Tipo Producción |
Título |
Autor |
Año de Producción |
DOI |
Revista |
Fuente |
Cuartil de ScimagoJR o JCR* |
Review
|
Temperature-dependent approach to chemical reactivity concepts in density functional theory
|
Gázquez J.
|
2019
|
10.1002/qua.25797
|
International Journal of Quantum Chemistry
|
|
Q2
|
Editorial
|
Theoretical chemistry in Latin America
|
Merino G.
|
2019
|
10.1002/qua.25852
|
International Journal of Quantum Chemistry
|
|
No Aplica
|
Artículo en revista científica
|
Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance
|
Carmona-Espíndola J.
|
2019
|
10.1021/acs.jctc.8b00998
|
Journal of Chemical Theory and Computation
|
|
Q1
|
Artículo en revista científica
|
Long-range exchange limit and dispersion in pure silica zeolites
|
Albavera-Mata A.
|
2018
|
10.1007/s00214-018-2202-7
|
Theoretical Chemistry Accounts
|
|
Q3
|
Artículo en revista científica
|
Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy
|
Franco-Pérez M.
|
2018
|
10.1021/acs.jctc.7b00940
|
Journal of Chemical Theory and Computation
|
|
Q1
|
Artículo en revista científica
|
Role of Reaction Conditions in the Global and Local Two Parabolas Charge Transfer Model
|
Orozco-Valencia U.
|
2018
|
10.1021/acs.jpca.7b12001
|
Journal of Physical Chemistry A
|
|
Q1
|
Artículo en revista científica
|
Thermodynamic dual descriptor
|
Franco-Pérez M.
|
2018
|
10.3866/PKU.WHXB201801031
|
Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
|
|
Q4
|
Artículo en revista científica
|
Reactivity of indoles through the eyes of a charge-transfer partitioning analysis
|
Orozco-Valencia U.
|
2018
|
10.3866/PKU.WHXB201801121
|
Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
|
|
Q4
|
Artículo en revista científica
|
Donation and back-donation analyzed through a charge transfer model based on density functional theory
|
Orozco-Valencia U.
|
2017
|
10.1007/s00894-017-3368-y
|
Journal of Molecular Modeling
|
|
Q3
|
Artículo en revista científica
|
Global and Local Partitioning of the Charge Transferred in the Parr-Pearson Model
|
Orozco-Valencia A.
|
2017
|
10.1021/acs.jpca.7b01765
|
Journal of Physical Chemistry A
|
|
Q1
|
Artículo en revista científica
|
Going beyond the three-state ensemble model: The electronic chemical potential and Fukui function for the general case
|
Franco-Pérez M.
|
2017
|
10.1039/c7cp00224f
|
Physical Chemistry Chemical Physics
|
|
Q1
|
Artículo en revista científica
|
Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory
|
Franco-Pérez M.
|
2017
|
10.1039/c7cp00692f
|
Physical Chemistry Chemical Physics
|
|
Q1
|
Artículo en revista científica
|
New Fukui, dual and hyper-dual kernels as bond reactivity descriptors
|
Franco-Pérez M.
|
2017
|
10.1039/c7cp02613g
|
Physical Chemistry Chemical Physics
|
|
Q1
|
Article
|
Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential
|
Carmona-Espindola, Javier
|
2016
|
10.1007/s00214-016-1864-2
|
THEORETICAL CHEMISTRY ACCOUNTS
|
|
Q3
|
Article
|
Role of N-terminal methionine residues in the redox activity of copper bound to alpha-synuclein
|
Rodriguez, Esau E.
|
2016
|
10.1007/s00775-016-1376-5
|
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY
|
|
Q2
|
Artículo en revista científica
|
Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects
|
Jardínez C.
|
2016
|
10.1007/s00894-016-3159-x
|
Journal of Molecular Modeling
|
|
Q2
|
Article
|
A PW91-like exchange with a simple analytical form
|
Pacheco-Kato, Juan C.
|
2016
|
10.1016/j.cplett.2016.03.028
|
CHEMICAL PHYSICS LETTERS
|
|
Q2
|
Artículo en revista científica
|
Temperature effects in static and dynamic polarizabilities from distinct generalized gradient approximation exchange-correlation functionals
|
Carmona-Espíndola J.
|
2016
|
10.1016/j.cplett.2016.10.014
|
Chemical Physics Letters
|
|
Q2
|
Article
|
Spectroscopic and Theoretical Study of Cu-I Binding to His111 in the Human Prion Protein Fragment 106-115
|
Arcos-Lopez, Trinidad
|
2016
|
10.1021/acs.inorgchem.5b02794
|
INORGANIC CHEMISTRY
|
|
Q1
|
Article
|
Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
|
Carmona-Espindola, Javier
|
2015
|
10.1063/1.4906606
|
JOURNAL OF CHEMICAL PHYSICS
|
|
Q2
|