Accurate SCC-DFTB Parametrization for Bulk Water-Reference-Cited by-同舟云学术

Accurate SCC-DFTB Parametrization for Bulk Water

Published:2020-02-10 Issue:3 Volume:16 Page:1768-1778
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lourenço Maicon Pierre¹^ORCID,dos Santos Egon Campos²³^ORCID,Pettersson Lars G. M.³^ORCID,Duarte Hélio Anderson²^ORCID

Affiliation:

1. Departamento de Quı́mica e Fı́sica−Centro de Ciências Exatas, Naturais e da Saúde (CCENS), Universidade Federal do Espı́rito Santo, 29500-000, Alegre, Espı́rito Santo Brasil

2. Departamento de Quı́mica, Universidade Federal de Minas Gerais, 31270-901 Belo Horizonte, Minas Gerais Brasil

3. Department of Physics, AlbaNova University Center, Stockholm University, S-10691 Stockholm, Sweden

Funder

Funda????o Estadual de Amparo ?? Pesquisa do Estado do Esp??rito Santo

Vetenskapsr??det

Funda????o de Amparo ?? Pesquisa do Estado de Minas Gerais

Minist??rio da Ci??ncia, Tecnologia e Inova????o

Centro Nacional de Processamento de Alto Desempenho em S??o Paulo

Coordena????o de Aperfei??oamento de Pessoal de N??vel Superior

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00816

Reference43 articles.

1. Water is an active matrix of life for cell and molecular biology

2. Water—The Most Anomalous Liquid

3. Water at Interfaces

4. Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

5. Perspective: How good is DFT for water?

Cited by 18 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. Toward Advanced QM/MM MD Simulations of Solid–Liquid Interfaces–Adsorption and Proton Transfer of Multilayer Water on R-TiO₂(001);The Journal of Physical Chemistry C;2024-06-04

2. Accurate modeling of aqueous chemistry at the nano-/micro-scale;SCIENTIA SINICA Chimica;2023-12-04

3. Assessing electron conduction mechanisms in highly organized surface water on a model neuronal lipid using quantum chemical methods;Canadian Journal of Chemistry;2023-12-01

4. Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion;The Journal of Physical Chemistry B;2023-08-21

5. Mechanism of amoxicillin adsorption by ferrihydrites: Experimental and computational approaches;Journal of Molecular Liquids;2023-03