Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H2-N2
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2018.10.016
Abstract: Abstract The ab initio intermolecular pair potentials of dimer H2-N2 were calculated from all constructed orientations, using the level of the theory CCSD(T) and basis sets aug-cc-pVmZ (m = 2, 3, 4, 23, 24, 34). The complete… read more here.
Keywords: basis sets; intermolecular potential; second virial; cross second ... See more keywords
Intermolecular potential parameters for transport property modeling of energetic organic molecules
Sign Up to like & getrecommendations! Published in 2019 at "Combustion and Flame"
DOI: 10.1016/j.combustflame.2018.11.026
Abstract: Abstract Transport properties such as coefficients of diffusion, viscosities and thermal conductivities of chemical species are required for combustion modeling of energetic materials. These can be obtained from intermolecular potential energy surfaces. Hence, we present… read more here.
Keywords: modeling energetic; intermolecular potential; energetic organic; organic molecules ... See more keywords
MLRNet: Combining the Physics-Motivated Potential Models with Neural Networks for Intermolecular Potential Energy Surface Construction.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01049
Abstract: A physics-based machine learning model called MLRNet has been developed to construct the high-accuracy two-body intermolecular potential energy surface (IPES). The outputs of the neural network are integrated into the physically realistic Morse/long-range (MLR) function,… read more here.
Keywords: physics; potential energy; intermolecular potential; mlrnet ... See more keywords
Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N2-NO
Sign Up to like & getrecommendations! Published in 2020 at "ACS Omega"
DOI: 10.1021/acsomega.0c01540
Abstract: Ab initio intermolecular potential energy surfaces (PES) of N2-NO have been constructed at the level of theory CCSD(T) with the augmented correlation-consistent basis sets aug-cc-pVmZ (with m = 2, 3, 4). The nitrogen in the… read more here.
Keywords: potential energy; initio; initio intermolecular; energy surfaces ... See more keywords