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1-5 of 5 results for ab initio force field

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Free accessResearch articleFirst published February, 2016

Predicting the adsorption of n -perfluorohexane ( n -C 6 F 14 ) on BAM-P109 activated carbon using an ab initio force field

Fenglei Cao, Zhifeng Jing, Huai Sun

Adsorption Science & Technology

Restricted accessResearch articleFirst published May 18, 2019

Anharmonic force fields and spectroscopic constants of H 2 AsO: An ab initio study

Qiushuang Xu, Meishan Wang, Gaoshang Li [...]

Main Group Chemistry

Restricted accessResearch articleFirst published June, 1990

Quantum Chemical Molecular Models for Fluorinated Polymers: Visualization of Structures and Vibrational Motions

David A. Dixon, William B. Farnham, Patrick J. Capobianco

The International Journal of High Performance Computing Applications

Restricted accessResearch articleFirst published March, 1994

Relative Energies and Structural Features of Small Amines and Their Ammonium Analogs: Results From 6-31G* Optimizations and an Mm2 Ammonium Force Field

Salvatore Profeta, Rayomand J. Unwalla, Daniel J. Russell

The International Journal of High Performance Computing Applications

Restricted accessResearch articleFirst published 2026

Defining a quantitative metric for sulfenamide–sulfur interaction in rubber compounds

Helson Moreira da Costa, Valéria Dutra Ramos

Journal of Elastomers & Plastics

Search results

Articles (5)

Journals (0)

1-5 of 5 results for ab initio force field

Sort by:

Relevance

Select all

Sort by:

Relevance

Free accessResearch articleFirst published February, 2016

Predicting the adsorption of n -perfluorohexane ( n -C 6 F 14 ) on BAM-P109 activated carbon using an ab initio force field

Fenglei Cao, Zhifeng Jing, Huai Sun

Adsorption Science & Technology

Restricted accessResearch articleFirst published May 18, 2019

Anharmonic force fields and spectroscopic constants of H 2 AsO: An ab initio study

Qiushuang Xu, Meishan Wang, Gaoshang Li [...]

Main Group Chemistry

Restricted accessResearch articleFirst published June, 1990

Quantum Chemical Molecular Models for Fluorinated Polymers: Visualization of Structures and Vibrational Motions

David A. Dixon, William B. Farnham, Patrick J. Capobianco

The International Journal of High Performance Computing Applications

Restricted accessResearch articleFirst published March, 1994

Relative Energies and Structural Features of Small Amines and Their Ammonium Analogs: Results From 6-31G* Optimizations and an Mm2 Ammonium Force Field

Salvatore Profeta, Rayomand J. Unwalla, Daniel J. Russell

The International Journal of High Performance Computing Applications

Restricted accessResearch articleFirst published 2026

Defining a quantitative metric for sulfenamide–sulfur interaction in rubber compounds

Helson Moreira da Costa, Valéria Dutra Ramos

Journal of Elastomers & Plastics