Varandas, António

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Credit Name

Varandas, António

Name

Varandas, A. J. C.

Variants

Varandas, António J. C.
Varandas, A.

Unidade de I&D

CQC - Coimbra Chemistry Centre

varandas@uc.pt

ORCID

https://orcid.org/0000-0003-1501-3317

Scopus Author ID

7005441891

Status

UC Researcher

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(Todas)

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Resultados 1-114 de 114.

	Data de publicação	Título	Autor(es)	Tipo	Acesso
1	1-Set-2008	An ab initio study of the interaction between He and C36 with extrapolation to the one electron basis set limit	Varandas, A. J. C.	article	openAccess
2	2001	Ab initio theoretical calculation and potential energy surface for ground-state HO3	Yu, H. G. ; Varandas, A. J. C.	article	openAccess
3	2006	Accurate DMBE Potential Energy Surface For the N(2D) + H2(1S g+ ) Reaction Using an Improved Switching Function Formalism	Varandas, A. ; Poveda, L.	article	openAccess
4	23-Abr-2009	Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene	Joseph, S. ; Varandas, A. J. C.	article	openAccess
5	2007	Accurate global ab initio potentials at low-cost by correlation scaling and extrapolation to the one-electron basis set limit	Varandas, A. J. C.	article	openAccess
6	2006	Accurate MRCI study of ground-state N2H2 potential energy surface	Biczysko, M. ; Poveda, L. A. ; Varandas, A. J. C.	article	openAccess
7	2012	Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy	Bytautas, Laimutis; Bowman, Joel M.; Huang, Xinchuan; Varandas, António J. C.	article	openAccess
8	2-Out-2003	Accurate Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State HN2	Poveda, L. A. ; Varandas, A. J. C.	article	openAccess
9	2008	Application of renormalized coupled-cluster methods to potential function of water	Piecuch, Piotr ; Wloch, Marta ; Varandas, António J. C.	article	openAccess
10	1-Abr-1999	Approximate Quantum Mechanical Cross Sections and Rate Constants for the H + O3 Atmospheric Reaction Using Novel Elastic Optimum Angle Adiabatic Approaches	Szichman, H. ; Varandas, A. J. C.	article	openAccess
11	5-Fev-2004	Are Vibrationally Excited Molecules a Clue for the “O3 Deficit Problem” and “HOx Dilemma” in the Middle Atmosphere?	Varandas, A. J. C.	article	openAccess
12	31-Mai-2001	Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections	Prudente, Frederico V. ; Riganelli, Antonio ; Varandas, António J. C.	article	openAccess
13	2008	Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer	Varandas, A.	article	openAccess
14	15-Jun-2023	Carbon-[n]Triangulenes and Sila-[n]Triangulenes: Which Are Planar?	Varandas, A. J. C.	article	openAccess
15	1999	Classical 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 threshold	Mil'nikov, Gennady V. ; Varandas, António J. C.	article	openAccess
16	10-Jul-1997	Classical Trajectory Study of Mode Specificity and Rotational Effects in Unimolecular Dissociation of HO2	Marques, J. M. C. ; Varandas, A. J. C.	article	openAccess
17	1999	Comparative trajectory surface hopping study for the Li+Li2(X1g+), Na+Li2(X1g+) and Li+Na2(X1g+) dissociation reactions	Marques, J. M. C. ; Voronin, A. I. ; Varandas, A. J. C.	article	openAccess
18	2003	Cone states of tri-hydrogen isotopomers and criterion for the geometric phase effect	Varandas, A. J. C. ; Viegas, L. P.	article	openAccess
19	1999	Dimensionality effects on transition state resonances for H+DH and D+HD reactive collisions	Varandas, A. J. C. ; Yu, H. G.	article	openAccess
20	2000	Dinâmica reaccional de sistemas triatómicos e tetratómicos com relevância em química da atmosfera.	Wang, Wenli	doctoralThesis	embargoedAccess
21	27-Jun-2002	A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures	Prudente, Frederico V. ; Varandas, António J. C.	article	openAccess
22	7-Mar-2012	Double Many-Body Expansion Potencial Energy Surfaces for NHx (x=2,3) Systems	Yong Qing Li	doctoralThesis	openAccess
23	6-Dez-2007	Double many-body expansion potential energy surfaces for nitrogen-hydrogen molecular systems	Poveda Calviño, Luis Argel	doctoralThesis	openAccess
24	2008	Dynamics and kinetics of the S + HO2 reaction: A theoretical study	Ballester, M. Y. ; Varandas, A. J. C.	article	openAccess
25	2-Mai-1996	Dynamics of the Li + Li2 Reaction: Coexistence of Statistical and Direct Attributes	Pais, A. A. C. C. ; Voronin, A. I. ; Varandas, A. J. C.	article	openAccess
