 4, 2: 279 - 287.
|
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144. |
Marques, J. M. C; Voronin, A. I; Varandas, A. J. C. 2002. "Li+Li-2 dissociation reaction using the self-consistent potential and trajectory surface hopping methods", Journal of Physical Chemistry A 106, 15: 3673 - 3680.
|
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145. |
Prudente, F. V; Varandas, A. J. C. 2002. "A direct evaluation of the partition function and thermodynamic data for water at high temperatures", Journal of Physical Chemistry A 106, 25: 6193 - 6200.
|
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146. |
Rodrigues, S. P. J; Sabin, J. A; Varandas, A. J. C. 2002. "Single-valued double many-body expansion potential energy surface of ground-state SO2", Journal of Physical Chemistry A 106, 3: 556 - 562.
|
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147. |
Varandas, A. J. C. 2002. "HOx catalytic cycles for ozone depletion hiding?", Chemphyschem 3, 5: 433 - +.
|
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148. |
Varandas, A. J. C; Llanio-Trujillo, J. L. 2002. "On triplet tetraoxygen: ab initio study along minimum energy path and global modelling", Chemical Physics Letters 356, 5-6: 585 - 594.
|
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149. |
Varandas, A. J. C; Rodrigues, S. P. J. 2002. "A realistic double many-body expansion potential energy surface for SO2((X)over-tilde(1) A ') from a multiproperty fit to
accurate ab initio energies and vibrational levels", Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 58, 4: 629 - 647.
|
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150. |
Zhang, L.; Varandas, A. J. C. 2002. "Dynamics study of the O-2+HO2 atmospheric reaction with both reactants highly vibrationally excited", Journal of Physical Chemistry A 106, 49: 11911 - 11916.
|
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151. |
Varandas, A. J. C; Llanio-Trujillo, J. L. 2002. " DYNAMICS OF O + O 3 REACTION ON A NEW POTENTIAL ENERGY SURFACE FOR GROUND-TRIPLET
TETRAOXYGEN: SPECTATOR BOND MECHANISM REVISITED ", Journal of Theoretical and Computational Chemistry 01, 01: 31 - 43.
|
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152. |
Borges, I.; Caridade, Pjsb; Varandas, A. J. C. 2001. "Potential energy curves for X (1)Sigma+ and A (1)Pi states of CO: The A (1)Pi (v '=1-23) <- X (1)Sigma+ (v ''=0, 1) transitions", Journal of Molecular Spectroscopy 209, 1: 24 - 29.
|
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153. |
Caridade, Pjsb; Betancourt, M.; Garrido, J. D; Varandas, A. J. C. 2001. "Dynamics study of the OH+O-2 branching atmospheric reaction. 3. Dissociation in collisions of vibrationally excited reactants", Journal of Physical Chemistry A 105, 31: 7435 - 7440.
|
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154. |
Caridade, Pjsb; Zhang, L.; Garrido, J. D; Varandas, A. J. C. 2001. "Dynamics study of the OH+O-2 branching atmospheric reaction. 2. Influence of reactants internal energy in HO2 and O-3 formation", Journal of Physical Chemistry A 105, 18: 4395 - 4402.
|
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155. |
Friedrich, O.; Alijah, A.; Xu, Z. R; Varandas, A. J. C. 2001. "Bound ro-vibronic states of triplet H-3+", Physical Review Letters 86, 7: 1183 - 1186.
|
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156. |
Marques, J. M. C; Varandas, A. J. C. 2001. "On the high pressure rate constants for the H/Mu+O-2 addition reactions", Physical Chemistry Chemical Physics 3, 4: 505 - 507.
|
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157. |
Martinez-Nunez, E.; Varandas, A. J. C. 2001. "Single-valued DMBE potential energy surface for HSO: A distributed n-body polynomial approach", Journal of Physical Chemistry A 105, 24: 5923 - 5932.
|
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158. |
Marques, J. M. C; Varandas, A. J. C. 2001. "Reply to the 'Comment on "On the high pressure rate constants for the H/Mu+O-2 addition reactions''' by L. B. Harding, J.
Troe and V. G. Ushakov, Phys. Chem. Chem. Phys., 2001, 3, 2630", Physical Chemistry Chemical Physics 3, 13: 2632 - 2633.
|
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159. |
Prudente, F. V; Riganelli, A.; Varandas, A. J. C. 2001. "Calculation of the rovibrational partition function using classical methods with quantum corrections", Journal of Physical Chemistry A 105, 21: 5272 - 5279.
|
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160. |
Riganelli, A.; Prudente, F. V; Varandas, A. J. C. 2001. "On the rovibrational partition function of molecular hydrogen at high temperatures", Journal of Physical Chemistry A 105, 41: 9518 - 9521.
|
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161. |
Prudente, F. V; Riganelli, A.; Varandas, A. J. C. 2001. "The discrete variable representation method for bound state eigenvalues and eigenfunctions", Revista Mexicana De Fisica 47, 6: 568 - 575. |
|
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162. |
Urbano, A. P. A; Prudente, F. V; Riganelli, A.; Varandas, A. J. C. 2001. "Vibrational partition functions for atom-diatom and atom-triatom van der Waals systems", Physical Chemistry Chemical Physics 3, 22: 5000 - 5005.
|
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163. |
Varandas, A. J. C; Caridade, Pjsb. 2001. "The OH(nu ')+O-2(upsilon '') reaction: a new source of stratospheric ozone?", Chemical Physics Letters 339, 1-2: 1 - 8.
|
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164. |
Varandas, A. J. C; Zhang, L.. 2001. "OH(nu)+O-3: Does chemical reaction dominate over nonreactive quenching?", Chemical Physics Letters 340, 1-2: 62 - 70.
|
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165. |
Xu, Z. R; Varandas, A. J. C. 2001. "Nuclear dynamics in the vicinity of a crossing seam: Vibrational spectrum of HD2 revisited", International Journal of Quantum Chemistry 83, 5: 279 - 285.
|
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166. |
Xu, Z. R; Varandas, A. J. C. 2001. "Vibrational calculations for the HD2 first-excited electronic state using a coordinate-transformation technique", Journal of Physical Chemistry A 105, 11: 2246 - 2250.
|
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167. |
Yu, H. G; Varandas, A. J. C. 2001. "Ab initio theoretical calculation and potential energy surface for ground-state HO3", Chemical Physics Letters 334, 1-3: 173 - 178.
|
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168. |
Zhang, L.; Varandas, A. J. C. 2001. "Dynamics of the OH(v=1,2,4)+O-3 atmospheric reaction", Physical Chemistry Chemical Physics 3, 8: 1439 - 1445.
|
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169. |
Zhang, L.; Varandas, A. J. C. 2001. "Dynamics study of the O-2(v)+HO2 atmospheric reaction", Journal of Physical Chemistry A 105, 45: 10347 - 10355.
|
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170. |
Boggio-Pasqua, M.; Voronin, A. I; Halvick, P.; Rayez, J. C; Varandas, A. J. C. 2000. "Coupled ab initio potential energy surfaces for the two lowest (2)A ' electronic states of the C2H molecule", Molecular Physics 98, 23: 1925 - 1938. |
|
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171. |
Marques, J. M. C; Llanio-Trujillo, J. L; Varandas, A. J. C. 2000. "Isotope effect on unimolecular dissociation of MuO(2): a classical trajectory study", Physical Chemistry Chemical Physics 2, 16: 3583 - 3589.
