Conformational analysis of (hetero)aryl-palladium(II)-enolate isomers using molecular mechanics and density functional theory

10.1021/scimeetings.0c04222 ◽

2020 ◽

Author(s):

Abdurrahman Atesin

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Molecular Mechanics ◽

Density Functional ◽

Functional Theory

Download Full-text

Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions

The Journal of Physical Chemistry B ◽

10.1021/jp402719k ◽

2013 ◽

Vol 117 (27) ◽

pp. 8075-8084 ◽

Cited By ~ 41

Author(s):

Nusret Duygu Yilmazer ◽

Martin Korth

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Quantum Mechanical ◽

Functional Theory ◽

Protein Ligand Interactions ◽

Ligand Interactions ◽

Semi Empirical

Download Full-text

Modeling the Adsorption of Small Molecules at Coordinatively Unsaturated Metal Sites: Density Functional Theory and Molecular Mechanics Approaches

Metal-Organic Frameworks ◽

10.1201/b18039-4 ◽

2015 ◽

pp. 113-174

Author(s):

Michael Fischer ◽

Michael Fröba

Keyword(s):

Density Functional Theory ◽

Small Molecules ◽

Molecular Mechanics ◽

Density Functional ◽

Functional Theory ◽

Unsaturated Metal Sites

Download Full-text

Conformational Analysis of 2-halo-1,3,2-dioxaphosphinanes: A Density Functional Theory (DFT) Investigation

Chemical Methodologies ◽

10.33945/sami/chemm.2020.2.6 ◽

2020 ◽

Vol 4 (2) ◽

pp. 161-171

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Density Functional ◽

Functional Theory

Download Full-text

Mechanistic Aspects of Ethylene Polymerization by Iron(II)−Bisimine Pyridine Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study

Journal of the American Chemical Society ◽

10.1021/ja984385l ◽

1999 ◽

Vol 121 (27) ◽

pp. 6479-6487 ◽

Cited By ~ 94

Author(s):

Liqun Deng ◽

Peter Margl ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Ethylene Polymerization ◽

Density Functional ◽

Functional Theory

Download Full-text

Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.077 ◽

2014 ◽

Vol 122 ◽

pp. 375-386 ◽

Cited By ~ 6

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

Jayakumary Isac

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Functional Theory

Download Full-text

Conformational Analysis of Molecules: Combined Vibrational Spectroscopy and Density Functional Theory Study

Applications of Molecular Spectroscopy to Current Research in the Chemical and Biological Sciences ◽

10.5772/64452 ◽

2016 ◽

Author(s):

Partha P. Kundu ◽

Chandrabhas Narayana

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Vibrational Spectroscopy ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

A combined density functional theory/molecular mechanics formalism and its application to small water clusters

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09453-7 ◽

1997 ◽

Vol 412 (1-2) ◽

pp. 121-133 ◽

Cited By ~ 17

Author(s):

X.P Long ◽

J.B Nicholas ◽

M.F Guest ◽

R.L Ornstein

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Water Clusters ◽

Functional Theory ◽

Small Water

Download Full-text

Conformational Analysis of 5,4′-Dihydroxy-7,5′,3′-trimethoxyisoflavone in Solution Using 1H NMR: A Density Functional Theory Approach

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c02996 ◽

2020 ◽

Vol 124 (25) ◽

pp. 5182-5193 ◽

Cited By ~ 1

Author(s):

Isabel S. Hernandes ◽

Haroldo C. Da Silva ◽

Hélio F. Dos Santos ◽

Wagner B. De Almeida

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

1H Nmr ◽

Density Functional ◽

Theory Approach ◽

Functional Theory

Download Full-text

Characterization of Nucleation Sites in Nitrogen Doped Czochralski Silicon by Density Functional Theory and Molecular Mechanics

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.95-96.99 ◽

2003 ◽

Vol 95-96 ◽

pp. 99-104 ◽

Cited By ~ 6

Author(s):

F. Sahtout Karoui ◽

A. Karoui ◽

George A. Rozgonyi ◽

M. Hourai ◽

Koji Sueoka

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Functional Theory ◽

Nitrogen Doped ◽

Czochralski Silicon ◽

Nucleation Sites

Download Full-text