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Varandas, António J. C.
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Results 1-104 of 104 (Search time: 0.001 seconds).

Issue DateTitleAuthor(s)TypeAccess
11-Sep-2008An ab initio study of the interaction between He and C36 with extrapolation to the one electron basis set limitVarandas, A. J. C. articleopenAccess
22001Ab initio theoretical calculation and potential energy surface for ground-state HO3Yu, H. G. ; Varandas, A. J. C. articleopenAccess
323-Apr-2009Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of MethyleneJoseph, S. ; Varandas, A. J. C. articleopenAccess
42007Accurate global ab initio potentials at low-cost by correlation scaling and extrapolation to the one-electron basis set limitVarandas, A. J. C. articleopenAccess
52006Accurate MRCI study of ground-state N2H2 potential energy surfaceBiczysko, M. ; Poveda, L. A. ; Varandas, A. J. C. articleopenAccess
62-Oct-2003Accurate Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State HN2Poveda, L. A. ; Varandas, A. J. C. articleopenAccess
72008Application of renormalized coupled-cluster methods to potential function of waterPiecuch, Piotr ; Wloch, Marta ; Varandas, António J. C. articleopenAccess
81-Apr-1999Approximate Quantum Mechanical Cross Sections and Rate Constants for the H + O3 Atmospheric Reaction Using Novel Elastic Optimum Angle Adiabatic ApproachesSzichman, H. ; Varandas, A. J. C. articleopenAccess
95-Feb-2004Are Vibrationally Excited Molecules a Clue for the “O3 Deficit Problem” and “HOx Dilemma” in the Middle Atmosphere?Varandas, A. J. C. articleopenAccess
1031-May-2001Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum CorrectionsPrudente, Frederico V. ; Riganelli, Antonio ; Varandas, António J. C. articleopenAccess
111999Classical 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 thresholdMil'nikov, Gennady V. ; Varandas, António J. C. articleopenAccess
1210-Jul-1997Classical Trajectory Study of Mode Specificity and Rotational Effects in Unimolecular Dissociation of HO2Marques, J. M. C. ; Varandas, A. J. C. articleopenAccess
131999Comparative trajectory surface hopping study for the Li+Li2(X1g+), Na+Li2(X1g+) and Li+Na2(X1g+) dissociation reactionsMarques, J. M. C. ; Voronin, A. I. ; Varandas, A. J. C. articleopenAccess
142003Cone states of tri-hydrogen isotopomers and criterion for the geometric phase effectVarandas, A. J. C. ; Viegas, L. P. articleopenAccess
151999Dimensionality effects on transition state resonances for H+DH and D+HD reactive collisionsVarandas, A. J. C. ; Yu, H. G. articleopenAccess
1627-Jun-2002A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High TemperaturesPrudente, Frederico V. ; Varandas, António J. C. articleopenAccess
177-Mar-2012Double Many-Body Expansion Potencial Energy Surfaces for NHx (x=2,3) SystemsYong Qing Li doctoralThesisopenAccess
182008Dynamics and kinetics of the S + HO2 reaction: A theoretical studyBallester, M. Y. ; Varandas, A. J. C. articleopenAccess
192-May-1996Dynamics of the Li + Li2 Reaction: Coexistence of Statistical and Direct AttributesPais, A. A. C. C. ; Voronin, A. I. ; Varandas, A. J. C. articleopenAccess
2031-Oct-1996Dynamics Study of the H + ArO2 Multichannel ReactionMarques, J. M. C. ; Wang, W. ; Pais, A. A. C. C. ; Varandas, A. J. C. articleopenAccess
2124-Jun-1999Dynamics Study of the HO(v‘=0) + O2(v‘ ‘) Branching Atmospheric Reaction. 1. Formation of Hydroperoxyl RadicalGarrido, J. D. ; Caridade, P. J. S. B. ; Varandas, A. J. C. articleopenAccess