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172. |
Pena-Gallego, A.; Abreu, P. E; Varandas, A. J. C. 2000. "MRCI calculation, scaling of the external correlation, and modeling of potential energy curves for HCl and OCl", Journal of Physical Chemistry A 104, 26: 6241 - 6246.
|
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173. |
Riganelli, A.; Prudente, F. V; Varandas, A. J. C. 2000. "Evaluation of vibrational partition functions for polyatomic systems: quantum versus classical methods for H2O and Ar center
dot center dot center dot CN", Physical Chemistry Chemical Physics 2, 18: 4121 - 4129.
|
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174. |
Rodrigues, S. P. J; Varandas, A. J. C. 2000. "On the variation of the electric quadrupole moment with internuclear distance and the atom-diatom long-range electrostatic
interaction energy", Physical Chemistry Chemical Physics 2, 4: 435 - 439.
|
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175. |
Varandas, A. J. C. 2000. "Four-atom bimolecular reactions with relevance in environmental chemistry: theoretical work", International Reviews in Physical Chemistry 19, 2: 199 - 245.
|
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176. |
Varandas, A. J. C. 2000. "Basis-set extrapolation of the correlation energy", Journal of Chemical Physics 113, 20: 8880 - 8887.
|
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177. |
Varandas, A. J. C; Voronin, A. I; Caridade, Pjsb; Riganelli, A.. 2000. "Is there a barrier for the C-2v insertion reaction in O(D-1)+H-2? A test dynamics study based on two-valued energy-switching
potential energy surfaces", Chemical Physics Letters 331, 2-4: 331 - 338.
|
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178. |
Varandas, A. J. C; Voronin, A. I; Borges, I.. 2000. "On the interaction of two conical intersections: the H-6 system", Chemical Physics Letters 331, 2-4: 285 - 289.
|
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179. |
Varandas, A. J. C; Zhang, L.. 2000. "Test studies on the potential energy surface and rate constant for the OH+O-3 atmospheric reaction", Chemical Physics Letters 331, 5-6: 474 - 482.
|
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180. |
Xu, Z. R; Baer, M.; Varandas, A. J. C. 2000. "On phase factors and geometric phases in isotopes of H-3: A line integral study", Journal of Chemical Physics 112, 6: 2746 - 2751.
|
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181. |
Varandas, A. J. C; Xu, Z. R. 2000. "Singularities in the Hamiltonian at electronic degeneracies", Chemical Physics 259, 2-3: 173 - 179.
|
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182. |
Varandas, A. J. C; Xu, Z. R. 2000. "Nuclear dynamics in the vicinity of the crossing seam: Theory and application to vibrational spectrum of H-3", Journal of Chemical Physics 112, 5: 2121 - 2127.
|
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183. |
Varandas, A. J. C; Xu, Z. R. 2000. "On the behavior of single-surface nuclear wavefunctions in the vicinity of the conical intersection for an X-3 system", Chemical Physics Letters 316, 3-4: 248 - 256.
|
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184. |
Xu, Z. R; Varandas, A. J. C. 2000. "Geometric phase effect in isotopomers of X-3 systems: Use of a split basis technique for the cone states of HD2", International Journal of Quantum Chemistry 80, 3: 454 - 460.
|
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185. |
Abreu, P. E; Varandas, A. J. C. 2000. "First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double
many-body expansion method", Physical Chemistry Chemical Physics 2, 11: 2471 - 2480.
|
|
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186. |
Varandas, A. J. C. 2000. "Four-atom bimolecular reactions with relevance in environmental chemistry: Theoretical work", International Reviews in Physical Chemistry 19, 2: 199 - 245.
|
|
|
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187. |
Baer, M.; Englman, R.; Varandas, A. J. C. 1999. "Adiabatic-diabatic transformations for molecular systems: a model study of two interacting conical intersections", Molecular Physics 97, 11: 1185 - 1191. |
|
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188. |
Baer, M.; Varandas, A. J. C; Englman, R.. 1999. "Topological effects due to conical intersections: A model study of two interacting conical intersections", Journal of Chemical Physics 111, 21: 9493 - 9497.
|
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189. |
Garrido, J. D; Caridade, Pjsb; Varandas, A. J. C. 1999. "Dynamics study of the HO(v '=0)+O-2(v '') branching atmospheric reaction. 1. Formation of hydroperoxyl radical", Journal of Physical Chemistry A 103, 25: 4815 - 4822.
|
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190. |
Llanio-Trujillo, J. L; Marques, J. M. C; Varandas, A. J. C. 1999. "Mode specificity study in unimolecular dissociation of nonrotating H2O, DHO, and MuHO molecules", Journal of Physical Chemistry A 103, 50: 10907 - 10914.
|
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191. |
Marques, J. M. C; Voronin, A. I; Varandas, A. J. C. 1999. "Comparative trajectory surface hopping study for the Li+Li-2(X (1)Sigma(g) (+)), Na+Li-2(X (1)Sigma(g) (+)) and Li+Na-2(X
(1)Sigma(g) (+)) dissociation reactions", Physical Chemistry Chemical Physics 1, 11: 2657 - 2665.
|
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192. |
Mil'nikov, G. V; Varandas, A. J. C. 1999. "Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping
method revisited and collinear H+H-2 exchange reaction near the classical threshold", Physical Chemistry Chemical Physics 1, 6: 1071 - 1079.
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193. |
Mil'nikov, G. V; Varandas, A. J. C. 1999. "Semiclassical theory of multidimensional tunneling and the hopping method", Journal of Chemical Physics 111, 18: 8302 - 8312.
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194. |
Riganelli, A.; Wang, W.; Varandas, A. J. C. 1999. "Monte Carlo simulation approach to internal partition functions for van der Waals molecules", Journal of Physical Chemistry A 103, 41: 8303 - 8308.
