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António J. C. Varandas

António J. C. Varandas

D-Index & Metrics

Chemistry

D-Index
64
Citations
14112
World Ranking
8070
National Ranking
66

Research.com Recognitions

  • Lisbon Academy of Sciences (Academia das Ciências de Lisboa)
  • Lisbon Academy of Sciences (Academia das Ciências de Lisboa)
  • Lisbon Academy of Sciences (Academia das Ciências de Lisboa)
  • Lisbon Academy of Sciences (Academia das Ciências de Lisboa)
  • Lisbon Academy of Sciences (Academia das Ciências de Lisboa)

Overview

António J. C. Varandas is affiliated with the University of Coimbra in Portugal. Their research primarily spans the fields of Physics and Astronomy as well as Chemistry, with particular focus on several subfields including Atomic and Molecular Physics, and Optics; Spectroscopy; Materials Chemistry; Organic Chemistry; and Inorganic Chemistry.

Their work covers a range of main topics including Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Quantum, superfluid, helium dynamics, Molecular Spectroscopy and Structure, Spectroscopy and Laser Applications, Inorganic Fluorides and Related Compounds, and Crystallography and molecular interactions.

Varandas has published extensively, with a concentration in notable venues such as Physical Chemistry Chemical Physics, Chemical Physics Letters, The Journal of Chemical Physics, The Journal of Physical Chemistry A, and Molecular Physics.

Recent publications by António J. C. Varandas include:

  • A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules (2020, Computer Physics Communications)
  • Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ mol−1 accuracy via cost-effective hybrid-post-CBS extrapolation (2021, Physical Chemistry Chemical Physics)
  • Extrapolation in quantum chemistry: Insights on energetics and reaction dynamics (2020, Journal of Theoretical and Computational Chemistry)
  • Canonical versus explicitly correlated coupled cluster: Post-complete-basis-set extrapolation and the quest of the complete-basis-set limit (2020, International Journal of Quantum Chemistry)
  • Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed? (2021, Physical Chemistry Chemical Physics)

Their frequent coauthors include Breno R. L. Galvão, V. C. Mota, F. N. N. Pansini, T. Mondal, and Jianjun Fang.

António J. C. Varandas has received recognition such as membership in the Lisbon Academy of Sciences (Academia das Ciências de Lisboa).

Best Publications

  • A double many‐body expansion of the two lowest‐energy potential surfaces and nonadiabatic coupling for H3

    Antonio J. C. Varandas;Antonio J. C. Varandas;Franklin B. Brown;Franklin B. Brown;C. Alden Mead;Donald G. Truhlar

  • Recalibration of a single-valued double many-body expansion potential energy surface for ground-state hydroperoxy and dynamics calculations for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction

    M. R. Pastrana;L. A. M. Quintales;J. Brandao;A. J. C. Varandas

  • Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations

    A Hellman;E.J. Baerends;M Biczysko;T Bligaard

  • A realistic double many-body expansion (DMBE) potential energy surface for ground-state O3 from a multiproperty fit to ab initio calculations, and to experimental spectroscopic, inelastic scattering, and kinetic isotope thermal rate data

    A.J.C. Varandas;A.A.C.C. Pais

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

    A. J. C. Varandas

  • Basis-set extrapolation of the correlation energy

    A. J. C. Varandas

  • Intermolecular and Intramolecular Potentials: Topographical Aspects, Calculation, and Functional Representation via A Double Many‐Body Expansion Method

    Unknown

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

    António J. C. Varandas;José Dias da Silva

  • Analytical potentials for triatomic molecules

    J.N. Murrell;S. Carter;I.M. Mills;M.F. Guest

  • Excitation function for H+O2 reaction: A study of zero‐point energy effects and rotational distributions in trajectory calculations

    A. J. C. Varandas

  • Quasiclassical 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

    A. J. C. Varandas;J. Brandão;M. R. Pastrana

  • Energy switching approach to potential surfaces: An accurate single‐valued function for the water molecule

    A. J. C. Varandas

  • VENUS96: A General Chemical Dynamics Computer Program

    W L Hase;Ronald J. Duchovic;X Hu;A Komornicki

  • A novel non-active model to account for the leak of zero-point energy in trajectory calculations. Application to H + O2 reaction near threshold

    A.J.C. Varandas

  • A many-body expansion of polyatomic potential energy surfaces: application to Hn systems

    António J. C. Varandas;John N. Murrell

  • Analytical potentials for triatomic molecules IX. The prediction of anharmonic force constants from potential energy surfaces based on harmonic force fields and dissociation energies for SO2 and O3

    S. Carter;I.M. Mills;J.N. Murrell;A.J.C. Varandas

  • A general approach to the potential energy functions of small polyatomic systems: Molecules and van der Waals molecules

    A.J.C. Varandas

  • A useful triangular plot of triatomic potential energy surfaces

    A.J.C. Varandas

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

    A. J. C. Varandas

  • 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.

    A. J. C. Varandas;A. J. C. Varandas;F. N. N. Pansini

  • Use of scaled external correlation, a double many-body expansion, and variational transition state theory to calibrate a potential energy surface for FH2

    Gillian C. Lynch;Rozeanne Steckler;Rozeanne Steckler;David W. Schwenke;David W. Schwenke;Antonio J. C. Varandas;Antonio J. C. Varandas

  • QUANTUM MECHANICAL VALENCE STUDY OF A BOND-BREAKING-BOND-FORMING PROCESS IN TRIATOMIC SYSTEMS

    Roman F. Nalewajski;Sebastiãto J. Formosinho;AntÓnio J.C. Varandas;Janusz Mrozek

Frequent Co-Authors

John N. Murrell
John N. Murrell University of Sussex
Ke-Li Han
Ke-Li Han Dalian Institute of Chemical Physics
Piotr Piecuch
Piotr Piecuch Michigan State University
Donald G. Truhlar
Donald G. Truhlar University of Minnesota
Kenneth Stuart Sorbie
Kenneth Stuart Sorbie Heriot-Watt University
Jonathan Tennyson
Jonathan Tennyson University College London
Bruce C. Garrett
Bruce C. Garrett United States Department of Energy
John Z. H. Zhang
John Z. H. Zhang New York University
Sean C. Smith
Sean C. Smith Australian National University
William L. Hase
William L. Hase Texas Tech University

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