2222-Apr-2004Dynamics Study of the N(4S) + O2 Reaction and Its ReverseCaridade, P. J. B. S. ; Varandas, A. J. C. articleopenAccess
2314-Oct-2004Dynamics Study of the O + HO2 Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational ExcitationSilveira, Dora M. ; Caridade, Pedro J. S. B. ; Varandas, António J. C. articleopenAccess
2412-Dec-2002Dynamics Study of the O2 + HO2 Atmospheric Reaction with Both Reactants Highly Vibrationally ExcitedZhang, L. ; Varandas, A. J. C. articleopenAccess
2515-Nov-2001Dynamics Study of the O2(v) + HO2 Atmospheric ReactionZhang, Lei ; Varandas, António J. C. articleopenAccess
2610-May-2001Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 2. Influence of Reactants Internal Energy in HO2 and O3 FormationCaridade, P. J. S. B. ; Zhang, L. ; Garrido, J. D. ; Varandas, A. J. C. articleopenAccess
279-Aug-2001Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 3. Dissociation in Collisions of Vibrationally Excited ReactantsCaridade, P. J. S. B. ; Betancourt, M. ; Garrido, J. D. ; Varandas, A. J. C. articleopenAccess
2830-May-2002Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 4. Influence of Vibrational Relaxation in Collisions Involving Highly Excited SpeciesGarrido, J. D. ; Caridade, P. J. S. B. ; Varandas, A. J. C. articleopenAccess
2928-Dec-2006Dynamics Study of the OH + O3 Atmospheric Reaction with Both Reactants Vibrationally ExcitedZhang, Lei ; Luo, Pingya ; Huang, Zhiyu ; Varandas, António J. C. articleopenAccess
3030-Jul-1998Dynamics Study of the Reaction Ar + HCN → Ar + H + CNRodrigues, S. P. J. ; Varandas, A. J. C. articleopenAccess
3117-Jul-2003Dynamics 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 SO2Rodrigues, S. P. J. ; Varandas, A. J. C. articleopenAccess
321998Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN moleculeVarandas, A. J. C. ; Rodrigues, S. P. J. ; Gomes, P. A. J. articleopenAccess
332002Existence of strictly diabatic basis sets for the two-state problemKryachko, Eugene S. ; Varandas, António J. C. articleopenAccess
34Jul-1992Exponentiating trajectories on a realistic potentil energy surface for sodium trimeraMorais, V. M. F. ; Varandas, A. J. C. articleopenAccess
352006Extrapolating potential energy surfaces by scaling electron correlation at a single geometryVarandas, A. J. C. ; Piecuch, P. articleopenAccess
3616-Oct-2008Extrapolating to the One-Electron Basis Set Limit in Polarizability CalculationsJunqueira, G. M. A. ; Varandas, A. J. C. articleopenAccess
375-May-2000First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion methodAbreu, P. E. ; Varandas, A. J. C. articleopenAccess
382003Forbidden transitions in benzeneBorges, I. ; Varandas, A. J. C. ; Rocha, A. B. ; Bielschowsky, C. E. articleopenAccess
3928-Feb-2008Generalized Uniform Singlet- and Triplet-Pair Extrapolation of the Correlation Energy to the One Electron Basis Set LimitVarandas, A. J. C. articleopenAccess
402004Geometric phase effect at N-fold electronic degeneracies in Jahn-Teller systemsVarandas, A. J. C. ; Xu, Z. R. articleopenAccess
4118-Oct-2007HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two StatesMota, Vinícius C. ; Varandas, António J. C. articleopenAccess
4224-Apr-2008HN2(2A‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization AngleMota, Vinícius C. ; Varandas, António J. C. articleopenAccess
