Publications

129 results at Journal of Chemical Physics

On the increase of the melting temperature of water confined in one-dimensional nano-cavities
- - Flaviano Della Pia
  - Andrea Zen
  - et al.
- 2024
- Journal of Chemical Physics
Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods
- - Qiaohong Wang
  - Valay Agarawal
  - et al.
- 2024
- Journal of Chemical Physics
A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born-Oppenheimer formulation of molecular quantum systems
- - Arseny Kovyrshin
  - Mårten Skogh
  - et al.
- 2023
- Journal of Chemical Physics
Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow
- - Francesco Bosia
  - Peikun Zheng
  - 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
DdcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field
- - Xiaohua Zhang
  - Shiv Sundram
  - et al.
- 2020
- Journal of Chemical Physics
Recent developments in the P y SCF program package
- - Qiming Sun
  - Xing Zhang
  - 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