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195. |
Szichman, H.; Varandas, A. J. C. 1999. "Approximate quantum mechanical cross sections and rate constants for the H+O-3 atmospheric reaction using novel elastic optimum
angle adiabatic approaches", Journal of Physical Chemistry A 103, 13: 1967 - 1971.
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196. |
Rodrigues, S. P. J; Varandas, A. J. C. 1999. "On the rate constant for the association reaction H+CN+Ar -> HCN+Ar", Journal of Physical Chemistry A 103, 32: 6366 - 6372.
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197. |
Varandas, A. J. C. 1999. "A simple model for vibrational stretching in diatomics at fullerenes", Asian Journal of Spectroscopy 3, 2: 79 - 90. |
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198. |
Varandas, A. J. C; Xu, Z. R. 1999. "Vibrational spectrum of Li-3 first-excited electronic doublet state: Geometric-phase effects and statistical analysis", International Journal of Quantum Chemistry 75, 2: 89 - 109.
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199. |
Varandas, A. J. C; Yu, H. G; Xu, Z. R. 1999. "Vibrational spectrum of ground state Li-3 and statistical analysis of the energy levels", Molecular Physics 96, 8: 1193 - 1206. |
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200. |
Varandas, A.J.C.; Yu, H.G.. 1999. "Dimensionality effects on transition state resonances for and reactive collisions", Journal of Molecular Structure: THEOCHEM 493, 1-3: 81 - 88.
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201. |
Jimeno, P.; Voronin, A. I; Varandas, A. J. C. 1998. "Ab initio MRCI calculation and modeling of the A(1)Pi potential energy curve of CO", Journal of Molecular Spectroscopy 192, 1: 86 - 90.
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202. |
Szichman, H.; Baer, M.; Varandas, A. J. C. 1998. "Quantum dynamical rate constant for the H+O-3 reaction using a six-dimensional double many-body expansion potential energy
surface revisited", Journal of Physical Chemistry A 102, 45: 8909 - 8912.
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203. |
Rodrigues, S. P. J; Varandas, A. J. C. 1998. "Dynamics study of the reaction Ar+HCN -> Ar+H+CN", Journal of Physical Chemistry A 102, 31: 6266 - 6273.
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204. |
Varandas, A. J. C; Abreu, P. E. 1998. "Quasi-ab initio dynamics: a test trajectory study of the H+H-2 reaction using energies and gradients based on scaling of the
external correlation", Chemical Physics Letters 293, 3-4: 261 - 269.
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205. |
Varandas, A. J. C; Voronin, A. I; Caridade, Pjsb. 1998. "Energy switching approach to potential surfaces. III. Three-valued function for the water molecule", Journal of Chemical Physics 108, 18: 7623 - 7630.
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206. |
Varandas, A. J. C; Szichman, H.. 1998. "A three-dimensional quantum mechanical study of the O+HO2 atmospheric reaction: infinite-order sudden approximation and novel
adiabatic approaches vs. quasiclassical trajectories", Chemical Physics Letters 295, 1-2: 113 - 121.
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207. |
Varandas, A. J. C; Rodrigues, S. P. J; Gomes, P. A. J. 1998. "Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule", Chemical Physics Letters 297, 5-6: 458 - 466.
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208. |
Wang, W.; Varandas, A. J. C. 1998. "On the O-2(v ')+O-2(v '') atmospheric reaction. II. The role of rotational excitation", Chemical Physics 236, 1-3: 181 - 188.
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209. |
Wang, W.; Gonzalez-Jonte, R.; Varandas, A. J. C. 1998. "Quasiclassical trajectory study of the environmental reaction O+HO2 -> OH+O-2", Journal of Physical Chemistry A 102, 35: 6935 - 6941.
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210. |
Voronin, A. I; Marques, J. M. C; Varandas, A. J. C. 1998. "Trajectory surface hopping study of the Li+Li-2(X-1 Sigma(+)(g)) dissociation reaction", Journal of Physical Chemistry A 102, 30: 6057 - 6062.
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211. |
Jimeno, P.; Rayez, J. C; Abreu, P. E; Varandas, A. J. C. 1997. "Toward a single-valued DMBE potential energy surface for CHNO((3)A) .1. Diatomic fragments", Journal of Physical Chemistry A 101, 26: 4828 - 4834.
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212. |
Marques, J. M. C; Varandas, A. J. C. 1997. "Classical trajectory study of mode specificity and rotational effects in unimolecular dissociation of HO2", Journal of Physical Chemistry A 101, 28: 5168 - 5173.
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213. |
Szichman, H.; Baer, M.; Varandas, A. J. C. 1997. "Quantum dynamical rate constant for the H+O-3 reaction using a six-dimensional double many-body expansion potential energy
surface", Journal of Physical Chemistry A 101, 47: 8817 - 8821.
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214. |
Varandas, A. J. C. 1997. "Energy switching approach to potential surfaces: An accurate single-valued function for the water molecule (vol 105, pg 3524,
1996)", Journal of Chemical Physics 107, 15: 5987 - 5987.
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215. |
Varandas, A. J. C. 1997. "Energy switching approach to potential surfaces .2. Two-valued function for the water molecule", Journal of Chemical Physics 107, 3: 867 - 878.
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216. |
Varandas, A. J. C; Rodrigues, S. P. J. 1997. "Double many-body expansion potential energy surface for ground-state HCN based on realistic long range forces and accurate
ab initio calculations", Journal of Chemical Physics 106, 23: 9647 - 9658.
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217. |
Varandas, A. J. C; Wang, W.. 1997. "On the O-2 (upsilon')+O-2 (upsilon'') atmospheric reaction: A quasiclassical trajectory study", Chemical Physics 215, 2: 167 - 182.
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218. |
Varandas, A. J. C; Voronin, A. I; Jimeno, P.. 1997. "Conical intersections between the two lowest (1)A' potential energy surfaces of HCN, and the role of three-body effects", Journal of Chemical Physics 107, 23: 10014 - 10028.
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219. |
Varandas, A. J. C; Voronin, A. I; Riganelli, A.; Caridade, Pjsb. 1997. "Cross sections and rate constants for the O(D-1)+H-2 reaction using a single-valued energy-switching potential energy surface", Chemical Physics Letters 278, 4-6: 325 - 332.
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220. |
Varandas, A. J. C; Yu, H. G. 1997. "Double many-body expansion potential energy surface for ground-state HO3", Molecular Physics 91, 2: 301 - 318.