432013Implications of the O + OH reaction in hydroxyl nightglow modelingCaridade, P. J. S. B. ; Horta, J.-Z. J. ; Varandas, A. J. C. articleopenAccess
442000Is there a barrier for the C2v insertion reaction in O(1D)+H2? A test dynamics study based on two-valued energy-switching potential energy surfacesVarandas, A. J. C. ; Voronin, A. I. ; Caridade, P. J. S. B. ; Riganelli, A. articleopenAccess
452007Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3Teixeira, O. B. M. ; Marques, J. M. C. ; Varandas, A. J. C. articleopenAccess
4618-Apr-2002Li + Li2 Dissociation Reaction Using the Self-Consistent Potential and Trajectory Surface Hopping MethodsMarques, J. M. C. ; Voronin, A. I. ; Varandas, A. J. C. articleopenAccess
472013Manifestation of external field effect in time-resolved photo-dissociation dynamics of LiFMeng, Qing-Tian ; Varandas, A. J. C. articleopenAccess
4816-Dec-1999Mode Specificity Study in Unimolecular Dissociation of Nonrotating H2O, DHO, and MuHO MoleculesLlanio-Trujillo, J. L. ; Marques, J. M. C. ; Varandas, A. J. C. articleopenAccess
4914-Oct-1999Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals MoleculesRiganelli, A. ; Wang, W. ; Varandas, A. J. C. articleopenAccess
5020-Jul-2000MRCI Calculation, Scaling of the External Correlation, and Modeling of Potential Energy Curves for HCl and OClPeña-Gallego, A. ; Abreu, P. E. ; Varandas, A. J. C. articleopenAccess
512008Møller-Plesset perturbation energies and distances for HeC20extrapolated to the complete basis set limitVarandas, A. J. C. articleopenAccess
5218-Dec-2003Nascent versus “Steady-State” Rovibrational Distributions in the Products of the O(3P) + O3(1A) ReactionCaridade, P. J. S. B. ; Llanio-Trujillo, J. L. ; Varandas, A. J. C. articleopenAccess
5319-Jan-2006New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational CalculationsVarandas, A. J. C. ; Rodrigues, S. P. J. articleopenAccess
542005A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')Varandas, António J. C. ; Alijah, Alexander ; Cernei, Mihail articleopenAccess
552001Nuclear dynamics in the vicinity of a crossing seam: Vibrational spectrum of HD2 revisitedXu, Z. R. ; Varandas, A. J. C. articleopenAccess
562001Nuclear Dynamics in the Vicinity of Crossing Seam: Vibrational Spectra of X3 Systems.Xu, Zong Rong doctoralThesisembargoedAccess
572001OH(v)+O3: Does chemical reaction dominate over non-reactive quenching?Varandas, A. J. C. ; Zhang, L. articleopenAccess
582000On the behavior of single-surface nuclear wavefunctions in the vicinity of the conical intersection for an X3 systemVarandas, A. J. C. ; Xu, Z. R. articleopenAccess
592000On the interaction of two conical intersections: the H6 systemVarandas, A. J. C. ; Voronin, A. I. ; Borges, I. articleopenAccess
601998On the O2(v')+O2(v'') atmospheric reaction. II. The role of rotational excitationWang, W. ; C. Varandas, A. J. articleopenAccess
6112-Aug-1999On the Rate Constant for the Association Reaction H + CN + Ar → HCN + ArRodrigues, S. P. J. ; Varandas, A. J. C. articleopenAccess
6218-Oct-2001On the Rovibrational Partition Function of Molecular Hydrogen at High TemperaturesRiganelli, Antonio ; Prudente, Frederico V. ; Varandas, António J. C. articleopenAccess
632002On triplet tetraoxygen: ab initio study along minimum energy path and global modellingVarandas, A. J. C. ; Llanio-Trujillo, J. L. articleopenAccess
