All Stories

  1. A general code for fitting global potential energy surfaces via CHIPR method: Triatomic molecules

    Article • Computer Physics Communications, February 2020, Elsevier

    Professor António Joaquim de Campos Varandas

  2. Accurate Potential Energy Surface for Quartet State HN2 and Interplay of N(4S) + NH(X̃3Σ–) versus H + N2(A3Σu+) Reactions

    Article • The Journal of Physical Chemistry A, January 2020, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  3. Optimal diffuse augmented atomic basis sets for extrapolation of the correlation energy

    Article • International Journal of Quantum Chemistry, December 2019, Wiley

    Professor António Joaquim de Campos Varandas

  4. Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn–Sham Density Functional Theory

    Article • The Journal of Physical Chemistry A, December 2019, American Chemical Society (ACS)

    Luis Alberto Montero Cabrera, Professor António Joaquim de Campos Varandas

  5. Quasiclassical Study of the C(3P) + NO(X2Π) and O(3P) + CN(X2Σ+) Collisional Processes on an Accurate DMBE Potential Energy Surface

    Article • The Journal of Physical Chemistry A, July 2019, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  6. Accurate CHIPR Potential Energy Surface for the Lowest Triplet State of C3

    Article • The Journal of Physical Chemistry A, June 2019, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  7. Optimal basis sets for CBS extrapolation of the correlation energy: oVxZ and oV(x+d)Z

    Article • The Journal of Chemical Physics, April 2019, American Institute of Physics

    Prof Antonio J.C. Varandas, Professor António Joaquim de Campos Varandas

  8. Global Potential Energy Surface for HO2+ Using the CHIPR Method

    Article • The Journal of Physical Chemistry A, February 2019, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  9. Difficulties and Virtues in Assessing the Potential Energy Surfaces of Carbon Clusters via DMBE Theory: Stationary Points of Cκ (κ = 2–10) at the Focal Point

    Article • The Journal of Physical Chemistry A, January 2019, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  10. A global CHIPR potential energy surface for ground-state C3H and exploratory dynamics studies of reaction C2+ CH → C3+ H

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  11. CBS extrapolation of Hartree–Fock energy: Pople and Dunning basis sets hand-to-hand on the endeavour

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  12. Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O2 reaction on the CHIPR potential energy surface

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  13. C n ( n =2−4): current status

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, February 2018, Royal Society Publishing

    Professor António Joaquim de Campos Varandas

  14. CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis sets

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  15. Multiple conical intersections in small linear parameter Jahn–Teller systems: the DMBE potential energy surface of ground-state C3 revisited

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  16. Similarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fission

    Article • Molecular Physics, November 2016, Taylor & Francis

    Luis Alberto Montero Cabrera, Professor António Joaquim de Campos Varandas

  17. Modeling cusps in adiabatic potential energy surfaces using a generalized Jahn-Teller coordinate

    Article • Chemical Physics Letters, September 2016, Elsevier

    Professor António Joaquim de Campos Varandas

  18. Carbon Dioxide Capture and Release by Anions with Solvent-Dependent Behaviour: A Theoretical Study

    Article • Chemistry - A European Journal, August 2016, Wiley

    Professor António Joaquim de Campos Varandas

  19. Sub-femtosecond nuclear dynamics and high-harmonic generation: Can muonated species be used as a probe of isotope effects?

    Article • Chemical Physics Letters, June 2016, Elsevier

    Professor António Joaquim de Campos Varandas

  20. The HO2 + (H2O)n + O3 reaction: an overview and recent developments

    Article • Zeitschrift für Physik D, March 2016, Springer Science + Business Media

    Professor António Joaquim de Campos Varandas

  21. The Jahn-Teller plus pseudo-Jahn-Teller vibronic problem in the C3 radical and its topological implications

    Article • The Journal of Chemical Physics, February 2016, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  22. Effect of Initial Vibrational-State Excitation on Subfemtosecond Photodynamics of Water

    Article • The Journal of Physical Chemistry A, November 2015, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  23. On the performance of various hierarchized bases in extrapolating the correlation energy to the complete basis set limit

    Article • Chemical Physics Letters, November 2015, Elsevier

    Professor António Joaquim de Campos Varandas

  24. Correction to “Exploring the Utility of Many-Body Expansions: A Consistent Set of Accurate Potentials for the Lowest Quartet and Doublet States of the Azide Radical with Revisited Dynamics”

    Article • The Journal of Physical Chemistry A, October 2015, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  25. Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: The D++H2 Reaction on the Triple-Sheeted DMBE Potential Energy Surface

    Article • The Journal of Physical Chemistry A, October 2015, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  26. Role of (H2O)n (n = 2–3) Clusters on the HO2 + O3 Reaction: A Theoretical Study

    Article • The Journal of Physical Chemistry B, October 2015, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  27. Quantum dynamics study of the X+O2 reactions on the CHIPR potential energy surface: X=Mu, H, D, T

    Article • Chemical Physics Letters, October 2015, Elsevier

    Professor António Joaquim de Campos Varandas

  28. Accurateab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C3radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactions

    Article • The Journal of Chemical Physics, August 2015, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  29. Toward a unified single-parameter extrapolation scheme for the correlation energy: Systems formed by atoms of hydrogen through neon

    Article • Chemical Physics Letters, July 2015, Elsevier

    Professor António Joaquim de Campos Varandas

  30. On dipositronium and molecular hydrogen: similarities and differences

    Article • Zeitschrift für Physik D, April 2015, Springer Science + Business Media

