Theoretical & Computational Chemistry

António Joaquim de Campos Varandas

varandas foto


António J.C. Varandas received a diploma in Chemical Engineering from the University of Porto in 1971, and a Ph.D. in Theoretical Chemistry from the University of Sussex in 1976. After graduation in Porto, he joined the staff at the Department of Chemistry of the University of Coimbra as Assistant Professor, where he occupies since 1988 a position of Full Professor. His research interests are on Theoretical Chemistry, covering topics from potential energy surfaces to non-adiabatic effects in rovibrational spectroscopy and reaction dynamics, some having implications in combustion processes and ozone chemistry at the middle atmosphere. He has published over 300 papers, and co-authored a monograph on Molecular Potential Energy Functions. Since 2006 he is Corresponding Member of the Academia de Ciências de Lisboa, Portugal. 

ISI Web of Knowledge, 2012

  • Sum of total citations: 5919.
  • Citing articles: 2527.
  • h-factor (2012): 41.


Departamento de Química
Universidade de Coimbra
3004-535 Coimbra, Portugal
Tel.: +351-239-854441 (office), +351-239-852080, Fax: +351-239-827703
Email: varandas at uc.pt

PhD thesis guided: 24

Awards and Honours:

  • “Artur Malheiros” Prize for Physics and Chemistry of Lisbon Academy of Sciences (1985).

  • “Ferreira da Silva” Prize of Portuguese Chemical Society (1991).

  • Prize Stimulus to Excellence  of Portuguese Ministry of Science, Innovation and High Studies (2004).

  • "Rajendralal Mitra Endowment Lecture", Indian Association for the Cultivation of Science'' (January 27, 2009, Kolkata, India).

  • "Visiting Professor for Senior International Scientists" of the Chinese Academy of Sciences (2009)

  • "First Sadhan Basu Memorial Lecture", Indian Association for the Cultivation of Science'' (December 20, 2010, Kolkata, India).

    Research keywords:

    potential energy surfaces, electronic structure calculations, intermolecular forces, molecular dynamics, chemical dynamics.

    Sponsored Research: 

    Major continuing funding has been until 1992 by Instituto Nacional de Investigação Científica, and subsequently by Junta Naciona de Investigação Científica, and Fundação para a Ciência e a Tecnologia (Portugal). Many projects have been attributed ever since via this main route funding. They include since 1998:

    • PRAXIS/C/QUI/10000/98: "Theory and computation of chemical reactions: from fundamental aspects to applications in environmental chemistry".
    • POCTI/QUI/40154/2001: "Electronic structure and dynamics of re- active molecules: From fundamental issues to applications in environmental chemistry, astrophysics and catalysis".
    • POCI/QUI/60501/2004: "Quantum chemistry within the Born-Oppenheimer approximation and beyond: from first principles to predicting capability".
    • POCI/AMB/60261/2004: "Theoretical Environmental Chemistry".
    • REEQ/128/QUI/2005: "Computational chemistry with relevance in atmosphere, astrophysics and catalysis".
    • PTDC/AAC-AMB/099737/2008: "Accurate theoretical studies on increasingly complex systems with environmental relevance".
    • PTDC/QUI-QUI/099744/2008: "In pursuit of increasingly accurate molecular potentials and dynamics".

        Other research funding has sporadically come from NATO, and Fundaçãoo Gulbenkian (Portugal). Collaborative research has also been funded via GRICES/Brasil-2004 ("Nonadiabatic theoretical chemical-physics: theory and application to simple systems and its isotopomers"), and GRICES/India- 2007 ("Non-adiabatic interactions in molecular systems").

        In 1994, the European Community funded a research project entitled ``Multichannel Reactions and Combustion Modeling of Combustion Processes'' presented to the Networks Activity of the Human Capital and Mobility Programme (Contract ERBCHRXCT940436). In 2002, the European Community approved a proposal (HPRN-CT-2002-00170) of a Research Training Network entitled ``Predicting catalysis: Understanding ammonia production from first principles''.

        In 2008, the European Space Agency financed the project ”Fundamental Issues in the Aerothermodynamics of Planetary Atmosphere Re-entry”.

        In 2011,  joined Professor Donald G. Truhlar from the University of Minnesota on the Multidisciplinary Research  Initiative (MURI) for Fundamental Processes in High-Temperature Hypersonic Flows funded by the U.S. Air Force.

