Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics | Zendy

Riccardo Conte | Zendy; Paul L. Houston | Zendy; Chen Qu | Zendy; Jeffrey Li | Zendy; Joel M. Bowman | Zendy

Open Access

Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics

Author(s) -

Riccardo Conte,

Paul L. Houston,

Chen Qu,

Jeffrey Li,

Joel M. Bowman

Publication year - 2020

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/5.0037175

Subject(s) - semiclassical physics , diffusion monte carlo , potential energy surface , zero point energy , saddle point , potential energy , ab initio , monte carlo method , stationary point , physics , statistical physics , quantum monte carlo , density functional theory , basis set , quantum mechanics , surface hopping , ab initio quantum chemistry methods , molecular dynamics , quantum , monte carlo molecular modeling , mathematics , molecule , mathematical analysis , geometry , statistics , markov chain monte carlo

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