    Professor António Joaquim de Campos Varandas

  31. Modeling Cusps in Adiabatic Potential Energy Surfaces

    Article • The Journal of Physical Chemistry A, February 2015, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  32. Application of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial Properties

    Article • The Journal of Physical Chemistry A, February 2015, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  33. Low-temperature D+ + H2 reaction: A time-dependent coupled wave-packet study in hyperspherical coordinates

    Article • The Journal of Chemical Physics, January 2015, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  34. Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O + OH⇋O2 + H

    Article • The Journal of Chemical Physics, January 2015, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  35. Accurate adiabatic potential energy surface for 12A′ state of FH2 based on ab initio data extrapolated to the complete basis set limit

    Article • Zeitschrift für Physik D, January 2015, Springer Science + Business Media

    Professor António Joaquim de Campos Varandas

  36. Mapping the HO3 ground state potential energy surface with DFT: Can we reproduce the MRCI+Q/CBS data?

    Article • Chemical Physics Letters, January 2015, Elsevier

    Professor António Joaquim de Campos Varandas

  37. Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

    Article • The Journal of Chemical Physics, December 2014, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  38. Carbon Dioxide Capture with the Ozone-like Polynitrogen Molecule Li3N3

    Article • The Journal of Physical Chemistry A, December 2014, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  39. Dynamics of the O + ClO Reaction: Reactive and Vibrational Relaxation Processes

    Article • The Journal of Physical Chemistry A, December 2014, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  40. Exploring the Utility of Many-Body Expansions: A Consistent Set of Accurate Potentials for the Lowest Quartet and Doublet States of the Azide Radical with Revisited Dynamics

    Article • The Journal of Physical Chemistry A, October 2014, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  41. Benchmarking of Density Functionals for the Accurate Description of Thiol–Disulfide Exchange

    Article • Journal of Chemical Theory and Computation, October 2014, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  42. Accurate double many-body expansion potential energy surface for the 21A′ state of N2O

    Article • The Journal of Chemical Physics, August 2014, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  43. On Extracting Subfemtosecond Data from Femtosecond Quantum Dynamics Calculations: The Methane Cation

    Article • Journal of Chemical Theory and Computation, August 2014, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  44. Orbitals of the dipositronium

    Article • Chemical Physics Letters, August 2014, Elsevier

    Professor António Joaquim de Campos Varandas

  45. Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study

    Article • Chemical Physics Letters, August 2014, Elsevier

    Professor António Joaquim de Campos Varandas

  46. Correction to “Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: Application to the Adiabatic Singlet-State (11A′) D+ + H2 Reaction”

    Article • The Journal of Physical Chemistry A, July 2014, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  47. Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: Application to the Adiabatic Singlet-State(11A′) D+ + H2 Reaction

    Article • The Journal of Physical Chemistry A, June 2014, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  48. Single-Sheeted Double Many-Body Expansion Potential Energy Surface for Ground-State ClO2

    Article • The Journal of Physical Chemistry A, June 2014, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  49. On carbon dioxide capture: An accurate ab initio study of the Li3N+CO2 insertion reaction

    Article • Computational and Theoretical Chemistry, May 2014, Elsevier

    Professor António Joaquim de Campos Varandas

  50. Electronic Quenching in N(2D) + N2 Collisions: A State-Specific Analysis via Surface Hopping Dynamics

    Article • Journal of Chemical Theory and Computation, April 2014, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  51. On the ferryl catalyst: Electronic structure and optimized ab initio geometry

    Article • Chemical Physics Letters, March 2014, Elsevier

    Professor António Joaquim de Campos Varandas

  52. Quasiclassical Trajectory Study of the Atmospheric Reaction N(2D) + NO(X 2Π) → O(1D) + N2(X 1Σg+)

    Article • The Journal of Physical Chemistry A, February 2014, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  53. Theoretical investigation of vibrational relaxation of highly excited O3 in collisions with HO2

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  54. Is HO3− multiple-minimum and floppy? Covalent to van der Waals isomerization and bond rupture of a peculiar anion

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  55. Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?

    Article • International Journal of Quantum Chemistry, November 2013, Wiley

    Professor António Joaquim de Campos Varandas

  56. Coupled‐cluster reaction barriers of : An application of the coupled‐cluster//Kohn–Sham density functional theory model chemistry

    Article • Journal of Computational Chemistry, October 2013, Wiley

    Professor António Joaquim de Campos Varandas

  57. Silane Radical Cation: A Theoretical Account on the Jahn–Teller Effect at a Triple Degeneracy

    Article • The Journal of Physical Chemistry A, August 2013, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  58. Manifestation of external field effect in time-resolved photo-dissociation dynamics of LiF

    Article • Chinese Physics B, July 2013, Institute of Physics Publishing

    Professor António Joaquim de Campos Varandas

  59. Vibrational energy transfer in

    Article • Chemical Physics Letters, July 2013, Elsevier

    Professor António Joaquim de Campos Varandas

  60. Electronic Quenching of N(2D) by N2: Theoretical Predictions, Comparison with Experimental Rate Constants, and Impact on Atmospheric Modeling

    Article • The Journal of Physical Chemistry Letters, June 2013, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  61. Accurate Study of the Two Lowest Singlet States of HN3: Stationary Structures and Energetics at the MRCI Complete Basis Set Limit

