Improved empirical force field for multicomponent oxide glasses and crystals

Conformation of non-aromatic ring compounds - 89 The conformation of 3-(2,6-dichlorophenyl)glutaric anhydride studied by dynamic proton magnetic resonance and empirical force field calculations

Recueil des Travaux Chimiques des Pays-Bas ◽

10.1002/recl.19740931202 ◽

2010 ◽

Vol 93 (12) ◽

pp. 307-311 ◽

Cited By ~ 7

Author(s):

F. J. Koer ◽

D. H. Faber ◽

C. Altona

Keyword(s):

Magnetic Resonance ◽

Force Field ◽

Aromatic Ring ◽

Proton Magnetic Resonance ◽

Glutaric Anhydride ◽

Ring Compounds ◽

Empirical Force Field ◽

ChemInform Abstract: EMPIRICAL FORCE FIELD CALCULATIONS FOR BRIDGED ANNULENES

Chemischer Informationsdienst ◽

10.1002/chin.198129078 ◽

1981 ◽

Vol 12 (29) ◽

Author(s):

G. FAVINI ◽

M. SIMONETTA ◽

M. SOTTOCORNOLA ◽

R. TODESCHINI

Keyword(s):

Force Field ◽

Empirical Force Field ◽

Empirical force field calculations on sandalwood odor molecules

European Journal of Medicinal Chemistry ◽

10.1016/0223-5234(87)90040-7 ◽

1987 ◽

Vol 22 (5) ◽

pp. 479-480 ◽

Cited By ~ 5

Author(s):

Anton Beyer ◽

Peter Wolschann ◽

Armin Becker ◽

Gerhard Buchbauer ◽

Karin Mraz

Keyword(s):

Force Field ◽

Empirical Force Field ◽

Computational studies on carbohydrates: solvation studies on maltose and cyclomaltooligosaccharides (cyclodextrins) using a DFT/ab initio-derived empirical force field, AMB99C

Carbohydrate Research ◽

10.1016/s0008-6215(00)00043-4 ◽

2000 ◽

Vol 326 (3) ◽

pp. 210-226 ◽

Cited By ~ 55

Author(s):

Frank.A. Momany ◽

J.L. Willett

Keyword(s):

Force Field ◽

Ab Initio ◽

Computational Studies ◽

ChemInform Abstract: CONFORMATIONAL STUDIES ON HUMULENE BY MEANS OF EMPIRICAL FORCE FIELD CALCULATIONS. ROLE OF STABLE CONFORMERS OF HUMULENE IN BIOSYNTHETIC AND CHEMICAL REACTIONS

Chemischer Informationsdienst ◽

10.1002/chin.198030085 ◽

1980 ◽

Vol 11 (30) ◽

Author(s):

H. SHIRAHAMA ◽

E. OSAWA ◽

T. MATSUMOTO

Keyword(s):

Force Field ◽

Chemical Reactions ◽

Conformational Studies ◽

Empirical Force Field ◽

Erratum: “Development of boron oxide potentials for computer simulations of multicomponent oxide glasses” [J. Am. Ceram. Soc. 102 [5] 2482‐2505 (2019)]

Journal of the American Ceramic Society ◽

10.1111/jace.16897 ◽

2019 ◽

Vol 103 (4) ◽

pp. 2933-2933

Author(s):

Lu Deng ◽

Jincheng Du

Keyword(s):

Computer Simulations ◽

Boron Oxide ◽

Oxide Glasses ◽

Multicomponent Oxide

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator

Journal of Computational Chemistry ◽

10.1002/jcc.21183 ◽

2009 ◽

Vol 30 (12) ◽

pp. 1821-1838 ◽

Cited By ~ 57

Author(s):

Pedro E. M. Lopes ◽

Guillaume Lamoureux ◽

Alexander D. Mackerell

Keyword(s):

Force Field ◽

Heteroaromatic Compounds ◽

Diels-alder reactions of tropylium ion. An empirical force field study

Tetrahedron Letters ◽

10.1016/0040-4039(90)80199-v ◽

1990 ◽

Vol 31 (16) ◽

pp. 2255-2258

Author(s):

George B. Clemans ◽

R.G. Jacoby ◽

M.S. Metzger

Keyword(s):

Force Field ◽

Field Study ◽

Diels Alder ◽

C13 – a new empirical force field to characterize the mechanical behavior of carbyne chains

Physical Chemistry Chemical Physics ◽

10.1039/c9cp03867a ◽

2020 ◽

Vol 22 (2) ◽

pp. 758-771 ◽

Cited By ~ 2

Author(s):

Bruno Faria ◽

Carlos E. S. Bernardes ◽

Nuno Silvestre ◽

José N. Canongia Lopes

Keyword(s):

Mechanical Properties ◽

Force Field ◽

Mechanical Behavior ◽

Empirical Potential ◽

Bond Alternation ◽

The C13 empirical potential is developed for accurate modeling of mechanical properties of carbyne specifically taking in account bond alternation.

ChemInform Abstract: EMPIRICAL FORCE-FIELD CALCULATIONS OF STRAIN-ENERGY CONTRIBUTIONS TO THE THERMODYNAMICS OF COMPLEX FORMATION. PART 1. THE DIFFERENCE IN STABILITY BETWEEN COMPLEXES CONTAINING FIVE- AND SIX-MEMBERED CHELATE RINGS

Chemischer Informationsdienst ◽

10.1002/chin.197904070 ◽

1979 ◽

Vol 10 (4) ◽

Author(s):

G. J. MCDOUGALL ◽

R. D. HANCOCK ◽

J. C. A. BOEYENS

Keyword(s):

Complex Formation ◽

Force Field ◽

Strain Energy ◽

Thermodynamics Of Complex Formation ◽

Empirical Force Field ◽

The Difference ◽

Empirical Force Field Calculations ◽

Chelate Rings