        Representative publications:

        Molecular Potential Energy Functions
        J.N. Murrell, S. Carter, S.C. Farantos, P. Huxley, and A.J.C. Varandas 
        Wiley (1984).
        Symmetry properties of rovibronic states of an X-3 molecule in an upright conical potential
        Alijah A.; Varandas A. J. C.; Phys, Rev. Lett. 93,  243003 (2004).
        DOI: 10.1103/PhysRevLett.93.243003x
        Trajectory binning scheme and non-active treatment of zero-point-energy leakage in quasi-classical dynamics
        Varandas A. J. C.; Chem. Phys. Lett. 439, 386 (2007). 
        DOI: 10.1016/j.cplett.2007.03.090 
        Extrapolating to the one-electron basis-set limit in electronic structure calculations 
        Varandas A. J. C.; J. Chem. Phys. 126, 244105 (2007). 
        DOI: 10.1063/1.2741259
        Accurate global ab initio potentials at low-cost by correlation scaling and extrapolation to the one-electron basis set limit 
        Varandas A. J. C; Chem. Phys. Lett. 443, 398 (2007).
        DOI: 10.1016/j.cplett.2007.06.061
        Nonadiabatic effects in D(+) + H(2) and H(+) + D(2) 
        Chu T.-S.; Varandas A. J. C.; Han K.-L.; Chem. Phys. Lett., 471, 222 (2009).
        DOI: 10.1016/j.cplett.2009.02.049
        A simple, yet reliable, direct diabatization scheme. The (1)Sigma(+)(g) states of C(2) 
        Varandas A. J. C.; Chem. Phys. Lett. 471, 315 (2009).
        DOI: 10.1016/j.cplett.2009.02.028
        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 
        Varandas A. J. C; J. Chem. Phys. 113, 124128 (2009).
        DOI: 10.1063/1.3237028
        Extrapolation to the Complete Basis Set Limit without Counterpoise. The Pair Potential of Helium Revisited 
        Varandas A. J. C.; J. Phys. Chem. A 114, 8505 (2010).
        DOI: 10.1021/jp908835v
        Geometrical phase effect in Jahn-Teller systems: Twofold electronic degeneracies and beyond 
        Varandas A. J. C.; Chem. Phys. Lett. 487 139 (2010). 
        DOI: 10.1016/j.cplett.2010.01.032
        Spin-component-scaling second-order Moller-Plesset theory and its variants for economical correlation energies: Unified theoretical interpretation and use for quartet N(3) 
        Varandas A. J. C.; J. Chem. Phys. 133, 064104 (2010).
        DOI: 10.1063/1.3465551
        Is HO(3) minimum cis or trans? An analytic full-dimensional ab initio isomerization path 
        Varandas A. J. C.; Phys. Chem. Chem. Phys. 13, 9796 (2011).
        DOI: 10.1039/c1cp20221a

        Representative plenary lectures in major conferences:

        • 6me Réunion des Chimistes Théoreticiens Français (Lile, France, Ocober 13-16, 1998).
        • The 1999 Dynamics of Molecular Collisions Conference (Split Rock Resort in Lake Harmony, Pennsylvania, USA, July 18-23, 1999).
        • III Congress of the International Society for Theoretical Chemical Physics (Mexico City, Mexico, November 8-13, 1999).
        • X Simpósio Brasileiro de Química Teórica (Caxambu, Brasil, November 21-24, 1999).
        • MOLEC 2000-Dynamics of Molecular Collisions Conference (Jerusalem, Israel, September 17-22, 2000).
        • Stereodynamics 2000, (El Escorial, Madrid, Spain, December 1-5, 2000).
        • 2001 Workshop on Quantum Reaction Dynamics, (Caltech, Pasadena, California, USA, January 11-13, 2001).
        • ICTMA-10 (The 10th International Conference on the Teaching of Mathematical Modelling and Applications), (Beijing, China, July 29-August 2, 2001).
        • “Current issues in non-adiabatic chemistry”, XXIV Congreso Internacional de Químicos Teóricos de Expresión Latina (Montevideo, Uruguay, September 1-8, 2002).
        • “From single- to multi-sheeted potential energy surfaces: A dual strategy for accurate global representations”, CCP1/CCP6 ChemReact Workshop on High Accuracy Potentials for Quantum Dynamics, (London, March 31-April 2, 2003).
        • “From energetics to dynamics: Ro-vibrational spectroscopy of H+ (3 A′ ) and kinetics of reaction networks in atmospheric ozone chemistry”, DICP Symposium on Molecular Dynamics, (Dalian, China, July 21-23, 2004).
        • “Geometrical phases in Jahn-Teller systems and ro-vibrational spectroscopy of triplet-state trihydrogen ion”, CCP6 Workshop in Quantum Dynamics at Conical Intersections (Nunspeet, The Netherlands, September 2-5, 2004).
        • “Electronic manifolds and the geometrical phase in Jahn-Teller systems: Current developments and continuing challenges”, DAE-BRNS Symposium on Theoretical Chemistry (Mumbai, India, December 9-12, 2004).
        • “Accurate potentials and quantum dynamics of reactive molecules”, XIII Simpósio Brasileiro de Química Teórica (São Pedro, São Paulo, Brasil, November 20-23, 2005).
        • “Molecular reaction dynamics within the adiabatic approximation and beyond”, Mathematics in Chemistry: A CIM Workshop (Lisboa, Portugal, July 19-21, 2006). 
        • VIII Workshop on Quantum Reactive Scattering (Santa Cruz, USA,July 15-19, 2005)

        Curriculum Vitae