Faculty of Sciences and Technology

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Organization name
Faculty of Sciences and Technology
Director
Parent OrgUnit
Established
01-03-1290
 
City
Coimbra
Country
Portugal

OrgUnit's Researchers publications
(Dept/Workgroup Publication)

Refined By:
Author:  Varandas, António J. C.

Results 61-80 of 102 (Search time: 0.032 seconds).

Issue DateTitleAuthor(s)TypeAccess
612000On 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
622000On the interaction of two conical intersections: the H6 systemVarandas, A. J. C. ; Voronin, A. I. ; Borges, I. articleopenAccess
631998On the O2(v')+O2(v'') atmospheric reaction. II. The role of rotational excitationWang, W. ; C. Varandas, A. J. articleopenAccess
6412-Aug-1999On the Rate Constant for the Association Reaction H + CN + Ar → HCN + ArRodrigues, S. P. J. ; Varandas, A. J. C. articleopenAccess
6518-Oct-2001On the Rovibrational Partition Function of Molecular Hydrogen at High TemperaturesRiganelli, Antonio ; Prudente, Frederico V. ; Varandas, António J. C. articleopenAccess
662002On triplet tetraoxygen: ab initio study along minimum energy path and global modellingVarandas, A. J. C. ; Llanio-Trujillo, J. L. articleopenAccess
6728-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
82009Potential 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
91999Potential energy surfaces and dynamics of chemical reactionsVarandas, A. J. C. articleopenAccess
1014-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
1120-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
122006A Quantum Wave Packet Dynamics Study of the N(2D) + H2 ReactionChu, Tian-Shu ; Han, Ke-Li ; Varandas, António J. C. articleopenAccess
131998Quasi-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
14Jul-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
1527-Aug-1998Quasiclassical Trajectory Study of the Environmental Reaction O + HO2 → OH + O2Wang, W. ; González-Jonte, R. ; Varandas, A. J. C. articleopenAccess
162002A 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
17Jun-1988A realistic hydroperoxo(~X2A") potential energy surface from the double many-body expansion methodVarandas, A. J. C. ; Brandão, J. ; Quintales, L. A. M. articleopenAccess
1822-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
19Oct-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
2027-Apr-2006Ro-Vibrational States of Triplet H2DAlijah, Alexander ; Varandas, António J. C. articleopenAccess