Combining quantum wavepacketab initiomolecular dynamics with QM/MM and QM/QM techniques: Implementation blendingONIOMand empirical valence bond theory-Reference-Cited by-同舟云学术

Combining quantum wavepacketab initiomolecular dynamics with QM/MM and QM/QM techniques: Implementation blendingONIOMand empirical valence bond theory

Published:2008-08-07 Issue:5 Volume:129 Page:054109
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Sumner Isaiah,Iyengar Srinivasan S.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.2956496

Reference133 articles.

1. Quantum wave packet ab initio molecular dynamics: An approach to study quantum dynamics in large systems

2. Ab initio dynamics with wave-packets and density matrices

3. Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique

4. Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects

5. Hydrogen Tunneling in an Enzyme Active Site: A Quantum Wavepacket Dynamical Perspective

Cited by 28 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular Dynamics;The Journal of Physical Chemistry A;2024-07-01

2. Fundamentals of freeze desalination: Critical review of ion inclusion and rejection studies from molecular dynamics perspective;Desalination;2024-03

3. Conical Intersection in Chemiluminescence of Cyclic Peroxides;The Journal of Physical Chemistry Letters;2022-11-10

4. Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential;The Journal of Physical Chemistry A;2021-12-13

5. Embedded, graph‐theoretically defined many‐body approximations for wavefunction‐in‐DFT and DFT‐in‐DFT : Applications to gas‐ and condensed‐phase ab initio molecular dynamics, and potential surfaces for quantum nuclear effects;International Journal of Quantum Chemistry;2020-05-26