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J

Jesús Sánchez-Márquez

universidad de cadiz

H指数:12

被引数:643

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Unraveling unusual torquoselectivity in ring-opening electrocyclic reactions: a DFT perspective

解析开环电环化反应中反常的扭向选择性：一种密度泛函理论视角

Phys. Chem. Chem. Phys.

IF0

2025-12-100

PRE

Exploring novel aromatase cytochrome P450-binding ligands: Molecular docking and QSAR study of phorbol esters as aromatase inhibitors

探索新型芳构酶细胞色素P450结合配体：佛波酯作为芳构酶抑制剂的分子对接与QSAR研究

European Journal of Medicinal Chemistry

IF5.9

2025-12-060

OAAI

STEM Educational Guide for Integrating Mathematical and Statistical Concepts in Uncertainty Propagation Calculation

STEM教育指南：在不确定性传播计算中整合数学与统计概念的指南

RESEARCH IN SCIENCE EDUCATION

IF2.3

2025-09-010

PRE

Mechanistic insights on the Lewis acid-catalyzed three-component cationic Povarov reaction: synthesis of N-propargyl 1,2,3,4-tetrahydroquinolines

机理研究：Lewis酸催化的三组分阳离子Povarov反应：N-炔丙基-1,2,3,4-四氢喹啉的合成

IF4.6

2025-01-011

OA

Unexpected discovery: A new 3,3′-bipyrazolo[3,4-b]pyridine scaffold and its comprehensive analysis

IF3.6

2024-06-010

OAAI

Single crystal structure, thermal stability and theoretical studies of ethyl 4-(4-(dimethylamino)phenyl)-3,6-dimethyl-1-phenyl-1 H-pyrazolo[3,4-b ]pyridine-5-carboxylate

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2022-07-011

PRE

Property-oriented basis sets for computation of atomization energies

用于计算雾化能量的面向属性的基础集

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2021-08-260

PRE

New insights about electronic mechanism of electrocyclic reactions: theoretical study about stereoselectivity in cyclobutenes

IF3.6

2021-04-015

OAAI

CuO-containing oil-based nanofluids for concentrating solar power: An experimental and computational integrated insight

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2021-03-019

PREAI

Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone

IF3.4

2020-12-016

OAAI

Discerning the thermal cyclotrimerizations of fluoro- and chloroacetylenes through ELF, NBO descriptors and QTAIM analysis: pseudodiradical character

IF3.6

2020-07-016

OAAI

Software to obtain spatially localized functions from different radial functions

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2020-01-021

PREAI

Synthesis of Pyrazolo-Fused 4-Azafluorenones in an Ionic Liquid. Mechanistic Insights by Joint Studies Using DFT Analysis and Mass Spectrometry

IF4

2019-09-298

OAAI

Interface-inspired formulation and molecular-level perspectives on heat conduction and energy storage of nanofluids

SCIENTIFIC REPORTS

IF3.9

2019-05-2021

OAAI

A screening DFT study of the para-substituent effect on local hyper-softness in bis(phenoxy-imine) titanium complexes to get insights about their catalytic activity in ethylene polymerization

MOLECULAR CATALYSIS

IF4.9

2019-05-010

PREAI

Introducing new reactivity descriptors: Bond reactivity indices. Comparison of the new definitions and atomic reactivity indices

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2016-11-1715

PREAI