DdcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field
- 2020
- Journal of Chemical Physics
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.
25 results at Journal of Chemical Physics
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
- 2020
- Journal of Chemical Physics
CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations
- 2020
- Journal of Chemical Physics
Fundamental understanding of chemical processes in extreme ultraviolet resist materials
- 2018
- Journal of Chemical Physics
Characterizing fluorocarbon assisted atomic layer etching of Si using cyclic Ar/C4F8 and Ar/CHF3 plasma
- 2016
- Journal of Chemical Physics
Density-functional theory computer simulations of CZTS0.25Se0.75 alloy phase diagrams
- 2016
- Journal of Chemical Physics
Ag2ZnSn(S,Se)4: A highly promising absorber for thin film photovoltaics
- 2016
- Journal of Chemical Physics
Quantum computation of dominant products in lithium-sulfur batteries
- 2021
- Journal of Chemical Physics
Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems
- 2021
- Journal of Chemical Physics
Recent developments in the P y SCF program package
- 2020
- Journal of Chemical Physics