Browsing by Author Varandas, A. J. C.


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Issue DateTitleAuthor(s)TypeAccess
2001OH(v)+O3: Does chemical reaction dominate over non-reactive quenching?Varandas, A. J. C. ; Zhang, L. articleopenAccess
2000On 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
2000On the interaction of two conical intersections: the H6 systemVarandas, A. J. C. ; Voronin, A. I. ; Borges, I. articleopenAccess
1998On the O2(v')+O2(v'') atmospheric reaction. II. The role of rotational excitationWang, W. ; C. Varandas, A. J. articleopenAccess
12-Aug-1999On the Rate Constant for the Association Reaction H + CN + Ar → HCN + ArRodrigues, S. P. J. ; Varandas, A. J. C. articleopenAccess
18-Oct-2001On the Rovibrational Partition Function of Molecular Hydrogen at High TemperaturesRiganelli, Antonio ; Prudente, Frederico V. ; Varandas, António J. C. articleopenAccess
2002On triplet tetraoxygen: ab initio study along minimum energy path and global modellingVarandas, A. J. C. ; Llanio-Trujillo, J. L. articleopenAccess
28-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
2009Potential 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
2012Potential energy surfaces and dynamics of atmospheric reactionsGalvão, Breno Rodrigues Lamaghere doctoralThesisopenAccess
1999Potential energy surfaces and dynamics of chemical reactionsVarandas, A. J. C. articleopenAccess
2-Apr-2018Potential Energy Surfaces of Elemental Carbon ClustersRocha, Carlos Murilo Romero doctoralThesisopenAccess
14-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
20-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
2006A Quantum Wave Packet Dynamics Study of the N(2D) + H2 ReactionChu, Tian-Shu ; Han, Ke-Li ; Varandas, António J. C. articleopenAccess
1998Quasi-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
Jul-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
27-Aug-1998Quasiclassical Trajectory Study of the Environmental Reaction O + HO2 → OH + O2Wang, W. ; González-Jonte, R. ; Varandas, A. J. C. articleopenAccess
2004A reacção OH+O2 como fonte de ozono na atmosfera : efeito de excitação vibracionalCaridade, Pedro Jorge dos Santos Branco doctoralThesisembargoedAccess
2002A 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
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