Publications

This is our catalog of recent publications authored by IBM researchers, in collaboration with the global research community. We’re currently adding our back catalog of more than 110,000 publications. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.

Featured collections

Popular topics

Year

26 results at Journal of Chemical Physics

DdcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field
- - Xiaohua Zhang
  - Shiv Sundram
  - et al.
- 2020
- Journal of Chemical Physics
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
- - Kousuke Nakano
  - Claudio Attaccalite
  - et al.
- 2020
- Journal of Chemical Physics
CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations
- - Thomas D. Kühne
  - Marcella Iannuzzi
  - et al.
- 2020
- Journal of Chemical Physics
Fundamental understanding of chemical processes in extreme ultraviolet resist materials
- - Oleg Kostko
  - Bo Xu
  - et al.
- 2018
- Journal of Chemical Physics
Characterizing fluorocarbon assisted atomic layer etching of Si using cyclic Ar/C₄F₈ and Ar/CHF₃ plasma
- - Dominik Metzler
  - Chen Li
  - et al.
- 2016
- Journal of Chemical Physics
Density-functional theory computer simulations of CZTS_0.25Se_0.75 alloy phase diagrams
- - Evgueni Chagarov
  - Kasra Sardashti
  - et al.
- 2016
- Journal of Chemical Physics
Ag₂ZnSn(S,Se)₄: A highly promising absorber for thin film photovoltaics
- - Evgueni Chagarov
  - Kasra Sardashti
  - et al.
- 2016
- Journal of Chemical Physics
A Quantum Computing Implementation of Nuclear-Electronic Orbital (NEO) Theory: Toward an Exact pre-Born-Oppenheimer Formulation of Molecular Quantum Systems
- - Arseny Kovyrshin
  - Marten Skogh
  - et al.
- 2023
- Journal of Chemical Physics
Quantum computation of dominant products in lithium-sulfur batteries
- - Julia E. Rice
  - Tanvi P. Gujarati
  - et al.
- 2021
- Journal of Chemical Physics
Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems
- - Max Rossmannek
  - Panagiotis Kl. Barkoutsos
  - et al.
- 2021
- Journal of Chemical Physics