Solvent effects on isomerization equilibria: An energetic analysis in the framework of density functional theory

Francesco Lelj; Carlo Adamo

doi:10.1007/bf01114987

Solvent effects on isomerization equilibria: An energetic analysis in the framework of density functional theory

Theoretica Chimica Acta ◽

10.1007/bf01114987 ◽

1995 ◽

Vol 91 (3-4) ◽

pp. 199-214 ◽

Cited By ~ 3

Author(s):

Francesco Lelj ◽

Carlo Adamo

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Functional Theory ◽

Energetic Analysis

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Solvent effects on isomerization equilibria: an energetic analysis in the framework of density functional theory

Theoretica Chimica Acta ◽

10.1007/s002140050099 ◽

1995 ◽

Vol 91 (3) ◽

pp. 199

Author(s):

Francesco Lelj ◽

Carlo Adamo

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Functional Theory ◽

Energetic Analysis

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Solvent Effects on Molecular Structure, Vibrational Frequencies, and NLO Properties of N-(2,3-Dichlorophenyl)-2-Nitrobenzene–Sulfonamide: a Density Functional Theory Study

Brazilian Journal of Physics ◽

10.1007/s13538-016-0419-2 ◽

2016 ◽

Vol 46 (4) ◽

pp. 371-383 ◽

Cited By ~ 5

Author(s):

Nadia Benhalima ◽

Nourdine Boukabcha ◽

Ömer Tamer ◽

Abdelkader Chouaih ◽

Davut Avcı ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Vibrational Frequencies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nlo Properties

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A density functional theory study of the conformational properties of 1,2-ethanediamine: protonation and solvent effects

Theoretical Chemistry Accounts ◽

10.1007/s002140000177 ◽

2000 ◽

Vol 105 (1) ◽

pp. 39-45 ◽

Cited By ~ 6

Author(s):

David De Corte ◽

Carl-Wilhelm Schläpfer ◽

Claude Daul

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Conformational Properties

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Combined IR/NIR and Density Functional Theory Calculations Analysis of the Solvent Effects on Frequencies and Intensities of the Fundamental and Overtones of the C═O Stretching Vibrations of Acetone and 2-Hexanone

The Journal of Physical Chemistry A ◽

10.1021/jp411855b ◽

2014 ◽

Vol 118 (14) ◽

pp. 2576-2583 ◽

Cited By ~ 28

Author(s):

Yujing Chen ◽

Yusuke Morisawa ◽

Yoshisuke Futami ◽

Mirosław A. Czarnecki ◽

Hai-Shui Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Stretching Vibrations

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Electronic structure and molecular properties of [Re6−x Os x Se8Cl6](4−x)− (x = 0–3) clusters: A study based on time-dependent density functional theory including spin-orbit and solvent effects

Journal of Structural Chemistry ◽

10.1134/s0022476614020267 ◽

2014 ◽

Vol 55 (2) ◽

pp. 363-367 ◽

Cited By ~ 1

Author(s):

L. Alvarado-Soto ◽

Ramirez-Tagle

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Solvent Effects ◽

Density Functional ◽

Molecular Properties ◽

Time Dependent ◽

Spin Orbit ◽

Functional Theory ◽

Dependent Density

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Solvent Effects on195Pt and205Tl NMR Chemical Shifts of the Complexes[(NC)5PtTl(CN)n]n− (n=0–3), and[(NC)5PtTlPt(CN)5]3− Studied by Relativistic Density Functional Theory

Chemistry - A European Journal ◽

10.1002/chem.200305513 ◽

2004 ◽

Vol 10 (10) ◽

pp. 2581-2589 ◽

Cited By ~ 32

Author(s):

Jochen Autschbach ◽

Boris Le Guennic

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Chemical Shifts ◽

Functional Theory ◽

Nmr Chemical Shifts

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Ligand and Solvent Effects on the Structural and Optical Properties of Au13L8 3+ Clusters: a Density Functional Theory Study

Journal of the Brazilian Chemical Society ◽

10.21577/0103-5053.20190041 ◽

2019 ◽

Author(s):

Edna Machado ◽

Nailton Rodrigues ◽

Marcus Prado ◽

José Dutra ◽

Nivan da Costa ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Study ◽

Structural And Optical Properties ◽

Functional Theory

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Solvent Effects on the SN2 Reaction: Application of the Density Functional Theory-Based Effective Fragment Potential Method

The Journal of Physical Chemistry A ◽

10.1021/jp040665d ◽

2005 ◽

Vol 109 (8) ◽

pp. 1629-1636 ◽

Cited By ~ 45

Author(s):

Ivana Adamovic ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Potential Method ◽

Functional Theory ◽

Effective Fragment Potential ◽

Sn2 Reaction ◽

The Density Functional Theory

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Conformations of Benzene- and Dibenzo[a,l]pyrene Diol Epoxides Studied by Density Functional Theory: Ground States, Transition States, Dynamics, and Solvent Effects

Chemical Research in Toxicology ◽

10.1021/tx034017h ◽

2003 ◽

Vol 16 (5) ◽

pp. 590-597 ◽

Cited By ~ 4

Author(s):

Kyung-Bin Cho ◽

Kristian Dreij ◽

Bengt Jernström ◽

Astrid Gräslund

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Transition States ◽

Ground States ◽

Functional Theory ◽

Diol Epoxides

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Solvent effects for CO and H2 adsorption on Cu2O (111) surface: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2009.10.067 ◽

2010 ◽

Vol 256 (8) ◽

pp. 2357-2362 ◽

Cited By ~ 38

Author(s):

Zhijun Zuo ◽

Wei Huang ◽

Peide Han ◽

Zhihong Li

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

H2 Adsorption

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