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221. |
Varandas, A. J. C; Yu, H. G. 1997. "Geometric phase effects on transition-state resonances and bound vibrational states of H-3 via a time-dependent wavepacket
method", Journal of the Chemical Society-Faraday Transactions 93, 5: 819 - 824.
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222. |
Varandas, A. J. C; Yu, H. G. 1997. "Geometric phase effects on transition-state resonances and bound vibrational states of H-3 via a time-dependent wavepacket
method (vol 93, pg 819, 1997)", Journal of the Chemical Society-Faraday Transactions 93, 19: 3599 - 3599. |
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223. |
Yu, H. G; Varandas, A. J. C. 1997. "Dynamics of H(D)+O-3 reactions on a double many-body expansion potential-energy surface for ground state HO3", Journal of the Chemical Society-Faraday Transactions 93, 16: 2651 - 2656.
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224. |
Varandas, A. J. C; Voronin, A. I. 1997. "On the potential energy curve of CO", Asian J. Spectrosc., 1: 135 - 140. |
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225. |
Marques, J. M. C; Wang, W.; Pais, Aacc; Varandas, A. J. C. 1996. "Dynamics study of the H+ArO2 multichannel reaction", Journal of Physical Chemistry 100, 44: 17513 - 17522.
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226. |
Pais, Aacc; Voronin, A. I; Varandas, A. J. C. 1996. "Dynamics of the Li+Li-2 reaction: Coexistence of statistical and direct attributes", Journal of Physical Chemistry 100, 18: 7480 - 7487.
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227. |
Varandas, A. J. C. 1996. "Energy switching approach to potential surfaces: An accurate single-valued function for the water molecule", Journal of Chemical Physics 105, 9: 3524 - 3531.
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228. |
Varandas, A. J. C; Pais, Aacc; Marques, J. M. C; Wang, W.. 1996. "On the chaperon mechanism for association rate constants: The formation of HO2 and O-3", Chemical Physics Letters 249, 3-4: 264 - 271.
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229. |
Varandas, A. J. C; Milnikov, G. V. 1996. "Incorporation of tunneling effects in classical trajectories via a method of canonical transformations", Chemical Physics Letters 259, 5-6: 605 - 610.
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230. |
Varandas, A. J. C; Yu, H. G. 1996. "Theoretical 3D study of transition state resonances for the H+H-2 reaction using two coupled diabatic potential energy surfaces", Chemical Physics Letters 259, 3-4: 336 - 341.
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231. |
Varandas, A. J. C; Yu, H. G. 1996. "Spectral quantization of transition state resonances in collinear Mu+H-2 and Mn+D-2 collisions", Chemical Physics 209, 1: 31 - 40.
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232. |
Yu, H. G; Varandas, A. J. C. 1996. "Three-dimensional time-dependent wavepacket calculation of the transition state resonances for MuH(2) and MuD(2): Resonance
energies and widths", Journal of Physical Chemistry 100, 35: 14598 - 14601.
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233. |
Hase, W.L.; Duchovic, R.J.; Hu, X.; Kormonicki, A.; Lim, K.F.; Lu, D.-h; Peslherbe, G.H.; Swamy, K.N.; Vande Linde, S; Varandas, A. J. C; Wang, H.; Wolf, R. 1996. "VENUS96: A general chemical dynamics computer program", Quantum Chemistry Program Exchange Bull., 16: 43 - .. |
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234. |
Morais, V. M. F; Varandas, A. J. C. 1995. "QUASI-CLASSICAL TRAJECTORY STUDY OF THE LI+CS-2 REACTION", Molecular Physics 84, 5: 957 - 969.
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235. |
Szichman, H.; Varandas, A. J. C; Baer, M.. 1995. "3-DIMENSIONAL QUANTUM-MECHANICAL RATE CONSTANTS FOR THE REACTION O+O-3- 2O(2), EMPLOYING A 6-DIMENSIONAL POTENTIAL-ENERGY
SURFACE", Journal of Chemical Physics 102, 8: 3474 - 3476.
|
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236. |
Varandas, A. J. C. 1995. "J=O REACTIVITY AND CROSS-SECTION IN THE H+O-2 REACTION - IS THERE A PRONOUNCED MAXIMUM AS A FUNCTION OF ENERGY", Chemical Physics Letters 235, 1-2: 111 - 118.
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237. |
Varandas, A. J. C. 1995. "EXTRAPOLATION METHOD FOR CROSS-SECTION FROM QUANTUM-MECHANICAL J=0 REACTIVITY - H+O-2", Molecular Physics 85, 6: 1159 - 1164.
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238. |
Varandas, A. J. C; Bowman, J. M; Gazdy, B.. 1995. "ADJUSTED DOUBLE MANY-BODY EXPANSION POTENTIAL-ENERGY SURFACE FOR HO2 BASED ON RIGOROUS VIBRATIONAL CALCULATIONS", Chemical Physics Letters 233, 4: 405 - 410.
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239. |
Varandas, A. J. C; Rodrigues, S. P. J. 1995. "INTERNUCLEAR DEPENDENCE OF STATIC DIPOLE POLARIZABILITY IN DIATOMIC-MOLECULES", Chemical Physics Letters 245, 1: 66 - 74.
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240. |
Varandas, A. J. C; Voronin, A. I. 1995. "TOWARDS A DOUBLE MANY-BODY EXPANSION METHOD FOR MULTIVALUED POTENTIAL-ENERGY SURFACES - THE H-3, FH2 AND NO2 SYSTEMS", Molecular Physics 85, 3: 497 - 526.
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241. |
Varandas, A. J. C; Voronin, A. I. 1995. "CALCULATION OF THE ASYMPTOTIC INTERACTION AND MODELING OF THE POTENTIAL-ENERGY CURVES OF OH AND OH+", Chemical Physics 194, 1: 91 - 100.
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242. |
Varandas, A. J. C; Voronin, A. I. 1995. "POTENTIAL-ENERGY SURFACES FOR THE LOW-LYING (2)A STATES OF HO2 VIA A MULTIVALUED DOUBLE MANY-BODY EXPANSION - MODELING BASIC
ATTRIBUTES", Journal of Physical Chemistry 99, 43: 15846 - 15857.
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243. |
Marques, J. M. C; Wang, W. L; Varandas, A. J. C. 1994. "DYNAMICS CALCULATIONS AND ISOTOPIC EFFECT IN O+OH(D)- O-2+H(D) AT LOW ENERGIES", Journal of the Chemical Society-Faraday Transactions 90, 15: 2189 - 2200.
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244. |
Pais, Aacc; Nalewajski, R. F; Varandas, A. J. C. 1994. "VIRIAL-THEOREM DECOMPOSITION AS A TOOL FOR COMPARING AND IMPROVING POTENTIAL-ENERGY SURFACES - GROUND-STATE LI(3)", Journal of the Chemical Society-Faraday Transactions 90, 10: 1381 - 1390.