26	31-Out-1996	Dynamics Study of the H + ArO2 Multichannel Reaction	Marques, J. M. C. ; Wang, W. ; Pais, A. A. C. C. ; Varandas, A. J. C.	article	openAccess
27	24-Jun-1999	Dynamics Study of the HO(v‘=0) + O2(v‘ ‘) Branching Atmospheric Reaction. 1. Formation of Hydroperoxyl Radical	Garrido, J. D. ; Caridade, P. J. S. B. ; Varandas, A. J. C.	article	openAccess
28	22-Abr-2004	Dynamics Study of the N(4S) + O2 Reaction and Its Reverse	Caridade, P. J. B. S. ; Varandas, A. J. C.	article	openAccess
29	14-Out-2004	Dynamics Study of the O + HO2 Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation	Silveira, Dora M. ; Caridade, Pedro J. S. B. ; Varandas, António J. C.	article	openAccess
30	12-Dez-2002	Dynamics Study of the O2 + HO2 Atmospheric Reaction with Both Reactants Highly Vibrationally Excited	Zhang, L. ; Varandas, A. J. C.	article	openAccess
31	15-Nov-2001	Dynamics Study of the O2(v) + HO2 Atmospheric Reaction	Zhang, Lei ; Varandas, António J. C.	article	openAccess
32	10-Mai-2001	Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 2. Influence of Reactants Internal Energy in HO2 and O3 Formation	Caridade, P. J. S. B. ; Zhang, L. ; Garrido, J. D. ; Varandas, A. J. C.	article	openAccess
33	9-Ago-2001	Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 3. Dissociation in Collisions of Vibrationally Excited Reactants	Caridade, P. J. S. B. ; Betancourt, M. ; Garrido, J. D. ; Varandas, A. J. C.	article	openAccess
34	30-Mai-2002	Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 4. Influence of Vibrational Relaxation in Collisions Involving Highly Excited Species	Garrido, J. D. ; Caridade, P. J. S. B. ; Varandas, A. J. C.	article	openAccess
35	28-Dez-2006	Dynamics Study of the OH + O3 Atmospheric Reaction with Both Reactants Vibrationally Excited	Zhang, Lei ; Luo, Pingya ; Huang, Zhiyu ; Varandas, António J. C.	article	openAccess
36	30-Jul-1998	Dynamics Study of the Reaction Ar + HCN → Ar + H + CN	Rodrigues, S. P. J. ; Varandas, A. J. C.	article	openAccess
37	17-Jul-2003	Dynamics 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 SO2	Rodrigues, S. P. J. ; Varandas, A. J. C.	article	openAccess
38	1998	Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule	Varandas, A. J. C. ; Rodrigues, S. P. J. ; Gomes, P. A. J.	article	openAccess
39	2002	Existence of strictly diabatic basis sets for the two-state problem	Kryachko, Eugene S. ; Varandas, António J. C.	article	openAccess
40	Jul-1992	Exponentiating trajectories on a realistic potentil energy surface for sodium trimera	Morais, V. M. F. ; Varandas, A. J. C.	article	openAccess
41	2006	Extrapolating potential energy surfaces by scaling electron correlation at a single geometry	Varandas, A. J. C. ; Piecuch, P.	article	openAccess
42	16-Out-2008	Extrapolating to the One-Electron Basis Set Limit in Polarizability Calculations	Junqueira, G. M. A. ; Varandas, A. J. C.	article	openAccess
43	5-Mai-2000	First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method	Abreu, P. E. ; Varandas, A. J. C.	article	openAccess
44	2003	Forbidden transitions in benzene	Borges, I. ; Varandas, A. J. C. ; Rocha, A. B. ; Bielschowsky, C. E.	article	openAccess
45	28-Fev-2008	Generalized Uniform Singlet- and Triplet-Pair Extrapolation of the Correlation Energy to the One Electron Basis Set Limit	Varandas, A. J. C.	article	openAccess
46	2004	Geometric phase effect at N-fold electronic degeneracies in Jahn-Teller systems	Varandas, A. J. C. ; Xu, Z. R.	article	openAccess
47	18-Out-2007	HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States	Mota, Vinícius C. ; Varandas, António J. C.	article	openAccess
48	24-Abr-2008	HN2(2A‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle	Mota, Vinícius C. ; Varandas, António J. C.	article	openAccess
49	2013	Implications of the O + OH reaction in hydroxyl nightglow modeling	Caridade, P. J. S. B. ; Horta, J.-Z. J. ; Varandas, A. J. C.	article	openAccess
50	2000	Is there a barrier for the C2v insertion reaction in O(1D)+H2? A test dynamics study based on two-valued energy-switching potential energy surfaces	Varandas, A. J. C. ; Voronin, A. I. ; Caridade, P. J. S. B. ; Riganelli, A.	article	openAccess
51	2007	Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3	Teixeira, O. B. M. ; Marques, J. M. C. ; Varandas, A. J. C.	article	openAccess