6428-Aug-2014Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT studyWang, Dandan ; Lü, Rui ; Yuan, Minghu ; Chen, Junsheng ; Feng, Liqiang ; Fu, Aiping ; Tian, Fenghui ; Varandas, António J. C. ; Chu, Tianshu articleopenAccess
652009Potential Energy Surface for Ground-State H2S via Scaling of the External Correlation, Comparison with Extrapolation to Complete Basis Set Limit, and Use in Reaction DynamicsSong, Y. Z. ; Caridade, P. J. S. B. ; Varandas, A. J. C. articleopenAccess
662012Potential energy surfaces and dynamics of atmospheric reactionsGalvão, Breno Rodrigues Lamaghere doctoralThesisopenAccess
671999Potential energy surfaces and dynamics of chemical reactionsVarandas, A. J. C. articleopenAccess
6814-Sep-2006Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles CalculationsHellman, A. ; Baerends, E. J. ; Biczysko, M. ; Bligaard, T. ; Christensen, C. H. ; Clary, D. C. ; Dahl, S. ; Harrevelt, R. van ; Honkala, K. ; Jonsson, H. ; Kroes, G. J. ; Luppi, M. ; Manthe, U. ; Nørskov, J. K. ; Olsen, R. A. ; Rossmeisl, J. ; Skúlason, E. ; Tautermann, C. S. ; Varandas, A. J. C. ; Vincent, J. K. articleopenAccess
6920-Nov-1997Quantum Dynamical Rate Constant for the H + O3 Reaction Using a Six-Dimensional Double Many-Body Expansion Potential Energy SurfaceSzichman, H. ; Baer, M. ; Varandas, A. J. C. articleopenAccess
702006A Quantum Wave Packet Dynamics Study of the N(2D) + H2 ReactionChu, Tian-Shu ; Han, Ke-Li ; Varandas, António J. C. articleopenAccess
711998Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlationVarandas, A. J. C. ; Abreu, P. E. articleopenAccess
72Jul-1988Quasiclassical trajectory calculations of the thermal rate coefficient for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction on realistic double many-body expansion potential energy surfaces for ground-state hydroperoxyQuintales, L. A. M. ; Varandas, A. J. C. ; Alvariño, J. M. articleopenAccess
7327-Aug-1998Quasiclassical Trajectory Study of the Environmental Reaction O + HO2 → OH + O2Wang, W. ; González-Jonte, R. ; Varandas, A. J. C. articleopenAccess
742002A realistic double many-body expansion potential energy surface for from a multiproperty fit to accurate ab initio energies and vibrational levelsVarandas, A. J. C. ; Rodrigues, S. P. J. articleopenAccess
75Jun-1988A realistic hydroperoxo(~X2A") potential energy surface from the double many-body expansion methodVarandas, A. J. C. ; Brandão, J. ; Quintales, L. A. M. articleopenAccess
7622-Feb-2007Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2Caridade, P. J. S. B. ; Poveda, L. A. ; Rodrigues, S. P. J. ; Varandas, A. J. C. articleopenAccess
77Oct-1990Recalibration 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 reactionPastrana, M. R. ; Quintales, L. A. M. ; Brandão, J. ; Varandas, A. J. C. articleopenAccess
7827-Apr-2006Ro-Vibrational States of Triplet H2DAlijah, Alexander ; Varandas, António J. C. articleopenAccess
792013Roadmap to spline-fitting potentials in high dimensionsPatrício, M. ; Santos, J. L. ; Patrício, F. ; Varandas, A. J. C. articleopenAccess
8021-Jun-2001Single-Valued DMBE Potential Energy Surface for HSO: A Distributed n-Body Polynomial ApproachMartínez-Núñez, E. ; Varandas, A. J. C. articleopenAccess
8124-Jan-2002Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2Rodrigues, S. P. J. ; Sabín, J. A. ; Varandas, A. J. C. articleopenAccess
822000Singularities in the Hamiltonian at electronic degeneraciesVarandas, A. J. C. ; Xu, Z. R. articleopenAccess