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245. |
Nalewajski, R. F; Formosinho, S. J; Varandas, A. J. C; Mrozek, J.. 1994. "QUANTUM-MECHANICAL VALENCE STUDY OF A BOND-BREAKING BOND-FORMING PROCESS IN TRIATOMIC SYSTEMS", International Journal of Quantum Chemistry 52, 5: 1153 - 1176.
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246. |
Szichman, H.; Varandas, A. J. C; Baer, M.. 1994. "A 3-DIMENSIONAL QUANTUM-MECHANICAL STUDY OF THE REACTION O+O-3- 2O(2) EMPLOYING A 6-DIMENSIONAL POTENTIAL-ENERGY SURFACE", Chemical Physics Letters 231, 2-3: 253 - 256.
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247. |
Varandas, A. J. C. 1994. "A NOVEL NON-ACTIVE MODEL TO ACCOUNT FOR THE LEAK OF ZERO-POINT ENERGY IN TRAJECTORY CALCULATIONS - APPLICATION TO H+O2 REACTION
NEAR-THRESHOLD", Chemical Physics Letters 225, 1-3: 18 - 27.
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248. |
Varandas, A. J. C; Marques, J. M. C. 1994. "METHOD FOR QUASI-CLASSICAL TRAJECTORY CALCULATIONS ON POTENTIAL-ENERGY SURFACES DEFINED FROM GRADIENTS AND HESSIANS, AND MODEL
TO CONSTRAIN THE ENERGY IN VIBRATIONAL-MODES", Journal of Chemical Physics 100, 3: 1908 - 1920.
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249. |
Varandas, A. J. C; Voronin, A. I. 1994. "ANALYTICAL POTENTIAL-ENERGY SURFACES FOR ALKALI DIHALIDE MOLECULES BASED ON THE DIATOMICS-IN-MOLECULES FORMALISM - APPLICATION
TO LIF2", Chemical Physics Letters 227, 1-2: 133 - 142.
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250. |
Pais, Aacc; Nalewajski, R. F; Varandas, A. J. C. 1993. "VIRIAL-THEOREM DECOMPOSITION OF POTENTIAL-ENERGY SURFACES - ANALYSIS OF THE DOUBLE MANY-BODY EXPANSION GROUND-STATE SURFACE
OF LI3", Journal of the Chemical Society-Faraday Transactions 89, 21: 3885 - 3897.
|
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251. |
Varandas, A. J. C. 1993. "EXCITATION-FUNCTION FOR H+O2 REACTION - A STUDY OF ZERO-POINT ENERGY EFFECTS AND ROTATIONAL DISTRIBUTIONS IN TRAJECTORY CALCULATIONS", Journal of Chemical Physics 99, 2: 1076 - 1085.
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252. |
Varandas, A. J. C; Pais, Aacc. 1993. "DOUBLE MANY-BODY EXPANSION OF THE 2 LOWEST POTENTIAL-ENERGY SURFACES FOR LI-3 AND DYNAMICS OF THE LI+LI-2(UPSILON) REACTION
- INITIAL ORIENTATION AND VIBRATIONAL-EXCITATION EFFECTS", Journal of the Chemical Society-Faraday Transactions 89, 10: 1511 - 1526.
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253. |
Varandas, A. J. C; Nalewajski, R. F. 1993. "VIRIAL-THEOREM CONSTRAINTS ON N-BODY TERMS OF POTENTIAL-ENERGY SURFACES", Chemical Physics Letters 205, 2-3: 253 - 259.
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254. |
Morais, V. M. F; Varandas, A. J. C. 1992. "EXPONENTIATING TRAJECTORIES ON A REALISTIC POTENTIAL-ENERGY SURFACE FOR NA-3", Journal of Physical Chemistry 96, 14: 5704 - 5709.
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255. |
Varandas, A. J. C. 1992. "A NEW FORMULATION OF 3-BODY DYNAMIC CORRELATION-ENERGY FOR EXPLICIT POTENTIAL FUNCTIONS", Chemical Physics Letters 194, 4-6: 333 - 340.
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256. |
Varandas, A. J. C; Marques, J. M. C. 1992. "A DETAILED STATE-TO-STATE LOW-ENERGY DYNAMICS STUDY OF THE REACTION O(P-3) + OH(2-PI)- O2((X)OVER-TILDE3-SIGMA-G-)+H(S-2)
USING A QUASI-CLASSICAL TRAJECTORY-INTERNAL-ENERGY QUANTUM-MECHANICAL-THRESHOLD METHOD", Journal of Chemical Physics 97, 6: 4050 - 4065.
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257. |
Varandas, A. J. C; Dasilva, J. D. 1992. "POTENTIAL MODEL FOR DIATOMIC-MOLECULES INCLUDING THE UNITED-ATOM LIMIT AND ITS USE IN A MULTIPROPERTY FIT FOR ARGON", Journal of the Chemical Society-Faraday Transactions 88, 7: 941 - 954.
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258. |
Varandas, A. J. C; Brandao, J.; Pastrana, M. R. 1992. "QUASI-CLASSICAL TRAJECTORY CALCULATIONS OF THE THERMAL RATE COEFFICIENTS FOR THE REACTIONS H(D)+O2- OH(D)+O AND O+OH(D)- O2+H(D)
AS A FUNCTION OF TEMPERATURE", Journal of Chemical Physics 96, 7: 5137 - 5150.
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259. |
Lynch, Gillian C; Steckler, Rozeanne; Schwenke, David W; Varandas, Antonio J. C; Truhlar, Donald G; Garrett, Bruce C. 1991. "Use of scaled external correlation, a double many-body expansion, and variational transition state theory to calibrate a potential
energy surface for FH2", The Journal of Chemical Physics 94, 11: 7136 - 7149.
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260. |
Braga, J. P; Varandas, A. J. C. 1990. "QUANTUM AND SEMICLASSICAL ANALYSIS OF SPIN-CHANGE CROSS-SECTIONS FOR THE ALKALI DIATOMIC-MOLECULES", Journal of Physics B-Atomic Molecular and Optical Physics 23, 18: 3113 - 3122.
