output
19942026
most citedParallel Tempering Algorithm for Conformational Studies of Biological Molecules

1k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2016 · physics.chem-phShow all

3 papers · 2 filters

physics.chem-ph2016★ 28 cited

Hyperfine coupling constants from internally contracted multireference perturbation theory

Toru Shiozaki, Takeshi Yanai

We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal c…

physics.chem-ph2016★ 5 cited

A screened automated structural search with semiempirical methods

Yukihiro Ota, Sergi Ruiz-Barragan, Masahiko Machida +1

We developed an interface program between a program suite for an automated search of chemical reaction pathways, GRRM, and a program package of semiempirical methods, MOPAC. A two-…

physics.chem-ph2016★ 22 cited

On the hierarchical parallelization of ab initio simulations

Sergi Ruiz-Barragan, Kazuya Ishimura, Motoyuki Shiga

A hierarchical parallelization has been implemented in a new unified code PIMD-SMASH for ab initio simulation where the replicas and the Born-Oppenheimer forces are parallelized. I…