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
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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