    Article • The Journal of Physical Chemistry A, May 2013, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  62. Accurate Determination of the Reaction Course in HY2 ⇌ Y + YH (Y = O, S): Detailed Analysis of the Covalent- to Hydrogen-Bonding Transition

    Article • The Journal of Physical Chemistry A, April 2013, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  63. Accurate combined-hyperbolic-inverse-power-representation of ab initio potential energy surface for the hydroperoxyl radical and dynamics study of $\bf O+OH$O+OH reaction

    Article • The Journal of Chemical Physics, April 2013, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  64. Roadmap to spline-fitting potentials in high dimensions

    Article • Journal of Mathematical Chemistry, April 2013, Springer Science + Business Media

    Professor António Joaquim de Campos Varandas

  65. Combined-hyperbolic-inverse-power-representation of potential energy surfaces: A preliminary assessment for $\bf H_3$H3 and $\bf HO_2$HO2

    Article • The Journal of Chemical Physics, February 2013, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  66. The coupled 3D wave packet approach for triatomic reactive scattering in hyperspherical coordinates

    Article • Computer Physics Communications, February 2013, Elsevier

    Professor António Joaquim de Campos Varandas

  67. Quadratic coupling treatment of the Jahn-Teller effect in the triply-degenerate electronic state of $\bf CH_4^+$CH4+: Can one account for floppiness?

    Article • The Journal of Chemical Physics, December 2012, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  68. N(4S /2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics

    Article • The Journal of Chemical Physics, August 2012, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  69. Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy

    Article • Advances in Physical Chemistry, May 2012, Hindawi Publishing Corporation

    Professor António Joaquim de Campos Varandas

  70. Can water be a catalyst on the HO2+H2O+O3 reactive cluster?

    Article • Chemical Physics, May 2012, Elsevier

    Professor António Joaquim de Campos Varandas

  71. Accurate ab-Initio-Based Single-Sheeted DMBE Potential-Energy Surface for Ground-State N2O

    Article • The Journal of Physical Chemistry A, April 2012, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  72. 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

    Article • International Journal of Quantum Chemistry, April 2012, Wiley

    Professor António Joaquim de Campos Varandas

  73. An accurate ab initio potential energy curve and the vibrational bound states of state of

    Article • Chemical Physics, April 2012, Elsevier

    Professor António Joaquim de Campos Varandas

  74. A detailed test study of barrier heights for the HO2 + H2O + O3 reaction with various forms of multireference perturbation theory

    Article • The Journal of Chemical Physics, March 2012, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  75. Ab Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the First 2A″ Electronic State of NO2

    Article • The Journal of Physical Chemistry A, March 2012, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  76. Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO3 Dissociation and Revisit to Isomerization

    Article • Journal of Chemical Theory and Computation, January 2012, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  77. Ab Initio Based Double-Sheeted DMBE Potential Energy Surface for N3(2A″) and Exploratory Dynamics Calculations

    Article • The Journal of Physical Chemistry A, November 2011, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  78. The Jahn-Teller effect in the triply degenerate electronic state of methane radical cation

    Article • The Journal of Chemical Physics, November 2011, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  79. 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

    Article • Chemical Physics, November 2011, Elsevier

    Professor António Joaquim de Campos Varandas

  80. Refining to near spectroscopic accuracy the double many-body expansion potential energy surface for ground-state NH2

    Article • Chemical Physics Letters, November 2011, Elsevier

    Professor António Joaquim de Campos Varandas

  81. On the role of dynamical barriers in barrierless reactions at low energies: S(1D) + H2

    Article • The Journal of Chemical Physics, October 2011, American Institute of Physics

    Pablo G. Jambrina, Professor António Joaquim de Campos Varandas

  82. Erratum: “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 nonadiabatic coupling” [J. Chem. Phys. 131, 124128 (2009)]

    Article • The Journal of Chemical Physics, September 2011, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  83. Quasiclassical Trajectory Study of the C(1D) + H2Reaction and Isotopomeric Variants: Kinetic Isotope Effect and CD/CH Branching Ratio

    Article • The Journal of Physical Chemistry A, July 2011, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  84. Significant nonadiabatic effects in the C + CH reaction dynamics

    Article • The Journal of Chemical Physics, July 2011, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  85. 18th European Conference on Dynamics of Molecular Systems

    Article • Physica Scripta, July 2011, Institute of Physics Publishing

    Professor António Joaquim de Campos Varandas

  86. Quantum calculations for the S(1D)+H2reaction employing the ground adiabatic electronic state

    Article • Physica Scripta, July 2011, Institute of Physics Publishing

    Professor António Joaquim de Campos Varandas

  87. Accurate Double Many-Body Expansion Potential Energy Surface for Ground-State HS2Based on ab Initio Data Extrapolated to the Complete Basis Set Limit

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  88. The reaction: Current status and prospective work

    Article • Computational and Theoretical Chemistry, May 2011, Elsevier

    Professor António Joaquim de Campos Varandas

  89. Quasiclassical trajectory study of the rotational distribution for the O+NO(v = 0) fundamental vibrational excitation

    Article • International Journal of Chemical Kinetics, April 2011, Wiley

    Professor António Joaquim de Campos Varandas

  90. Correction to Extrapolation to the Complete Basis Set Limit without Counterpoise. The Pair Potential of Helium Revisited

