Potential Energy Hypersurfaces of Nucleotide Sugars:  Ab Initio Calculations, Force-Field Parametrization, and Exploration of the Flexibility

1999 ◽  
Vol 121 (23) ◽  
pp. 5535-5547 ◽  
Author(s):  
Pavla Petrová ◽  
Jaroslav Koča ◽  
Anne Imberty
Keyword(s):  
Potential Energy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nucleotide Sugars ◽  
Force Field Parametrization

Force Field Parametrization for Gadolinium Complexes Based on ab Initio Potential Energy Surface Calculations

2000 ◽  
Vol 104 (15) ◽  
pp. 3421-3429 ◽  
Author(s):  
Alessandra Villa ◽  
Ugo Cosentino ◽  
Demetrio Pitea ◽  
Giorgio Moro ◽  
Alessandro Maiocchi
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Force Field ◽  
Ab Initio ◽  
Energy Surface ◽  
Gadolinium Complexes ◽  
Force Field Parametrization

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

An analytical six‐dimensional potential energy surface for (HF)2 from ab initio calculations

1988 ◽  
Vol 89 (5) ◽  
pp. 3002-3007 ◽  
Author(s):  
P. R. Bunker ◽  
Manfred Kofranek ◽  
Hans Lischka ◽  
Alfred Karpfen
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Energy Surface

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

2001 ◽  
Vol 114 (2) ◽  
pp. 764 ◽  
Author(s):  
Garold Murdachaew ◽  
Alston J. Misquitta ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
Energy Surfaces
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