Issue Date | Title | Author(s) | Type | Access |
28-Aug-2014 | Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study | Wang, Dandan ; Lü, Rui ; Yuan, Minghu ; Chen, Junsheng ; Feng, Liqiang ; Fu, Aiping ; Tian, Fenghui ; Varandas, António J. C. ; Chu, Tianshu | article | openAccess |
2009 | Potential Energy Surface for Ground-State H2S via Scaling of the External Correlation, Comparison with Extrapolation to Complete Basis Set Limit, and Use in Reaction Dynamics | Song, Y. Z. ; Caridade, P. J. S. B. ; Varandas, A. J. C. | article | openAccess |
2012 | Potential energy surfaces and dynamics of atmospheric reactions | Galvão, Breno Rodrigues Lamaghere | doctoralThesis | openAccess |
1999 | Potential energy surfaces and dynamics of chemical reactions | Varandas, A. J. C. | article | openAccess |
2-Apr-2018 | Potential Energy Surfaces of Elemental Carbon Clusters | Rocha, Carlos Murilo Romero | doctoralThesis | openAccess |
14-Sep-2006 | Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations | Hellman, 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. | article | openAccess |
20-Nov-1997 | Quantum Dynamical Rate Constant for the H + O3 Reaction Using a Six-Dimensional Double Many-Body Expansion Potential Energy Surface | Szichman, H. ; Baer, M. ; Varandas, A. J. C. | article | openAccess |
2006 | A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction | Chu, Tian-Shu ; Han, Ke-Li ; Varandas, António J. C. | article | openAccess |
1998 | Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation | Varandas, A. J. C. ; Abreu, P. E. | article | openAccess |
Jul-1988 | Quasiclassical 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 hydroperoxy | Quintales, L. A. M. ; Varandas, A. J. C. ; Alvariño, J. M. | article | openAccess |
27-Aug-1998 | Quasiclassical Trajectory Study of the Environmental Reaction O + HO2 → OH + O2 | Wang, W. ; González-Jonte, R. ; Varandas, A. J. C. | article | openAccess |
2004 | A reacção OH+O2 como fonte de ozono na atmosfera : efeito de excitação vibracional | Caridade, Pedro Jorge dos Santos Branco | doctoralThesis | embargoedAccess |
2002 | A realistic double many-body expansion potential energy surface for from a multiproperty fit to accurate ab initio energies and vibrational levels | Varandas, A. J. C. ; Rodrigues, S. P. J. | article | openAccess |
Jun-1988 | A realistic hydroperoxo(~X2A") potential energy surface from the double many-body expansion method | Varandas, A. J. C. ; Brandão, J. ; Quintales, L. A. M. | article | openAccess |
22-Feb-2007 | Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2 | Caridade, P. J. S. B. ; Poveda, L. A. ; Rodrigues, S. P. J. ; Varandas, A. J. C. | article | openAccess |
Oct-1990 | 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 | Pastrana, M. R. ; Quintales, L. A. M. ; Brandão, J. ; Varandas, A. J. C. | article | openAccess |
27-Apr-2006 | Ro-Vibrational States of Triplet H2D | Alijah, Alexander ; Varandas, António J. C. | article | openAccess |
2013 | Roadmap to spline-fitting potentials in high dimensions | Patrício, M. ; Santos, J. L. ; Patrício, F. ; Varandas, A. J. C. | article | openAccess |
21-Jun-2001 | Single-Valued DMBE Potential Energy Surface for HSO: A Distributed n-Body Polynomial Approach | Martínez-Núñez, E. ; Varandas, A. J. C. | article | openAccess |
24-Jan-2002 | Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2 | Rodrigues, S. P. J. ; Sabín, J. A. ; Varandas, A. J. C. | article | openAccess |