The valence-excited states E Ventura, M Dallos, H Lischka
The Journal of chemical physics 118 (4), 1702-1713, 2003
60 2003 The Diels–Alder Reaction of Ethene and 1, 3‐Butadiene: An Extended Multireference ab initio Investigation H Lischka, E Ventura, M Dallos
ChemPhysChem 5 (9), 1365-1371, 2004
52 2004 Topological twistons in crystalline polyethylene. D Bazeia, E Ventura
Chemical Physics Letters 303, 341-346, 1999
52 1999 Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO … M Dallos, H Lischka, E Ventura Do Monte, M Hirsch, W Quapp
Journal of computational chemistry 23 (5), 576-583, 2002
48 2002 The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry H Lischka, R Shepard, T Müller, PG Szalay, RM Pitzer, AJA Aquino, ...
The journal of chemical physics 152 (13), 2020
44 2020 Synthesis and conformational study of a new class of highly bioactive compounds E Ventura, SA do Monte, BG Oliveira, CGL Junior, GB Rocha, ...
Chemical Physics Letters 449 (4-6), 336-340, 2007
38 2007 Theoretical study of cooperative effects in the homo‐ and heteromeric hydrogen bond chains (HCN)n n = 1, 2, and 3 RCMU Araújo, VM Soares, BG Oliveira, KC Lopes, E Ventura, ...
International journal of quantum chemistry 106 (13), 2714-2722, 2006
34 2006 Photochemistry of CH3 Cl: Dissociation and CH···Cl Hydrogen Bond Formation VC De Medeiros, RB De Andrade, EFV Leitão, E Ventura, GF Bauerfeldt, ...
Journal of the American Chemical Society 138 (1), 272-280, 2016
32 2016 Exact Topological Twistons In Crystalline Polyethylene E Ventura, AM Simas, D Bazeia
Chemical Physics Letters 320, 587-593, 2000
32 2000 Diastereoselective epoxidation of allylic diols derived from Baylis-Hillman adducts RS Porto, MLAA Vasconcellos, E Ventura, F Coelho
Synthesis 2005 (14), 2297-2306, 2005
28 2005 Cope rearrangement of 1, 5-hexadiene: Full geometry optimizations using analytic MR-CISD and MR-AQCC gradient methods E Ventura, S Andrade do Monte, M Dallos, H Lischka
The Journal of Physical Chemistry A 107 (8), 1175-1180, 2003
26 2003 Challenges encountered during development of Mn porphyrin-based, potent redox-active drug and superoxide dismutase mimic, MnTnBuOE-2-PyP5+, and its alkoxyalkyl analogues Z Rajic, A Tovmasyan, OL de Santana, IN Peixoto, I Spasojevic, ...
Journal of Inorganic Biochemistry 169, 50-60, 2017
24 2017 An ab initio study of the C2H2HF, C2H (CH3) HF and C2 (CH3) 2HF hydrogen-bonded complexes MN Ramos, KC Lopes, WLV Silva, AM Tavares, FA Castriani, ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 63 (2 …, 2006
24 2006 Revisiting the stationary points on the potential energy surface of tetramethylene at the MR-AQCC level using analytic gradients E Ventura, M Dallos, H Lischka
The Journal of chemical physics 118 (24), 10963-10972, 2003
21 2003 Photochemical Deactivation Process of HCFC-133a (C2 H2 F3 Cl): A Nonadiabatic Dynamics Study G Pereira Rodrigues, E Ventura, SA do Monte, M Barbatti
The Journal of Physical Chemistry A 118 (51), 12041-12049, 2014
20 2014 Dissociation of ground and nσ* states of CF3Cl using multireference configuration interaction with singles and doubles and with multireference average quadratic coupled cluster … JR Lucena, E Ventura, SA do Monte, RCMU Araújo, MN Ramos, R Fausto
The Journal of chemical physics 127 (16), 2007
19 2007 Revisiting the concept of the (a) synchronicity of diels‐alder reactions based on the dynamics of quasiclassical trajectories MAF de Souza, E Ventura, SA do Monte, JM Riveros, RL Longo
Journal of Computational Chemistry 37 (8), 701-711, 2016
18 2016 O ensino de reações orgânicas usando química computacional: I. Reações de adição eletrofílica a alquenos A Mariano, E Ventura, SA Monte, CF Braga, AB Carvalho, RCMU Araújo, ...
Química Nova 31, 1243-1249, 2008
16 2008 Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states G Braun, I Borges, AJA Aquino, H Lischka, F Plasser, SA Do Monte, ...
The Journal of Chemical Physics 157 (15), 2022
15 2022 A theoretical prediction of stability in hydrogen-bonded complexes formed between oxirane and oxetane rings with HX (X= F and Cl) FC Ferreira, BG Oliveira, E Ventura, SA Do Monte, CF Braga, R Araújo, ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 64 (1 …, 2006
15 2006 