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261. |
Decastro, C. A. N; Fareleira, Jmna; Matias, P. M; Ramires, M. L. V; Pais, Aacc; Varandas, A. J. C. 1990. "THERMOPHYSICAL PROPERTIES OF ALKALI-METAL VAPORS .1. THEORETICAL CALCULATION OF THE PROPERTIES OF MONATOMIC SYSTEMS", Berichte Der Bunsen-Gesellschaft-Physical Chemistry Chemical Physics 94, 1: 53 - 59. |
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262. |
Matias, M. A; Varandas, A. J. C. 1990. "ATOM MOLECULE DISPERSION-ENERGY COEFFICIENTS AND THEIR DEPENDENCE ON THE INTRAMOLECULAR COORDINATE - A-H2 SYSTEMS", Molecular Physics 70, 4: 623 - 644.
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263. |
Pastrana, M. R; Quintales, L. A. M; Brandao, J.; Varandas, A. J. C. 1990. "RECALIBRATION OF A SINGLE-VALUED DOUBLE MANY-BODY EXPANSION POTENTIAL-ENERGY SURFACE FOR GROUND-STATE HO2 AND DYNAMICS CALCULATIONS
FOR THE O + OH- O2 + H REACTION", Journal of Physical Chemistry 94, 21: 8073 - 8080.
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264. |
Varandas, A. J. C. 1990. "CURVE FITTING TO A CONTINUOUS FUNCTION - A USEFUL TOOL IN THEORETICAL CHEMISTRY", Journal of Chemical Education 67, 1: 28 - 30. |
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265. |
Hancock, G. C; Mead, C. A; Truhlar, D. G; Varandas, A. J. C. 1989. "REACTION-RATES OF H(H2), D(H2), AND H(D2) VANDERWAALS MOLECULES AND THE THRESHOLD BEHAVIOR OF THE BIMOLECULAR GAS-PHASE RATE
COEFFICIENT", Journal of Chemical Physics 91, 6: 3492 - 3503.
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266. |
Varandas, A. J. C. 1989. "A SEMIEMPIRICAL METHOD FOR CORRECTING CONFIGURATION-INTERACTION POTENTIAL-ENERGY SURFACES", Journal of Chemical Physics 90, 8: 4379 - 4391.
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267. |
Morais, Victor M. F; Varandas, A. J. C. 1989. "Dynamics of the Li + Li2? Li2+ Li isoergic exchange reaction. A comparative study on two potential-energy surfaces", Journal of the Chemical Society, Faraday Transactions 2 85, 1: 1 - 10.
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268. |
Dasilva, J. D; Brandao, J.; Varandas, A. J. C. 1989. "Accurate diatomic curves for Ne2, Ar2, Kr2 and Xe2 form the extended Hartree?Fock approximate correlation energy model", Journal of the Chemical Society, Faraday Transactions 2 85, 12: 1851 - 1875.
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269. |
Formosinho, S. J; Varandas, A. J. C. 1989. "Energy barriers and molecular structure", Ed. Chem., 26: 118 - 120. |
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270. |
Quintales, L. A. M; Varandas, A. J. C; Alvarino, J. M. 1988. "QUASI-CLASSICAL TRAJECTORY CALCULATIONS OF THE THERMAL RATE COEFFICIENT FOR THE O+OH - O-2+H REACTION ON REALISTIC DOUBLE
MANY-BODY EXPANSION POTENTIAL-ENERGY SURFACES FOR GROUND-STATE HO2", Journal of Physical Chemistry 92, 15: 4552 - 4555.
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271. |
Varandas, A. J. C; Brandao, J.; Quintales, L. A. M. 1988. "A REALISTIC HO2(X2A'') POTENTIAL-ENERGY SURFACE FROM THE DOUBLE MANY-BODY EXPANSION METHOD", Journal of Physical Chemistry 92, 13: 3732 - 3742.
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272. |
Varandas, A. J. C; Pais, Aacc. 1988. "A REALISTIC DOUBLE MANY-BODY EXPANSION (DMBE) POTENTIAL-ENERGY SURFACE FOR GROUND-STATE O-3 FROM A MULTIPROPERTY FIT TO ABINITIO
CALCULATIONS, AND TO EXPERIMENTAL SPECTROSCOPIC, INELASTIC-SCATTERING, AND KINETIC ISOTOPE THERMAL RATE DATA", Molecular Physics 65, 4: 843 - 860.
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273. |
Varandas, A. J. C; Matias, M. A. 1988. "THE DEPENDENCE OF THE C-6 ATOM-DIATOM DISPERSION ENERGY COEFFICIENT ON THE DIATOMIC VIBRATIONAL COORDINATE - A-H-2 INTERACTIONS", Chemical Physics Letters 148, 2-3: 149 - 157.
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274. |
Varandas, A.J.C.. 1988. "Double many-body expansion of molecular potential energy functions and the role of long-range forces in the rates of chemical
reactions", Journal of Molecular Structure: THEOCHEM 166, .: 59 - 74.
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275. |
Brandão, J.; Da Silva, J; Varandas, A.J.C.. 1988. "A realistic HFACE potential function for Kr2 (X1Sg+) from spectroscopic and thermophysical data", Journal of Molecular Structure: THEOCHEM 166, .: 187 - 192.
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276. |
Pais, Aacc; Varandas, A.J.C.. 1988. "Thermal rate coefficients for the 18O+16O2¿18O16O+16O reaction based on a single-valued DMBE potential energy surface for
ground-state ozone", Journal of Molecular Structure: THEOCHEM 166, .: 335 - 338.
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277. |
Varandas, António J. C.. 1988. " Intermolecular and intramolecular potentials - topographical aspects, calculation, and functional representation via a double
many-body expansion method ", Advances in Chemical Physics, 74: 255 - 338. |
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278. |
Matias, M. A; Varandas, A. J. C. 1987. "ABINITIO STUDY OF THE HE(S-1)-LI2(X, 1-SIGMA-G+) INTERACTION BY THE SCF AND MP2 METHODS", Journal of Computational Chemistry 8, 6: 761 - 771.
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279. |
Murrell, J. N; Varandas, A. J. C; Brandao, J.. 1987. "THE RATIONAL FRACTION REPRESENTATION OF DIATOMIC POTENTIALS", Theoretica Chimica Acta 71, 6: 459 - 465.
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280. |
Varandas, A. J. C. 1987. "A USEFUL TRIANGULAR PLOT OF TRIATOMIC POTENTIAL-ENERGY SURFACES", Chemical Physics Letters 138, 5: 455 - 461.
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281. |
Varandas, A. J. C. 1987. "ON THE RELATION OF DISPERSION TO INDUCTION ENERGIES, AND TO THEIR DAMPING FUNCTIONS - ION ATOM POTENTIALS - THE X-2-SIGMA-G+
AND 1-2-SIGMA-UT STATES OF H-2+", Molecular Physics 60, 3: 527 - 539.
