Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field

2001 ◽  
Vol 22 (13) ◽  
pp. 1340-1352 ◽  
Author(s):  
Melissa L. P. Price ◽  
Dennis Ostrovsky ◽  
William L. Jorgensen
Keyword(s):  
Force Field ◽  
Gas Phase ◽  
Liquid State ◽  
Nitro Compounds

scholarly journals Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

2019 ◽  
Author(s):  
Samuel Kantonen ◽  
Hari S. Muddana ◽  
Niel M. Henriksen ◽  
Lee-Ping Wang ◽  
Michael Gilson
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Gas Phase ◽  
Liquid State ◽  
Quantum Calculations ◽  
Minimal Basis ◽  
State Data ◽  
Lennard Jones ◽  
Mapping Parameters ◽  
General Force

We utilize a previously described Minimal Basis Iterative Stockholder (MBIS) method to carry out an atoms-in-molecules partitioning of electron densities. Information from these atomic densities is then mapped to Lennard-Jones parameters using a set of mapping parameters much smaller than the typical number of atom types in a force field. This approach is advantageous in two ways: it eliminates atom types by allowing each atom to have unique Lennard-Jones parameters, and it greatly reduces the number of parameters to be optimized. We show that this approach yields results comparable to those obtained with the typed GAFF force field, even when trained on a relatively small amount of experimental data.

scholarly journals Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

2019 ◽  
Author(s):  
Samuel Kantonen ◽  
Hari S. Muddana ◽  
Niel M. Henriksen ◽  
Lee-Ping Wang ◽  
Michael Gilson
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Gas Phase ◽  
Liquid State ◽  
Quantum Calculations ◽  
Minimal Basis ◽  
State Data ◽  
Lennard Jones ◽  
Mapping Parameters ◽  
General Force

We utilize a previously described Minimal Basis Iterative Stockholder (MBIS) method to carry out an atoms-in-molecules partitioning of electron densities. Information from these atomic densities is then mapped to Lennard-Jones parameters using a set of mapping parameters much smaller than the typical number of atom types in a force field. This approach is advantageous in two ways: it eliminates atom types by allowing each atom to have unique Lennard-Jones parameters, and it greatly reduces the number of parameters to be optimized. We show that this approach yields results comparable to those obtained with the typed GAFF force field, even when trained on a relatively small amount of experimental data.

scholarly journals Kinetically Trapped Liquid-State Conformers of a Sodiated Model Peptide Observed in the Gas Phase

2017 ◽  
Vol 121 (36) ◽  
pp. 6838-6844 ◽  
Author(s):  
Markus Schneider ◽  
Chiara Masellis ◽  
Thomas Rizzo ◽  
Carsten Baldauf
Keyword(s):  
Gas Phase ◽  
Liquid State ◽  
Model Peptide

The vibrational force field of diazirine from gas phase data and from ab initio calculations

1994 ◽  
Vol 320 ◽  
pp. 107-123 ◽  
Author(s):  
Brenda P. Winnewisser ◽  
Alberto Gambi ◽  
Manfred Winnewisser
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Phase Data

Perfluormethyl-Element-Liganden, XI Die Schwingungsspektren von (CF3)2EMn(CO)5 (E=P, As) / Perfluoromethyl Element Ligands, XI. Vibrational Spectra of (CF3)2EMn(CO)5 (E = P, As)

1975 ◽  
Vol 30 (7-8) ◽  
pp. 539-543 ◽  
Author(s):  
Reinhard Demuth ◽  
Joseph Grobe ◽  
Robert Rau
Keyword(s):  
Liquid Phase ◽  
Force Field ◽  
Gas Phase ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Ir And Raman Spectra ◽  
Normal Coordinate ◽  
Ir And Raman

The gas phase IR and liquid phase IR and Raman spectra of (CF3)2PMn(CO)5 and (CF3)2AsMn(CO)6 have been recorded. The spectra are assigned on the basis of a normal coordinate analysis using a transferred force field.

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