    Article • The Journal of Physical Chemistry A, March 2011, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  91. On the stability of the elusive HO3 radical

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  92. Anatomy of the S(1D) + H2 reaction: the dynamics on two new potential energy surfaces from quantum dynamics calculations

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  93. Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  94. Generalized Born–Oppenheimer treatment of Jahn–Teller systems in Hilbert spaces of arbitrary dimension: theory and application to a three-state model potential

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  95. Accurate MRCI and CC Study of the Most Relevant Stationary Points and Other Topographical Attributes for the Ground-State C2H2Potential Energy Surface

    Article • The Journal of Physical Chemistry A, December 2010, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  96. Ab Initio Study of Hydrazinyl Radical: Toward a DMBE Potential Energy Surface

    Article • The Journal of Physical Chemistry A, November 2010, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  97. Accurate Potential Energy Surface for the 12A′ State of NH2: Scaling of External Correlation Versus Extrapolation to the Complete Basis Set Limit†

    Article • The Journal of Physical Chemistry A, September 2010, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  98. Helium-fullerene pair interactions: An ab initio study by perturbation theory and coupled cluster methods

    Article • International Journal of Quantum Chemistry, September 2010, Wiley

    Professor António Joaquim de Campos Varandas

  99. Adiabatic quantum dynamics calculations of the rate constant for the N+NH→N2+H reaction

    Article • Chemical Physics Letters, September 2010, Elsevier

    Professor António Joaquim de Campos Varandas

  100. Extrapolation to the Complete Basis Set Limit without Counterpoise. The Pair Potential of Helium Revisited†

    Article • The Journal of Physical Chemistry A, August 2010, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  101. How Well Can Kohn−Sham DFT Describe the HO2 + O3 Reaction?

    Article • Journal of Chemical Theory and Computation, August 2010, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  102. Spin-component-scaling second-order Møller–Plesset theory and its variants for economical correlation energies: Unified theoretical interpretation and use for quartet N3

    Article • The Journal of Chemical Physics, August 2010, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  103. Ab-Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the Electronic Ground State of the Ammonia Molecule

    Article • The Journal of Physical Chemistry A, June 2010, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  104. Quasi-classical trajectory and quantum mechanics study of the reaction H(2S)+NH→N(4S)+H2

    Article • Chemical Physics Letters, June 2010, Elsevier

    Professor António Joaquim de Campos Varandas

  105. Quasiclassical Trajectory Study of Atom-Exchange and Vibrational Relaxation Processes in Collisions of Atomic and Molecular Nitrogen

    Article • The Journal of Physical Chemistry A, May 2010, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  106. Ab initio Based DMBE Potential Energy Surface for the Ground Electronic State of the C2H Molecule

    Article • The Journal of Physical Chemistry A, February 2010, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  107. Geometrical phase effect in Jahn–Teller systems: Twofold electronic degeneracies and beyond

    Article • Chemical Physics Letters, February 2010, Elsevier

    Professor António Joaquim de Campos Varandas

  108. HO2 + O3 Reaction: Ab Initio Study and Implications in Atmospheric Chemistry

    Article • Journal of Chemical Theory and Computation, January 2010, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  109. Nonadiabatic quantum dynamics calculations for the N + NH → N2 + H reaction

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  110. Dynamics study of the atmospheric reaction involving vibrationally excited O3 with OH

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  111. Toward the modeling of the NO2(2A″) manifold

    Article • International Journal of Quantum Chemistry, January 2010, Wiley

    Professor António Joaquim de Campos Varandas

  112. Accurate Double Many-Body Expansion Potential Energy Surface for N3(4A′′) from Correlation Scaled ab Initio Energies with Extrapolation to the Complete Basis Set Limit†

    Article • The Journal of Physical Chemistry A, December 2009, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  113. Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene

    Article • The Journal of Physical Chemistry A, December 2009, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  114. DIABATIC ELECTRONIC MANIFOLD OF HN2(2A′) AND N + NH REACTION DYNAMICS ON ITS LOWEST ADIABAT

    Article • Journal of Theoretical and Computational Chemistry, October 2009, World Scientific Pub Co Pte Lt

    Professor António Joaquim de Campos Varandas

  115. 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

    Article • The Journal of Chemical Physics, September 2009, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  116. 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

    Article • The Journal of Physical Chemistry A, August 2009, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  117. Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2

    Article • The Journal of Chemical Physics, July 2009, American Institute of Physics

    Malgorzata Biczysko, Professor António Joaquim de Campos Varandas

  118. Theoretical study of the O + HSO reaction

    Article • International Journal of Chemical Kinetics, July 2009, Wiley

    Professor António Joaquim de Campos Varandas

  119. Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit

    Article • The Journal of Chemical Physics, April 2009, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  120. A simple, yet reliable, direct diabatization scheme. The

    Article • Chemical Physics Letters, March 2009, Elsevier

    Professor António Joaquim de Campos Varandas

  121. Nonadiabatic effects in D++H2 and H++D2

    Article • Chemical Physics Letters, March 2009, Elsevier

    Professor António Joaquim de Campos Varandas

  122. Møller-Plesset perturbation energies and distances for HeC20extrapolated to the complete basis set limit

    Article • Journal of Computational Chemistry, February 2009, Wiley

    Professor António Joaquim de Campos Varandas

  123. Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X Σ1g+, B Δ1g, and B′ Σ1g+ states of C2

    Article • The Journal of Chemical Physics, December 2008, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  124. Extrapolating to the One-Electron Basis Set Limit in Polarizability Calculations

    Article • The Journal of Physical Chemistry A, October 2008, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  125. An ab initio study of the interaction between He and C36 with extrapolation to the one electron basis set limit

    Article • Chemical Physics Letters, September 2008, Elsevier

    Professor António Joaquim de Campos Varandas

  126. Vibrational Relaxation of Highly Vibrationally Excited O3in Collisions with OH

    Article • The Journal of Physical Chemistry A, August 2008, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  127. Energy-switching potential energy surface for the water molecule revisited: A highly accurate singled-sheeted form

    Article • The Journal of Chemical Physics, July 2008, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  128. H4+: What do we know about it?

