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
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129 results at 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
Recent developments in the P y SCF program package
- Qiming Sun
- Xing Zhang
- et al.
- 2020
- Journal of Chemical Physics
Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?
- Igor O. Sokolov
- Panagiotis Kl. Barkoutsos
- et al.
- 2020
- Journal of Chemical Physics
Different protonated states at the C-terminal of the amyloid- β peptide modulate the stability of S-shaped protofibril
- Xiuhua Yin
- Shengtang Liu
- et al.
- 2019
- Journal of Chemical Physics
Unravelling the contribution of local structures to the anomalies of water: The synergistic action of several factors
- Fausto Martelli
- 2019
- Journal of Chemical Physics
Exploring the binding mechanism between human profilin (PFN1) and polyproline-10 through binding mode screening
- Leili Zhang
- David R. Bell
- et al.
- 2019
- Journal of Chemical Physics