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282. |
Varandas, A. J. C. 1987. "THE DOUBLE MANY-BODY EXPANSION OF POTENTIAL-ENERGY SURFACES FROM INTERACTING 2S ATOMS", International Journal of Quantum Chemistry 32, 5: 563 - 574.
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283. |
Varandas, A.J.C.; Brown, Franklin B; Mead, C. A; Truhlar, Donald G; Blais, Normand C. 1987. "A double many-body expansion of the two lowest-energy potential surfaces and nonadiabatic coupling for H3", The Journal of Chemical Physics 86, 11: 6258 - 6269.
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284. |
Morais, Victor M. F; Varandas, A.J.C.. 1987. "Are the reactions Li + Na2 and Na + K2 direct or indirect? A dynamics study of semiempirical valence-bond potential-energy
surfaces", Journal of the Chemical Society, Faraday Transactions 2 83, 12: 2247 - 2260.
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285. |
Farrar, J. M; Bowers, M. T; Leone, S. R; Gislason, E. A; Murrell, J. N; Braga, J. P; Dunne, L. J; Guo, H.; Clary, D. C; Varandas, A. J. C; Smith, I. W. M; Rubahn, H-G.; Sathyamurthy, N.; Toennies, J. P. 1987. "General discussion", Faraday Discussions of the Chemical Society 84, .: 351 - 357.
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286. |
Grice, R.; Schatz, G. C; Clary, D. C; Smith, I. W. M; Connor, J. N. L; Wolfrum, J.; Truhlar, D. G; Lagana, A.; Pack, R. T; Parker, G. A; McKendrick, K. G; Amaee, B.; Whitehead, J. C; Jakubetz, W.; Varandas, A. J. C; Schechter, I.; Levine, R. D. 1987. "General discussion", Faraday Discussions of the Chemical Society 84, .: 405 - 425.
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287. |
Murrell, J. N; Varandas, A. J. C. 1986. "THE MANY-BODY EXPANSION OF MULTIVALUED SURFACES", Molecular Physics 57, 2: 415 - 420.
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288. |
Varandas, A. J. C; Formosinho, S. J. 1986. "TRANSITION-STATE BOND EXTENSIONS AND ACTIVATION-ENERGY IN HYDROGEN-ATOM TRANSFER-REACTIONS", Journal of the Chemical Society-Chemical Communications, 2: 163 - 165.
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289. |
Varandas, A. J. C; Brandao, J.. 1986. "A DOUBLE MANY-BODY EXPANSION OF MOLECULAR-POTENTIAL ENERGY FUNCTIONS .2. APPLICATION TO SELECTED AB2-TYPE VANDERWAALS MOLECULES
AND MORE STABLE MOLECULES - THE GROUND-STATE SURFACES OF HEH2, HELI2 AND HO2", Molecular Physics 57, 2: 387 - 414.
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290. |
Varandas, A. J. C; Morais, V. M. F; Pais, Aacc. 1986. "SEMIEMPIRICAL VALENCE BOND POTENTIAL-ENERGY SURFACES FOR THE ALKALI TRIMERS .2. THE M'M2 SYSTEMS", Molecular Physics 58, 2: 285 - 297.
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291. |
Varandas, A. J. C; Martins, L. J. A. 1986. "ON THE STABILITY OF A HYDROGEN-LIKE ATOM - THE PARTICLE IN A SPHERICAL BOX REVISITED", Journal of Chemical Education 63, 6: 485 - 486. |
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292. |
Varandas, A.J.C.; Dasilva, J. D. 1986. "Hartree?Fock approximate correlation energy (HFACE) potential for diatomic interactions. Molecules and van der Waals molecules", Journal of the Chemical Society, Faraday Transactions 2 82, 4: 593 - 593.
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293. |
Varandas, A.J.C.; Formosinho, S. J. 1986. "A general inter-relationship between transition-state bond extensions and the energy barrier to reaction", Journal of the Chemical Society, Faraday Transactions 2 82, 6: 953 - 962.
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294. |
Garrett, Bruce C; Truhlar, Donald G; Varandas, A. J. C; Blais, Normand C. 1986. "Semiclassical variational transition state calculations for the reactions of H and D with thermal and vibrationally excited
H2", International Journal of Chemical Kinetics 18, 9: 1065 - 1077.
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295. |
Laforgue, A.; Varandas, A. J. C. 1986. "Partition de la force de corrélation dans les molécules diatomiques", Comptes rendus de l'Académie des sciences 302, 7: 395 - 400. |
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296. |
Morais, V. M. F; Varandas, A. J. C. 1985. "ON THE 3RD VIRIAL-COEFFICIENT FOR THE ALKALI-METAL VAPORS", Chemical Physics Letters 113, 2: 192 - 196.
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297. |
Varandas, A. J. C. 1985. "A GENERAL-APPROACH TO THE POTENTIAL-ENERGY FUNCTIONS OF SMALL POLYATOMIC SYSTEMS - MOLECULES AND VAN DER WAALS MOLECULES", Theochem-Journal of Molecular Structure 21, FEB: 401 - 424. |
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298. |
Varandas, A.J.C.. 1984. "A double many-body expansion of molecular potential energy functions", Molecular Physics 53, 6: 1303 - 1325.
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299. |
Gil, V. M. S; Varandas, A. J. C; Murrell, J. N. 1983. "ON THE USE OF THE ROTATIONAL ISOMERIC STATE APPROXIMATION IN STUDIES OF INTERNAL-ROTATION", Canadian Journal of Chemistry-Revue Canadienne De Chimie 61, 1: 163 - 170.
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300. |
Varandas, A. J. C. 1983. "EXPLICIT 3-BODY NON-ADDITIVE TRIPLE DIPOLE DISPERSION ENERGY TERM INCLUDING CHARGE-OVERLAP EFFECTS", Molecular Physics 49, 4: 817 - 828.
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301. |
Carter, S.; Mills, I. M; Murrell, J. N; Varandas, A. J. C. 1982. "ANALYTICAL POTENTIALS FOR TRIATOMIC-MOLECULES .9. THE PREDICTION OF ANHARMONIC-FORCE CONSTANTS FROM POTENTIAL-ENERGY SURFACES
BASED ON HARMONIC FORCE-FIELDS AND DISSOCIATION-ENERGIES FOR SO2 AND O3", Molecular Physics 45, 5: 1053 - 1066.
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302. |
Gil, V. M. S; Varandas, A. J. C. 1982. "DIPOLE-MOMENTS AND CONFORMATION ENERGIES FOR SUBSTITUTED ETHANES", Canadian Journal of Chemistry-Revue Canadienne De Chimie 60, 16: 2049 - 2056.