    Article • The Journal of Chemical Physics, July 2008, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  129. Dynamics and kinetics of the S + HO2 reaction: A theoretical study

    Article • International Journal of Chemical Kinetics, July 2008, Wiley

    Dr Maikel Yusat Ballester, Professor António Joaquim de Campos Varandas

  130. Geometric phase effects in resonance-mediated scattering: H+H2+ on its lowest triplet electronic state

    Article • The Journal of Chemical Physics, June 2008, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  131. A comparison of single-reference coupled-cluster and multi-reference configuration interaction methods for representative cuts of the potential energy surface

    Article • Journal of Molecular Structure THEOCHEM, June 2008, Elsevier

    Professor António Joaquim de Campos Varandas

  132. HN2(2A‘) Electronic Manifold. II.AbInitioBased Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle

    Article • The Journal of Physical Chemistry A, April 2008, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  133. Geometric phase effect in the vibrational states of tripletH3+

    Article • Physical Review A, March 2008, American Physical Society (APS)

    Professor António Joaquim de Campos Varandas

  134. Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer

    Article • Theoretical Chemistry Accounts, February 2008, Springer Science + Business Media

    Professor António Joaquim de Campos Varandas

  135. Hyperspherical nuclear motion of H3+ and D3+ in the electronic triplet state, aΣu+3

    Article • The Journal of Chemical Physics, February 2008, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  136. A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation

    Article • The Journal of Physical Chemistry A, February 2008, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  137. Generalized Uniform Singlet- and Triplet-Pair Extrapolation of the Correlation Energy to the One Electron Basis Set Limit

    Article • The Journal of Physical Chemistry A, February 2008, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  138. HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States†

    Article • The Journal of Physical Chemistry A, October 2007, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  139. Accurate ab initio potentials at low cost via correlation scaling and extrapolation: Application to CO(AΠ1)

    Article • The Journal of Chemical Physics, September 2007, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  140. Accurateab initio-based molecular potentials: from extrapolation methods to global modelling

    Article • Physica Scripta, August 2007, Institute of Physics Publishing

    Professor António Joaquim de Campos Varandas

  141. Accurate global ab initio potentials at low-cost by correlation scaling and extrapolation to the one-electron basis set limit

    Article • Chemical Physics Letters, August 2007, Elsevier

    Professor António Joaquim de Campos Varandas

  142. Accurate quantum wave packet study of the N(2D)+D2 reaction

    Article • Chemical Physics Letters, August 2007, Elsevier

    Professor António Joaquim de Campos Varandas

  143. Extrapolating to the one-electron basis-set limit in electronic structure calculations

    Article • The Journal of Chemical Physics, June 2007, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  144. 2006, Volume 110A

    Article • The Journal of Physical Chemistry A, June 2007, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  145. Application of renormalized coupled-cluster methods to potential function of water

    Article • Theoretical Chemistry Accounts, May 2007, Springer Science + Business Media

    Professor António Joaquim de Campos Varandas

  146. Dynamics and kinetics of the H+SO2 reaction: A theoretical study

    Article • Chemical Physics Letters, May 2007, Elsevier

    Dr Maikel Yusat Ballester, Professor António Joaquim de Campos Varandas

  147. Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics

    Article • Chemical Physics Letters, May 2007, Elsevier

    Professor António Joaquim de Campos Varandas

  148. Direct Dynamics Simulation of Reaction Between F2and Ethylene

    Article • Chinese Journal of Chemical Physics, April 2007, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  149. Accurate ab initio based multisheeted double many-body expansion potential energy surface for the three lowest electronic singlet states of H3+

    Article • The Journal of Chemical Physics, February 2007, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  150. Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2

    Article • The Journal of Physical Chemistry A, February 2007, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  151. Variational transition-state theory study of the atmospheric reaction OH + O3→ HO2+ O2

    Article • International Journal of Chemical Kinetics, January 2007, Wiley

    Professor António Joaquim de Campos Varandas

  152. Theoretical study of the reaction OH+SO→H+SO2

    Article • Chemical Physics Letters, January 2007, Elsevier

    Dr Maikel Yusat Ballester, Professor António Joaquim de Campos Varandas

  153. Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3

    Article • International Journal of Chemical Kinetics, January 2007, Wiley

    Professor António Joaquim de Campos Varandas

  154. Dynamics Study of the OH + O3Atmospheric Reaction with Both Reactants Vibrationally Excited

    Article • The Journal of Physical Chemistry A, December 2006, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  155. Nonadiabatic effects in the H+D2 reaction

    Article • The Journal of Chemical Physics, October 2006, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  156. Extrapolating potential energy surfaces by scaling electron correlation at a single geometry

    Article • Chemical Physics Letters, October 2006, Elsevier

    Professor António Joaquim de Campos Varandas

  157. in the electronic triplet state: current status

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, September 2006, Royal Society Publishing

    Professor António Joaquim de Campos Varandas

  158. Predicting Catalysis:  Understanding Ammonia Synthesis from First-Principles Calculations

    Article • The Journal of Physical Chemistry B, September 2006, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  159. Dynamics of X+CH4 (X=H,O,Cl) reactions: How reliable is transition state theory for fine-tuning potential energy surfaces?