52	18-Abr-2002	Li + Li2 Dissociation Reaction Using the Self-Consistent Potential and Trajectory Surface Hopping Methods	Marques, J. M. C. ; Voronin, A. I. ; Varandas, A. J. C.	article	openAccess
53	2013	Manifestation of external field effect in time-resolved photo-dissociation dynamics of LiF	Meng, Qing-Tian ; Varandas, A. J. C.	article	openAccess
54	2003	O método das trajectórias clássicas: colisões coplanares do tipo A+BC	Marques, Jorge M. C. ; Riganelli, Antonio ; Varandas, António J. C.	article	openAccess
55	16-Dez-1999	Mode Specificity Study in Unimolecular Dissociation of Nonrotating H2O, DHO, and MuHO Molecules	Llanio-Trujillo, J. L. ; Marques, J. M. C. ; Varandas, A. J. C.	article	openAccess
56	14-Out-1999	Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules	Riganelli, A. ; Wang, W. ; Varandas, A. J. C.	article	openAccess
57	20-Jul-2000	MRCI Calculation, Scaling of the External Correlation, and Modeling of Potential Energy Curves for HCl and OCl	Peña-Gallego, A. ; Abreu, P. E. ; Varandas, A. J. C.	article	openAccess
58	2008	Møller-Plesset perturbation energies and distances for HeC20extrapolated to the complete basis set limit	Varandas, A. J. C.	article	openAccess
59	18-Dez-2003	Nascent versus “Steady-State” Rovibrational Distributions in the Products of the O(3P) + O3(1A) Reaction	Caridade, P. J. S. B. ; Llanio-Trujillo, J. L. ; Varandas, A. J. C.	article	openAccess
60	19-Jan-2006	New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations	Varandas, A. J. C. ; Rodrigues, S. P. J.	article	openAccess
61	2005	A 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	article	openAccess
62	2001	Nuclear dynamics in the vicinity of a crossing seam: Vibrational spectrum of HD2 revisited	Xu, Z. R. ; Varandas, A. J. C.	article	openAccess
63	2001	Nuclear Dynamics in the Vicinity of Crossing Seam: Vibrational Spectra of X3 Systems.	Xu, Zong Rong	doctoralThesis	embargoedAccess
64	2001	OH(v)+O3: Does chemical reaction dominate over non-reactive quenching?	Varandas, A. J. C. ; Zhang, L.	article	openAccess
65	2000	On the behavior of single-surface nuclear wavefunctions in the vicinity of the conical intersection for an X3 system	Varandas, A. J. C. ; Xu, Z. R.	article	openAccess
66	2000	On the interaction of two conical intersections: the H6 system	Varandas, A. J. C. ; Voronin, A. I. ; Borges, I.	article	openAccess
67	1998	On the O2(v')+O2(v'') atmospheric reaction. II. The role of rotational excitation	Wang, W. ; C. Varandas, A. J.	article	openAccess
68	12-Ago-1999	On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar	Rodrigues, S. P. J. ; Varandas, A. J. C.	article	openAccess
69	18-Out-2001	On the Rovibrational Partition Function of Molecular Hydrogen at High Temperatures	Riganelli, Antonio ; Prudente, Frederico V. ; Varandas, António J. C.	article	openAccess
70	2002	On triplet tetraoxygen: ab initio study along minimum energy path and global modelling	Varandas, A. J. C. ; Llanio-Trujillo, J. L.	article	openAccess
71	28-Ago-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
72	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
73	2012	Potential energy surfaces and dynamics of atmospheric reactions	Galvão, Breno Rodrigues Lamaghere	doctoralThesis	openAccess
74	1999	Potential energy surfaces and dynamics of chemical reactions	Varandas, A. J. C.	article	openAccess
75	2-Abr-2018	Potential Energy Surfaces of Elemental Carbon Clusters	Rocha, Carlos Murilo Romero	doctoralThesis	openAccess
76	14-Set-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
77	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
78	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
79	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
80	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
81	27-Ago-1998	Quasiclassical Trajectory Study of the Environmental Reaction O + HO2 → OH + O2	Wang, W. ; González-Jonte, R. ; Varandas, A. J. C.	article	openAccess
82	2004	A reacção OH+O2 como fonte de ozono na atmosfera : efeito de excitação vibracional	Caridade, Pedro Jorge dos Santos Branco	doctoralThesis	embargoedAccess
83	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
84	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
85	22-Fev-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
86	Out-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