8310-Oct-2002Six-Dimensional Energy-Switching Potential Energy Surface for HeHCNAnsari, Wazir-ul H. ; Varandas, António J. C. articleopenAccess
8415-May-2003Steady-State Distributions of O2 and OH in the High Atmosphere and Implications in the Ozone ChemistryVarandas, A. J. C. articleopenAccess
852000Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reactionVarandas, A. J. C. ; Zhang, L. articleopenAccess
862013The coupled 3D wave packet approach for triatomic reactive scattering in hyperspherical coordinatesAdhikari, Satrajit ; Varandas, António J.C. articleopenAccess
872003Theoretical studies of unimolecular and bimolecular reactions: from electronic structure to dynamics.Trujillo, Jorge Luís Llanio doctoralThesisembargoedAccess
882003Theoretical studies on five -atom atmospheric reactions : OH(v) + O3, and its reverse.Zhang, Lei doctoralThesisembargoedAccess
897-Feb-2008A Theoretical Study of Rate Coefficients for the O + NO Vibrational RelaxationCaridade, P. J. S. B. ; Mota, V. C. ; Mohallem, J. R. ; Varandas, A. J. C. articleopenAccess
9028-Jul-2008A theoretical study on the HSO2 molecular systemFurones, Maikel Yusat Ballester doctoralThesisopenAccess
911998A three-dimensional quantum mechanical study of the atmospheric reaction: infinite-order sudden approximation and novel adiabatic approaches vs. quasiclassical trajectoriesVarandas, A. J. C. ; Szichman, H. articleopenAccess
9229-Aug-1996Three-Dimensional Time-Dependent Wavepacket Calculation of the Transition State Resonances for MuH2 and MuD2: Resonance Energies and WidthsYu, H. G. ; Varandas, A. J. C. articleopenAccess
9326-Jun-1997Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic FragmentsJimeno, P. ; Rayez, J. C. ; Abreu, P. E. ; Varandas, A. J. C. articleopenAccess
942007Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamicsVarandas, A. J. C. articleopenAccess
9523-Jul-1998Trajectory Surface Hopping Study of the Li + Li2(X1Σg+) Dissociation ReactionVoronin, A. I. ; Marques, J. M. C. ; Varandas, A. J. C. articleopenAccess
9617-Mar-2005Unimolecular and Bimolecular Calculations for HN2Caridade, P. J. S. B. ; Rodrigues, S. P. J. ; Sousa, F. ; Varandas, A. J. C. articleopenAccess
972007Variational transition-state theory study of the atmospheric reaction OH + O3 → HO2+ O 2Ju, Li-Ping ; Han, Ke-Li ; Varandas, António J. C. articleopenAccess
9822-Mar-2001Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation TechniqueXu, Z. R. ; Varandas, A. J. C. articleopenAccess
999-Jul-2013Vibrational energy transfer in N(2D)+N2 collisions: a quasiclassical trajectory studyGalvão, B. R. L. ; Varandas, A. J. C. ; Braga, J. P. ; Belchior, J. C. articleopenAccess
1002013Vibrational Energy Transfer in N(D-2) + N-2 Collisions: A Quasiclassical Trajectory StudyGalvão, B.R.L. ; Varandas, A.J.C. ; Braga, J.P. ; Belchior, J.C. articleopenAccess
1012005Vibrational relaxation of highly excited HO2 in collisions with O2Varandas, A. J. C. ; Zhang, L. articleopenAccess
1022008Vibrational Relaxation of Highly Vibrationally Excited O3 in Collisions with OHZhang, Lei ; Luo, Pingya ; Huang, Zhiyu ; Chen, Hong ; Varandas, António J. C. articleopenAccess
10325-Apr-2002A VTST Study of the H + O3 and O + HO2 Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO3Fernández-Ramos, A. ; Varandas, A. J. C. articleopenAccess
1042005What are the Implications of Nonequilibrium in the O+OH and O+HO2 Reactions?Varandas, A. J. C. articleopenAccess