    Article • The Journal of Chemical Physics, August 2006, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  160. Accurate MRCI study of ground-state N2H2 potential energy surface

    Article • Chemical Physics Letters, June 2006, Elsevier

    Malgorzata Biczysko, Professor António Joaquim de Campos Varandas

  161. Direct fit of extended Hartree–Fock approximate correlation energy model to spectroscopic data

    Article • Chemical Physics Letters, June 2006, Elsevier

    Professor António Joaquim de Campos Varandas

  162. Ab initio study of the H+ClONO2 reaction

    Article • Chemical Physics Letters, April 2006, Elsevier

    Professor António Joaquim de Campos Varandas

  163. Accurate rate constant and quantum effects for N(2D)+H2 reaction

    Article • Chemical Physics Letters, April 2006, Elsevier

    Professor António Joaquim de Campos Varandas

  164. Ro-Vibrational States of Triplet H2D+†

    Article • The Journal of Physical Chemistry A, April 2006, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  165. Accurate DMBE Potential Energy Surface For the N(2D) + H2(1Σ g + ) Reaction Using an Improved Switching Function Formalism

    Article • Theoretical Chemistry Accounts, March 2006, Springer Science + Business Media

    Professor António Joaquim de Campos Varandas

  166. A Quantum Wave Packet Dynamics Study of the N(2D) + H2Reaction†

    Article • The Journal of Physical Chemistry A, February 2006, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  167. New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations†

    Article • The Journal of Physical Chemistry A, January 2006, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  168. Symmetry Analysis of the Vibronic States in the Upper Conical Potential (23A‘) of Triplet

    Article • The Journal of Physical Chemistry A, April 2005, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  169. What are the Implications of Nonequilibrium in the O+OH and O+HO2 Reactions?

    Article • ChemPhysChem, March 2005, Wiley

    Professor António Joaquim de Campos Varandas

  170. Comment on “Are Vibrationally Excited Molecules a Clue for the O3Deficit Problem and HOxDilemma in the Middle Atmosphere?”

    Article • The Journal of Physical Chemistry A, March 2005, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  171. Unimolecular and Bimolecular Calculations for HN2

    Article • The Journal of Physical Chemistry A, March 2005, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  172. Vibrational relaxation of highly excited HO2 in collisions with O2

    Article • Chemical Physics Letters, February 2005, Elsevier

    Professor António Joaquim de Campos Varandas

  173. Double many-body expansion potential energy surface for ground state HSO2

    Article • Physical Chemistry Chemical Physics, January 2005, Royal Society of Chemistry

    Dr Maikel Yusat Ballester, Professor António Joaquim de Campos Varandas

  174. Repulsive double many-body expansion potential energy surface for the reactions N(4S)+ H2⇌ NH(X3Σ–)+ H from accurate ab initio calculations

    Article • Physical Chemistry Chemical Physics, January 2005, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  175. A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+()

    Article • Chemical Physics, January 2005, Elsevier

    Professor António Joaquim de Campos Varandas

  176. Symmetry Properties of Rovibronic States of anX3Molecule in an Upright Conical Potential

    Article • Physical Review Letters, December 2004, American Physical Society (APS)

    Professor António Joaquim de Campos Varandas

  177. Dynamics Study of the O + HO2Reaction Using Two DMBE Potential Energy Surfaces:  The Role of Vibrational Excitation†

    Article • The Journal of Physical Chemistry A, October 2004, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  178. Reactive and non-reactive vibrational quenching in O + OH collisions

    Article • Chemical Physics Letters, September 2004, Elsevier

    Professor António Joaquim de Campos Varandas

  179. Calculation of the rate constant for state-selected recombination of H+O2(v) as a function of temperature and pressure

    Article • The Journal of Chemical Physics, June 2004, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  180. Dynamics Study of the N(4S) + O2Reaction and Its Reverse

    Article • The Journal of Physical Chemistry A, April 2004, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  181. Are Vibrationally Excited Molecules a Clue for the “O3Deficit Problem” and “HOxDilemma” in the Middle Atmosphere?

    Article • The Journal of Physical Chemistry A, February 2004, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  182. Dynamics of HO2+O3 reaction using a test DMBE potential energy surface: does it occur via oxygen or hydrogen atom abstraction?