87	27-Abr-2006	Ro-Vibrational States of Triplet H2D	Alijah, Alexander ; Varandas, António J. C.	article	openAccess
88	2013	Roadmap to spline-fitting potentials in high dimensions	Patrício, M. ; Santos, J. L. ; Patrício, F. ; Varandas, A. J. C.	article	openAccess
89	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
90	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
91	2000	Singularities in the Hamiltonian at electronic degeneracies	Varandas, A. J. C. ; Xu, Z. R.	article	openAccess
92	10-Out-2002	Six-Dimensional Energy-Switching Potential Energy Surface for HeHCN	Ansari, Wazir-ul H. ; Varandas, António J. C.	article	openAccess
93	15-Mai-2003	Steady-State Distributions of O2 and OH in the High Atmosphere and Implications in the Ozone Chemistry	Varandas, A. J. C.	article	openAccess
94	2000	Superfícies de energia potencial, propriedades eléctricas, espetroscopia e reactividade de sistemas moleculares.	Rodrigues, Sérgio Paulo Jorge	doctoralThesis	embargoedAccess
95	2000	Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction	Varandas, A. J. C. ; Zhang, L.	article	openAccess
96	2013	The coupled 3D wave packet approach for triatomic reactive scattering in hyperspherical coordinates	Adhikari, Satrajit ; Varandas, António J.C.	article	openAccess
97	2003	Theoretical studies of unimolecular and bimolecular reactions: from electronic structure to dynamics.	Trujillo, Jorge Luís Llanio	doctoralThesis	embargoedAccess
98	2003	Theoretical studies on five -atom atmospheric reactions : OH(v) + O3, and its reverse.	Zhang, Lei	doctoralThesis	embargoedAccess
99	18-Dez-2014	Theoretical studies on the low-lying electronic states of N2O: From structural aspects to reaction dynamics	Li, Jing	doctoralThesis	openAccess
100	7-Fev-2008	A Theoretical Study of Rate Coefficients for the O + NO Vibrational Relaxation	Caridade, P. J. S. B. ; Mota, V. C. ; Mohallem, J. R. ; Varandas, A. J. C.	article	openAccess
101	28-Jul-2008	A theoretical study on the HSO2 molecular system	Furones, Maikel Yusat Ballester	doctoralThesis	openAccess
102	1998	A three-dimensional quantum mechanical study of the atmospheric reaction: infinite-order sudden approximation and novel adiabatic approaches vs. quasiclassical trajectories	Varandas, A. J. C. ; Szichman, H.	article	openAccess
103	29-Ago-1996	Three-Dimensional Time-Dependent Wavepacket Calculation of the Transition State Resonances for MuH2 and MuD2: Resonance Energies and Widths	Yu, H. G. ; Varandas, A. J. C.	article	openAccess
104	26-Jun-1997	Toward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragments	Jimeno, P. ; Rayez, J. C. ; Abreu, P. E. ; Varandas, A. J. C.	article	openAccess
105	2007	Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics	Varandas, A. J. C.	article	openAccess
106	23-Jul-1998	Trajectory Surface Hopping Study of the Li + Li2(X1Σg+) Dissociation Reaction	Voronin, A. I. ; Marques, J. M. C. ; Varandas, A. J. C.	article	openAccess
107	17-Mar-2005	Unimolecular and Bimolecular Calculations for HN2	Caridade, P. J. S. B. ; Rodrigues, S. P. J. ; Sousa, F. ; Varandas, A. J. C.	article	openAccess
108	2007	Variational transition-state theory study of the atmospheric reaction OH + O3 → HO2+ O 2	Ju, Li-Ping ; Han, Ke-Li ; Varandas, António J. C.	article	openAccess
109	22-Mar-2001	Vibrational Calculations for the HD2 First-Excited Electronic State Using a Coordinate-Transformation Technique	Xu, Z. R. ; Varandas, A. J. C.	article	openAccess
110	9-Jul-2013	Vibrational Energy Transfer in N(D-2) + N-2 Collisions: A Quasiclassical Trajectory Study	Galvão, B. R. L. ; Varandas, A. J. C. ; Braga, J. P. ; Belchior, J. C.	article	openAccess
111	2005	Vibrational relaxation of highly excited HO2 in collisions with O2	Varandas, A. J. C. ; Zhang, L.	article	openAccess
112	2008	Vibrational Relaxation of Highly Vibrationally Excited O3 in Collisions with OH	Zhang, Lei ; Luo, Pingya ; Huang, Zhiyu ; Chen, Hong ; Varandas, António J. C.	article	openAccess
113	25-Abr-2002	A VTST Study of the H + O3 and O + HO2 Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO3	Fernández-Ramos, A. ; Varandas, A. J. C.	article	openAccess
114	2005	What are the Implications of Nonequilibrium in the O+OH and O+HO2 Reactions?	Varandas, A. J. C.	article	openAccess

Varandas, António

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