Quantum chemical analysis of the energy of proton transfer from phenol and chlorophenols to H2O in the gas phase and in aqueous solution

Quantum Chemical Analysis ofpara-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution

Journal of the American Chemical Society ◽

10.1021/ja982542a ◽

1998 ◽

Vol 120 (45) ◽

pp. 11778-11783 ◽

Cited By ~ 29

Author(s):

Michael B. Sullivan ◽

Kenneth Brown ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Aqueous Solution ◽

Electronic Structure ◽

Chemical Analysis ◽

Gas Phase ◽

Quantum Chemical ◽

Substitution Effects ◽

ChemInform Abstract: Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions (I) in the Gas Phase and Aqueous Solution

ChemInform ◽

10.1002/chin.199915026 ◽

2010 ◽

Vol 30 (15) ◽

pp. no-no

Author(s):

Michael B. Sullivan ◽

Kenneth Brown ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Aqueous Solution ◽

Electronic Structure ◽

Chemical Analysis ◽

Gas Phase ◽

Quantum Chemical ◽

Substitution Effects ◽

Quantum Chemical Analysis ofpara-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution [J. Am. Chem. Soc.1998,120, 11778−11783].

Journal of the American Chemical Society ◽

10.1021/ja9955363 ◽

1999 ◽

Vol 121 (47) ◽

pp. 11026-11026

Author(s):

Michael B. Sullivan ◽

Kenneth Brown ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Aqueous Solution ◽

Electronic Structure ◽

Chemical Analysis ◽

Gas Phase ◽

Quantum Chemical ◽

Substitution Effects ◽

Quantum chemical analysis of ATP, GTP and related compounds in gas phase

Journal of the Iranian Chemical Society ◽

10.1007/bf03245859 ◽

2010 ◽

Vol 7 (1) ◽

pp. 51-58 ◽

Cited By ~ 7

Author(s):

A. H. Pakiari ◽

M. Farrokhnia ◽

A. Moradshahi

Keyword(s):

Chemical Analysis ◽

Gas Phase ◽

Quantum Chemical ◽

Related Compounds

N-isopropenylazoles: III. Quantum-chemical analysis of the reaction of azoles with allene and propyne in the gas phase

Russian Journal of Organic Chemistry ◽

10.1134/s1070428006070190 ◽

2006 ◽

Vol 42 (7) ◽

pp. 1039-1044 ◽

Cited By ~ 2

Author(s):

V. A. Shagun ◽

O. A. Tarasova ◽

B. A. Trofimov

Keyword(s):

Chemical Analysis ◽

Gas Phase ◽

Quantum Chemical ◽

8th International Symposium on Nonequilibrium Processes, Plasma, Combustion, and Atmospheric Phenomena held Том. Volum 1. Kinetics and plasma ◽

QUANTUM CHEMICAL ANALYSIS OF STRUCTURE AND PROPERTIES OF (ALB2)N AND (MGB2)N CLUSTERS

10.30826/nepcap2018-1-24 ◽

2018 ◽

Author(s):

B. I. LOUKHOVITSKI ◽

◽

A. S. SHARIPOV ◽

Keyword(s):

Chemical Analysis ◽

Quantum Chemical ◽

Structure And Properties ◽

Quantum Chemical Analysis of the Unfolding of a Penta-alanyl 310-Helix Initiated by HO•, HO2•and O2–•

The Journal of Physical Chemistry B ◽

10.1021/jp202345p ◽

2011 ◽

Vol 115 (24) ◽

pp. 8014-8023 ◽

Cited By ~ 17

Author(s):

Michael C. Owen ◽

Bela Viskolcz ◽

Imre G. Csizmadia

Keyword(s):

Chemical Analysis ◽

Quantum Chemical ◽

310 Helix

Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidase

International Journal of Quantum Chemistry ◽

10.1002/qua.1335 ◽

2001 ◽

Vol 84 (2) ◽

pp. 302-310 ◽

Cited By ~ 6

Author(s):

J. Grembecka ◽

W. A. Sokalski ◽

P. Kafarski

Keyword(s):

Chemical Analysis ◽

Transition State ◽

Quantum Chemical ◽

Leucine Aminopeptidase ◽

Transition State Analogs

A First-Principles Quantum Chemical Analysis of the Factors Controlling Ruffling Deformations of Porphyrins: Insights from the Molecular Structures and Potential Energy Surfaces of Silicon, Phosphorus, Germanium, and Arsenic Porphyrins and of a Peroxidase Compound I Model

Journal of the American Chemical Society ◽

10.1021/ja992457i ◽

1999 ◽

Vol 121 (51) ◽

pp. 12154-12160 ◽

Cited By ~ 45

Author(s):

Torgil Vangberg ◽

Abhik Ghosh

Keyword(s):

Chemical Analysis ◽

Potential Energy ◽

First Principles ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Molecular Structures ◽

Compound I ◽

Energy Surfaces

Structure determination and quantum chemical analysis of chalcone derivatives

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.11.048 ◽

2019 ◽

Vol 1179 ◽

pp. 568-575 ◽

Cited By ~ 6

Author(s):

G. Maragatham ◽

S. Selvarani ◽

P. Rajakumar ◽

S. Lakshmi

Keyword(s):

Chemical Analysis ◽

Structure Determination ◽

Quantum Chemical ◽

Chalcone Derivatives