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303. |
Varandas, A. J. C. 1982. "QUASICLASSICAL TRAJECTORY CALCULATIONS FOR H+H2(UPSILON=0,1) ON A POTENTIAL-ENERGY SURFACE FROM FORCE-FIELD DATA", Chemical Physics 69, 3: 295 - 304.
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304. |
Varandas, A. J. C; Gomes, M. C. A. 1982. "DIFFUSION-COEFFICIENT OF HYDROGEN-ATOMS AND MOLECULES FROM ACCURATE SPHERICALLY AVERAGED H-H2 INTERACTION POTENTIALS", Molecular Physics 45, 2: 317 - 329.
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305. |
Varandas, A. J. C; Brandao, J.. 1982. "A SIMPLE SEMI-EMPIRICAL APPROACH TO THE INTERMOLECULAR POTENTIAL OF VANDERWAALS SYSTEMS .1. ISOTROPIC INTERACTIONS - APPLICATION
TO THE LOWEST TRIPLET-STATE OF THE ALKALI DIMERS", Molecular Physics 45, 4: 857 - 875.
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306. |
Varandas, A. J. C; Murrell, J. N. 1982. "DYNAMICS OF THE (O+O2)-O-18-O-16(UPSILON=O) EXCHANGE-REACTION ON A NEW POTENTIAL-ENERGY SURFACE FOR GROUND-STATE OZONE", Chemical Physics Letters 88, 1: 1 - 6.
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307. |
Varandas, A. J. C; Morais, V. M. F. 1982. "SEMI-EMPIRICAL VALENCE BOND POTENTIAL-ENERGY SURFACES FOR HOMONUCLEAR ALKALI TRIMERS", Molecular Physics 47, 5: 1241 - 1251.
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308. |
Craven, W.; Murrell, J.N.; Varandas, A.J.C.. 1982. "An analytical expression for the minimum of the effective potential of a rotating—vibrating diatomic molecule", Chemical Physics Letters 89, 5: 368 - 370.
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309. |
Gil, V. M. S; Varandas, A. J. C. 1981. "THE USE OF VICINAL H-H COUPLING-CONSTANTS IN ROTATIONAL-ISOMERISM STUDIES .1", Journal of Magnetic Resonance 43, 1: 28 - 39.
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310. |
Varandas, A. J. C; Murrell, J. N. 1981. "CHOOSING POINTS IN POTENTIAL-ENERGY SURFACES FOR FITTING POLYNOMIAL FUNCTIONS - APPLICATION OF PERMUTATIONAL SYMMETRY", Chemical Physics Letters 84, 3: 440 - 445.
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311. |
Varandas, A. J. C; Tennyson, J.. 1981. "ON THE ISOTROPIC AND LEADING ANISOTROPIC TERMS OF THE H-H2 POTENTIAL-ENERGY SURFACE", Chemical Physics Letters 77, 1: 151 - 157.
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312. |
Varandas, A. J. C. 1980. "ZEROTH-ORDER EXCHANGE ENERGY AS A CRITERION FOR OPTIMIZED ATOMIC BASIS-SETS IN INTER-ATOMIC FORCE CALCULATIONS - APPLICATION
TO HE-2", Chemical Physics Letters 69, 2: 222 - 224.
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313. |
Varandas, A. J. C. 1980. "Hybrid potential function for bound diatomic molecules", Journal of the Chemical Society, Faraday Transactions 2 76, .: 129 - 135.
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314. |
Varandas, A. J. C. 1979. "LEPS POTENTIAL FOR H-3 FROM FORCE-FIELD DATA", Journal of Chemical Physics 70, 8: 3786 - 3795.
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315. |
Varandas, A.J.C.; Tennyson, J.; Murrell, J.N.. 1979. "Chercher le croisement", Chemical Physics Letters 61, 3: 431 - 434.
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316. |
Murrell, J. N; Carter, S.; Varandas, A. J. C. 1978. "ANALYTICAL POTENTIALS FOR TRIATOMIC-MOLECULES FROM SPECTROSCOPIC DATA .4. APPLICATION TO LINEAR-MOLECULES", Molecular Physics 35, 5: 1325 - 1336.
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317. |
Farantos, S.; Leisegang, E. C; Murrell, J. N; Sorbie, K.; Texeiradias, J. J. C; Varandas, A. J. C. 1977. "ANALYTICAL POTENTIALS FOR TRIATOMIC-MOLECULES FROM SPECTROSCOPIC DATA .3. APPLICATION TO A2B MOLECULES WHOSE SURFACES HAVE
MORE THAN ONE MINIMUM", Molecular Physics 34, 4: 947 - 962.
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318. |
Varandas, A. J. C; Murrell, John N. 1977. "A many-body expansion of polyatomic potential energy surfaces: application to H n systems", Faraday Discussions of the Chemical Society 62, .: 92 - 109.
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319. |
Varandas, A. J. C; Murrell, John N. 1977. "Potential for the ground state of ammonia", Journal of the Chemical Society, Faraday Transactions 2 73, 7: 939 - 939.
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320. |
Murrell, J.N.; Varandas, A.J.C.; Guest, M.F.. 1976. " The potential energy surface for the lowest quartet state of H 3 ", Molecular Physics 31, 4: 1129 - 1135.
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321. |
Murrell, J.N.; Sorbie, K.S.; Varandas, A.J.C.. 1976. "Analytical potentials for triatomic molecules from spectroscopic data", Molecular Physics 32, 5: 1359 - 1372.
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322. |
Murrell, J.N.; Varandas, A.J.C.. 1975. "Perturbation calculations of rare-gas potentials near the van der Waals minimum", Molecular Physics 30, 1: 223 - 236.
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323. |
Teixeira-Dias, J.J.C.; Varandas, A.J.C.. 1974. "The calculation of dynamic polarizabilities and long-range disperson energy coefficients", Chemical Physics Letters 26, 2: 197 - 199.
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324. |
Varandas, A. J. C. 1974. "On the calculation of the relativistic long-range coefficient W4", Chemical Physics Letters 27, 3: 433 - 435.
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325. |
Teixeira-Dias, J.J.C.; Varandas, A.J.C.. 1973. "The calculation of dynamic polarizabilities and of the dipole-dipole and dipole-quadrupole contributions to the dispersion
energy", Molecular Physics 25, 5: 1185 - 1192.
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326. |
Varandas, A.J.C.; Teixeira-Dias, J.J.C.. 1973. "The calculation of the octopole dynamic polarizability and of the dipole-octopole contribution to the dispersion energy", Molecular Physics 26, 1: 241 - 242.
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