    Article • Chemical Physics Letters, February 2004, Elsevier

    Professor António Joaquim de Campos Varandas

  183. Dynamics study of ClO + O2collisions and their role in the chemistry of stratospheric ozone

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  184. Accurate double many-body expansion potential energy surface for triplet H3+. II. The upper adiabatic sheet (2 3A′)

    Article • The Journal of Chemical Physics, January 2004, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  185. Geometric phase effect atN-fold electronic degeneracies in Jahn-Teller systems

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    Professor António Joaquim de Campos Varandas

  186. Nascent versus “Steady-State” Rovibrational Distributions in the Products of the O(3P) + O3(X̃1A) Reaction

    Article • The Journal of Physical Chemistry A, December 2003, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  187. Accurate Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State HN2

    Article • The Journal of Physical Chemistry A, October 2003, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  188. Ro-vibrational states of triplet H3+ (a3Σu+): The lowest 19 bands

    Article • Journal of Molecular Spectroscopy, October 2003, Elsevier

    Professor António Joaquim de Campos Varandas

  189. A realistic multi-sheeted potential energy surface for NO2(2A′) from the double many-body expansion method and a novel multiple energy-switching scheme

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  190. Dynamics Study of the Reaction S + O2→ SO + O and Its Reverse on a Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State SO2

    Article • The Journal of Physical Chemistry A, July 2003, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  191. Steady-State Distributions of O2and OH in the High Atmosphere and Implications in the Ozone Chemistry

    Article • The Journal of Physical Chemistry A, May 2003, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  192. Forbidden transitions in benzene

    Article • Journal of Molecular Structure THEOCHEM, February 2003, Elsevier

    Professor António Joaquim de Campos Varandas

  193. Accurate double many-body expansion potential energy surface for triplet H[sub 3][sup +]. I. The lowest adiabatic sheet (a[sup 3]Σ[sub u][sup +])

    Article • The Journal of Chemical Physics, January 2003, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  194. Cone states of tri-hydrogen isotopomers and criterion for the geometric phase effect

    Article • Chemical Physics Letters, January 2003, Elsevier

    Professor António Joaquim de Campos Varandas

  195. Dynamics Study of the O2+ HO2Atmospheric Reaction with Both Reactants Highly Vibrationally Excited

    Article • The Journal of Physical Chemistry A, December 2002, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  196. Six-Dimensional Energy-Switching Potential Energy Surface for HeHCN

    Article • The Journal of Physical Chemistry A, October 2002, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  197. A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures

    Article • The Journal of Physical Chemistry A, June 2002, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  198. On the “Ozone Deficit Problem”: What Are Ox and HOx Catalytic Cycles for Ozone Depletion Hiding?

    Article • ChemPhysChem, May 2002, Wiley

    Professor António Joaquim de Campos Varandas

  199. Dynamics Study of the OH + O2Branching Atmospheric Reaction. 4. Influence of Vibrational Relaxation in Collisions Involving Highly Excited Species

    Article • The Journal of Physical Chemistry A, May 2002, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  200. A VTST Study of the H + O3and O + HO2Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO3

    Article • The Journal of Physical Chemistry A, April 2002, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  201. Li + Li2Dissociation Reaction Using the Self-Consistent Potential and Trajectory Surface Hopping Methods

    Article • The Journal of Physical Chemistry A, April 2002, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  202. On triplet tetraoxygen: ab initio study along minimum energy path and global modelling

    Article • Chemical Physics Letters, April 2002, Elsevier

    Professor António Joaquim de Campos Varandas

  203. A realistic double many-body expansion potential energy surface for from a multiproperty fit to accurate ab initio energies and vibrational levels

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, March 2002, Elsevier

    Professor António Joaquim de Campos Varandas

  204. Dynamics of OH + O2vibrational relaxation processes

    Article • Physical Chemistry Chemical Physics, January 2002, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  205. Existence of strictly diabatic basis sets for the two-state problem

    Article • International Journal of Quantum Chemistry, January 2002, Wiley

    Professor António Joaquim de Campos Varandas

  206. Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2

    Article • The Journal of Physical Chemistry A, January 2002, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  207. Unimolecular reaction dynamics of HSO. Analysis of the influence of different barrier samplings on the product energy distributions

    Article • Physical Chemistry Chemical Physics, December 2001, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  208. On the Rovibrational Partition Function of Molecular Hydrogen at High Temperatures

    Article • The Journal of Physical Chemistry A, October 2001, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  209. Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections

    Article • The Journal of Physical Chemistry A, May 2001, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  210. OH(v)+O3: Does chemical reaction dominate over non-reactive quenching?

    Article • Chemical Physics Letters, May 2001, Elsevier

    Professor António Joaquim de Campos Varandas

  211. The OH(v′)+O2(v″) reaction: a new source of stratospheric ozone?

    Article • Chemical Physics Letters, May 2001, Elsevier

    Professor António Joaquim de Campos Varandas

  212. Bound Ro-Vibronic States of TripletH3+

    Article • Physical Review Letters, February 2001, American Physical Society (APS)

    Professor António Joaquim de Campos Varandas

  213. Ab initio theoretical calculation and potential energy surface for ground-state HO3

    Article • Chemical Physics Letters, February 2001, Elsevier

    Professor António Joaquim de Campos Varandas

  214. Reply to the ‘Comment on “On the high pressure rate constants for the H/Mu + O2 addition reactions’'' by L. B. Harding, J. Troe and V. G. Ushakov, Phys. Chem. Chem. Phys., 2001, 3, 2630

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  215. On the high pressure rate constants for the H/Mu + O2 addition reactions

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  216. Vibrational partition functions for atom–diatom and atom–triatom van der Waals systems

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  217. Dynamics of the OH(v = 1,2,4) + O3 atmospheric reaction

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  218. Nuclear dynamics in the vicinity of a crossing seam: Vibrational spectrum of HD2 revisited

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor António Joaquim de Campos Varandas

