scholarly journals Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals

2016 ◽  
Vol 18 (44) ◽  
pp. 30313-30322 ◽  
Author(s):  
Ian J. Nessler ◽  
Jacob M. Litman ◽  
Michael J. Schnieders
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Molecular Crystals ◽  
Organic Crystals ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Field Approach ◽  
Organic Molecular Crystals ◽  
Engineering Sciences ◽  
Chemical Material

First principles prediction of the structure, thermodynamics and solubility of organic molecular crystals, which play a central role in chemical, material, pharmaceutical and engineering sciences, challenges both potential energy functions and sampling methodologies.

Intermolecular potential energy functions and Gruneisen Parameters of simple molecular crystals

1974 ◽  
Vol 26 (2) ◽  
pp. 284-287 ◽  
Author(s):  
V. Chandrasekharan ◽  
D. Farbre ◽  
M.M. Thiery ◽  
E. Uzan ◽  
M.C.A. Donkersloot ◽  
...  
Keyword(s):  
Potential Energy ◽  
Molecular Crystals ◽  
Intermolecular Potential ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Grüneisen Parameters ◽  
Gruneisen Parameters

Potential energy functions for the ground state surfaces of SO2 and S2O

1985 ◽  
Vol 56 (4) ◽  
pp. 839-851 ◽  
Author(s):  
J.N. Murrell ◽  
W. Craven ◽  
M. Vincent ◽  
Z.H. Zhu
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Functions ◽  
Potential Energy Functions

scholarly journals Reconstructing potential energy functions from simulated force-induced unbinding processes

1997 ◽  
Vol 73 (3) ◽  
pp. 1281-1287 ◽  
Author(s):  
M. Balsera ◽  
S. Stepaniants ◽  
S. Izrailev ◽  
Y. Oono ◽  
K. Schulten
Keyword(s):  
Potential Energy ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Simulated Force

Relationships Among Potential-Energy Functions

2004 ◽  
Vol 36 (2) ◽  
pp. 161-165 ◽  
Author(s):  
Francisco M. Fernández ◽  
Eduardo A. Castro
Keyword(s):  
Potential Energy ◽  
Energy Functions ◽  
Potential Energy Functions

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

Sign in / Sign up

Export Citation Format

Share Document