Theoretical characterization of gas–liquid chromatographic stationary phases with quantum chemical descriptors

Chemical Descriptors ◽

Theoretical Characterization ◽

Liquid Chromatographic

Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors

Journal of Molecular Modeling ◽

10.1007/s00894-020-04536-9 ◽

2020 ◽

Vol 26 (11) ◽

Author(s):

Igor Barden Grillo ◽

José Fernando Ruggiero Bachega ◽

Luis Fernando S. M. Timmers ◽

Rafael A. Caceres ◽

Osmar Norberto de Souza ◽

...

Keyword(s):

Mycobacterium Tuberculosis ◽

Quantum Chemical ◽

Dehydrogenase Reaction ◽

Chemical Descriptors ◽

Theoretical Characterization

Correlation between retention indices and quantum-chemical descriptors of ketones and aldehydes on stationary phases of different polarity

Analytica Chimica Acta ◽

10.1016/s0003-2670(00)01220-4 ◽

2001 ◽

Vol 428 (1) ◽

pp. 73-82 ◽

Cited By ~ 44

Author(s):

Tamás Körtvélyesi ◽

Miklós Görgényi ◽

Károly Héberger

Keyword(s):

Quantum Chemical ◽

Stationary Phases ◽

Retention Indices ◽

Quantum chemical characterization of Abraham solvation parameters for gas–liquid chromatographic stationary phases

Journal of Chromatography A ◽

10.1016/j.chroma.2009.09.074 ◽

2009 ◽

Vol 1216 (48) ◽

pp. 8535-8544 ◽

Cited By ~ 5

Author(s):

Eufrozina A. Hoffmann ◽

Robert Rajkó ◽

Zoltan A. Fekete ◽

Tamás Körtvélyesi

Keyword(s):

Quantum Chemical ◽

Stationary Phases ◽

Chemical Characterization ◽

Solvation Parameters ◽

Liquid Chromatographic

Retention indices and quantum-chemical descriptors of aromatic compounds on stationary phases with chemically bonded copper complexes

Journal of Chromatography A ◽

10.1016/j.chroma.2010.01.073 ◽

2010 ◽

Vol 1217 (12) ◽

pp. 1971-1976 ◽

Cited By ~ 7

Author(s):

I. Rykowska ◽

P. Bielecki ◽

W. Wasiak

Keyword(s):

Aromatic Compounds ◽

Quantum Chemical ◽

Copper Complexes ◽

Stationary Phases ◽

Retention Indices ◽

Reactivity of fullerenes. Quantum-chemical descriptors versus curvature

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)04068-4 ◽

1995 ◽

Vol 338 (1-3) ◽

pp. 293-301 ◽

Cited By ~ 21

Author(s):

K. Choho ◽

W. Langenaeker ◽

G. Van De Woude ◽

P. Geerlings

Keyword(s):

Quantum Chemical ◽

A theoretical study of radical scavenging antioxidant activity of 3-styrylchromone derivatives using DFT based on quantum chemical descriptors

Theoretical Chemistry Accounts ◽

10.1007/s00214-021-02754-9 ◽

2021 ◽

Vol 140 (5) ◽

Author(s):

Pei Huang ◽

Ling-Xia Jin ◽

Jiu-Fu Lu ◽

Yan-Hong Gao ◽

Shao-Bo Guo

Keyword(s):

Antioxidant Activity ◽

Quantum Chemical ◽

Theoretical Study ◽

Radical Scavenging ◽

QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods

Chemometrics and Intelligent Laboratory Systems ◽

10.1016/j.chemolab.2021.104266 ◽

2021 ◽

Vol 210 ◽

pp. 104266 ◽

Cited By ~ 1

Author(s):

Samir Chtita ◽

Assia Belhassan ◽

Mohamed Bakhouch ◽

Abdelali Idrissi Taourati ◽

Adnane Aouidate ◽

...

Keyword(s):

Protease Inhibitors ◽

Statistical Methods ◽

Quantum Chemical ◽

Qsar Study ◽

Main Protease ◽

Predicting the catalytic efficiency by quantum-chemical descriptors: Theoretical study of pincer metallic complexes involved in the catalytic Heck reaction

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2006.03.007 ◽

2006 ◽

Vol 691 (13) ◽

pp. 2978-2986 ◽

Cited By ~ 11

Author(s):

Carolina Tabares-Mendoza ◽

Patricia Guadarrama

Keyword(s):

Heck Reaction ◽

Quantum Chemical ◽

Theoretical Study ◽

Catalytic Efficiency ◽

Use of quantum-chemical descriptors to analyse reaction rate constants between organic chemicals and superoxide/hydroperoxyl (O2•−/HO2•)

Free Radical Research ◽

10.1080/10715762.2018.1529867 ◽

2018 ◽

Vol 52 (10) ◽

pp. 1118-1131 ◽

Cited By ~ 3

Author(s):

Tom M. Nolte ◽

Willie J. G. M. Peijnenburg

Keyword(s):

Rate Constants ◽

Quantum Chemical ◽

Reaction Rate ◽

Organic Chemicals ◽

Reaction Rate Constants ◽

Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids

PLoS ONE ◽

10.1371/journal.pone.0140154 ◽

2015 ◽

Vol 10 (10) ◽

pp. e0140154 ◽

Cited By ~ 3

Author(s):

Changho Jhin ◽

Keum Taek Hwang

Keyword(s):

Fuzzy Inference System ◽

Quantum Chemical ◽

Fuzzy Inference ◽

Radical Scavenging ◽

Inference System ◽

Neuro Fuzzy ◽