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Enrique M. Cabaleiro-Lago

universidade de santiago decompostela

H指数:28

被引数:2,449

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Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-03-221

PRE

The PM6-FGC Method: Improved Corrections for Amines and Amides

IF4.6

2022-03-032

OAAI

New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-08-237

OAAI

Rational Design of Efficient Environmental Sensors: Ring-Shaped Nanostructures Can Capture Quat Herbicides

IF4.3

2018-12-115

OAAI

On the Nature of σ-σ, σ-π, and π-π Stacking in Extended Systems

IF4.3

2018-08-1756

OAAI

Dissecting the Concave-Convex π-π Interaction in Corannulene and Sumanene Dimers: SAPT(DFT) Analysis and Performance of DFT Dispersion-Corrected Methods

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2017-10-2613

PREAI

Comment on Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746

CHEMICAL SCIENCE

IF7.4

2016-01-013

OAAI

Interaction Between Ions and Substituted Buckybowls: A Comprehensive Computational Study

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2014-05-2817

PREAI

Interaction of Aromatic Units of Amino Acids with Guanidinium Cation: The Interplay of π...π, X-H•••π, and M+ •••π Contacts

氨基酸的芳香族单元与胍阳离子的相互作用: π...π，x-h • • π 和M • π 接触的相互作用

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2014-04-2517

PREAI

Effect of microhydration on the guanidinium•••benzene interaction

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2011-12-0110

PREAI

Computational study of the interaction of indole-like molecules with water and hydrogen sulfide

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2011-10-0514

PREAI

Study of the interaction between water and hydrogen sulfide with polycyclic aromatic hydrocarbons

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2009-06-1734

OAAI

Characteristics of the interaction of azulene with water and hydrogen sulfide:: A computational study

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2008-08-2222

PREAI

Study of the interaction in clusters formed by phenol and CH3X (X=CN,F,Cl) molecules

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2008-05-228

PREAI

A density functional theory study on the electrocyclization of 1,2,4,6-heptatetraene analogues: Converting a pericyclic to a pseudopericyclic reaction

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2005-09-2624

PREAI

Theoretical characterization of structures and energies of benzene-(H2S)n and (H2S)n (n=1-4) clusters - art. no. 204315

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2005-05-2441

PREAI

Are electrocyclization reactions of (3Z)-1,3,5-hexatrienone and nitrogen derivatives pseudopericyclic? A DFT study

JOURNAL OF ORGANIC CHEMISTRY

IF3.6

2005-04-1936

PREAI

A DFT study of the Boulton-Katritzky rearrangement of (5R)-4-nitrosobenz[c]isoxazole and its anion: Pseudopericyclic reactions with aromatic transition states

JOURNAL OF ORGANIC CHEMISTRY

IF3.6

2004-09-2134

PREAI

DFT study of pericyclic and pseudopericyclic thermal cheletropic decarbonylations. Evaluation of magnetic properties

JOURNAL OF ORGANIC CHEMISTRY

IF3.6

2003-10-2342

PRE

Criteria for the elucidation of the pseudopericyclic character of the cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues: Magnetic properties and natural bond orbital analysis

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2003-04-0866

PREAI