  219. Coupled ab initio potential energy surfaces for the two lowest 2 A' electronic states of the C 2 H molecule

    Article • Molecular Physics, December 2000, Taylor & Francis

    Professor António Joaquim de Campos Varandas

  220. Basis-set extrapolation of the correlation energy

    Article • The Journal of Chemical Physics, November 2000, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  221. Singularities in the Hamiltonian at electronic degeneracies

    Article • Chemical Physics, September 2000, Elsevier

    Professor António Joaquim de Campos Varandas

  222. MRCI Calculation, Scaling of the External Correlation, and Modeling of Potential Energy Curves for HCl and OCl

    Article • The Journal of Physical Chemistry A, July 2000, American Chemical Society (ACS)

    Professor António Joaquim de Campos Varandas

  223. Four-atom bimolecular reactions with relevance in environmental chemistry: Theoretical work

    Article • International Reviews in Physical Chemistry, April 2000, Taylor & Francis

    Professor António Joaquim de Campos Varandas

  224. On phase factors and geometric phases in isotopes of H3: A line integral study

    Article • The Journal of Chemical Physics, February 2000, American Institute of Physics

    Professor António Joaquim de Campos Varandas

  225. First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method

    Article • Physical Chemistry Chemical Physics, January 2000, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  226. Isotope effect on unimolecular dissociation of MuO2: a classical trajectory study

    Article • Physical Chemistry Chemical Physics, January 2000, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  227. Evaluation of vibrational partition functions for polyatomic systems: quantum versus classical methods for H2O and Ar···CN

    Article • Physical Chemistry Chemical Physics, January 2000, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  228. On the variation of the electric quadrupole moment with internuclear distance and the atom–diatom long-range electrostatic interaction energy

    Article • Physical Chemistry Chemical Physics, January 2000, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  229. Dimensionality effects on transition state resonances for H+DH and D+HD reactive collisions

    Article • Journal of Molecular Structure THEOCHEM, December 1999, Elsevier

    Professor António Joaquim de Campos Varandas

  230. Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold

    Article • Physical Chemistry Chemical Physics, January 1999, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  231. Comparative trajectory surface hopping study for the Li+Li2(X1Σg+), Na+Li2(X1Σg+) and Li+Na2(X1Σg+) dissociation reactions

    Article • Physical Chemistry Chemical Physics, January 1999, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  232. Spectral quantization of transition state resonances in collinear Mu + H2 and Mu + D2 collisions

    Article • Chemical Physics, September 1996, Elsevier

    Professor António Joaquim de Campos Varandas

  233. Calculation of the asymptotic interaction and modelling of the potential energy curves of OH and OH+

    Article • Chemical Physics, May 1995, Elsevier

    Professor António Joaquim de Campos Varandas

  234. Virial theorem decomposition as a tool for comparing and improving potential-energy surfaces: ground-state Li3

    Article • Journal of the Chemical Society Faraday Transactions, January 1994, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  235. Virial theorem decomposition of potential-energy surfaces. Analysis of the double many-body expansion ground-state surface of Li3

    Article • Journal of the Chemical Society Faraday Transactions, January 1993, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  236. Double many-body expansion of the two lowest potential-energy surfaces for Li3 and dynamics of the Li + Li2(v) reaction. Initial orientation and vibrational excitation effects

    Article • Journal of the Chemical Society Faraday Transactions, January 1993, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  237. Potential model for diatomic molecules including the united-atom limit and its use in a multiproperty fit for argon

    Article • Journal of the Chemical Society Faraday Transactions, January 1992, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  238. Quantum and semiclassical analysis of spin-change cross sections for the alkali diatomic molecules

    Article • Journal of Physics B Atomic Molecular and Optical Physics, September 1990, Institute of Physics Publishing

    Professor António Joaquim de Campos Varandas

  239. Dynamics of the Li + Li2? Li2+ Li isoergic exchange reaction. A comparative study on two potential-energy surfaces

    Article • Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics, January 1989, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  240. Accurate diatomic curves for Ne2, Ar2, Kr2and Xe2form the extended Hartree–Fock approximate correlation energy model

    Article • Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics, January 1989, Royal Society of Chemistry

    Dr João Brandão, Professor António Joaquim de Campos Varandas

  241. The rational fraction representation of diatomic potentials

    Article • July 1987, Springer Science + Business Media

    Dr João Brandão, Professor António Joaquim de Campos Varandas

  242. General discussion

    Article • Faraday Discussions of the Chemical Society, January 1987, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  243. Are the reactions Li + Na2 and Na + K2 direct or indirect? A dynamics study of semiempirical valence-bond potential-energy surfaces

    Article • Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics, January 1987, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  244. Hartree–Fock approximate correlation energy (HFACE) potential for diatomic interactions. Molecules and van der Waals molecules

    Article • Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics, January 1986, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  245. A general inter-relationship between transition-state bond extensions and the energy barrier to reaction

    Article • Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics, January 1986, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  246. Hybrid potential function for bound diatomic molecules

    Article • Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics, January 1980, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  247. Potential for the ground state of ammonia

    Article • Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics, January 1977, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  248. A many-body expansion of polyatomic potential energy surfaces: application to H n systems

    Article • Faraday Discussions of the Chemical Society, January 1977, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas

  249. General discussion

    Article • Faraday Discussions of the Chemical Society, January 1977, Royal Society of Chemistry

    Professor António Joaquim de Campos Varandas