Ab initio Molecular Dynamics Simulations of Lanthanide Coordination Structures in Water and in Faujasite

被引：0

作者：

Shiery, Richard C. ^{[1
]}

机构：

[1] University of Nevada, Reno

来源：

ProQuest Dissertations and Theses Global | 2022年

关键词：

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Binding sites - Density functional theory - Distribution functions - Electronic structure - Free energy - Hydrophilicity - Ion exchange - Lanthanum - Metal ions - Positive ions - Reaction kinetics

引用

共 50 条

[31] Plasma degradation of water organic pollutants: Ab initio molecular dynamics simulations and experiments
Brault, Pascal
Bilea, Florin
Magureanu, Monica
Bradu, Corina
Aubry, Olivier
Rabat, Herve
Hong, Dunpin
PLASMA PROCESSES AND POLYMERS, 2023, 20 (11)
[32] Ground state structures and excited state dynamics of pyrrole-water complexes:: Ab initio excited state molecular dynamics simulations
Kumar, Anupriya
Kolaski, Maciej
Kim, Kwang S.
JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (03):
[33] Structures and dynamics of air-water interface from ab initio molecular dynamics.
Kuo, IFW
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 226 : U462 - U462
[34] Inherent structures of water using fully ab initio simulations
Cao, Shuo
Zhao, Gang
Wang, Dehua
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (28) : 19175 - 19181
[35] Ab initio Molecular Dynamics Simulations of the Hydroxylation of Nanoporous Silica
Rimsza, J. M.
Du, Jincheng
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2015, 98 (12) : 3748 - 3757
[36] Challenges for ab initio molecular dynamics simulations of electrochemical interfaces
Gross, Axel
CURRENT OPINION IN ELECTROCHEMISTRY, 2023, 40
[37] Machine learning for analysing ab initio molecular dynamics simulations
Hase, Florian
Galvan, Ignacio Fdez
Aspuru-Guzik, Alan
Lindh, Roland
Vacher, Morgane
31ST INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC XXXI), 2020, 1412
[38] Ab initio molecular dynamics simulations of structural transformations in silicon
Morishita, T
Nosé, S
PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT, 2000, (138): : 251 - 252
[39] ERICAs: Enabling Insights into ab initio Molecular Dynamics Simulations
Hall, Kyle Wm
Codorniu-Hernandez, Edelsys
Kusalik, Peter G.
Carpendale, Sheelagh
2015 IEEE PACIFIC VISUALIZATION SYMPOSIUM (PACIFICVIS), 2015, : 105 - 109
[40] Constructing ab initio force fields for molecular dynamics simulations
Liu, YP
Kim, K
Berne, BJ
Friesner, RA
Rick, SW
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (12): : 4739 - 4755

← 1 2 3 4 5 →