skip to main content
Idioma:
Refinado por: Nome da Publicação: Journal of Computational Chemistry remover
Result Number Material Type Add to My Shelf Action Record Details and Options
1
27 ps DFT molecular dynamics simulation of [alpha]-maltose: A reduced basis set study
27 ps DFT molecular dynamics simulation of [alpha]-maltose: A reduced basis set study
Material Type:
Artigo 		Adicionar ao Meu Espaço

27 ps DFT molecular dynamics simulation of [alpha]-maltose: A reduced basis set study

Schnupf, Udo ; Willett, J L ; Momany, Frank A

Journal of computational chemistry, 2010-08, Vol.31 (11), p.2087 [Periódico revisado por pares]

New York: Wiley Subscription Services, Inc

Texto completo disponível

Citações Citado por
2
Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCT
Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCT
Material Type:
Artigo 		Adicionar ao Meu Espaço

Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCT

Berski, Slawomir ; Latajka, Zdzislaw ; Gordon, Agnieszka J.

Journal of computational chemistry, 2010-11, Vol.31 (14), p.2555-2567 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

Texto completo disponível

Citações Citado por
3
Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1:1 complex formation with water
Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1:1 complex formation with water
Material Type:
Artigo 		Adicionar ao Meu Espaço

Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1:1 complex formation with water

Klein, Roger A.

Journal of computational chemistry, 2002-04, Vol.23 (6), p.585-599 [Periódico revisado por pares]

New York: Wiley Subscription Services, Inc., A Wiley Company

Texto completo disponível

Citações Citado por
4
Ab initio molecular dynamics of protonated water clusters by integrated multicenter molecular-orbital method
Ab initio molecular dynamics of protonated water clusters by integrated multicenter molecular-orbital method
Material Type:
Artigo 		Adicionar ao Meu Espaço

Ab initio molecular dynamics of protonated water clusters by integrated multicenter molecular-orbital method

Udagawa, Taro ; Sakai, Shogo

Journal of computational chemistry, 2011-10, Vol.32 (13), p.2902-2908 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

Texto completo disponível

Citações Citado por
5
ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution
ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution
Material Type:
Artigo 		Adicionar ao Meu Espaço

ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution

Kritayakornupong, Chinapong ; Vchirawongkwin, Viwat ; Rode, Bernd M

Journal of computational chemistry, 2010-06, Vol.31 (8), p.1785-1792 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

Texto completo disponível

Citações Citado por
6
Ab initlo QM/MM dynamics of H^sub 3^O^sup +^ in water
Ab initlo QM/MM dynamics of H^sub 3^O^sup +^ in water
Material Type:
Artigo 		Adicionar ao Meu Espaço

Ab initlo QM/MM dynamics of H^sub 3^O^sup +^ in water

Pathumwadee Intharathep ; Tongraar, Anan ; Sagarik, Kritsana

Journal of computational chemistry, 2006-11, Vol.27 (14), p.1723 [Periódico revisado por pares]

New York: Wiley Subscription Services, Inc

Texto completo disponível

Citações Citado por
7
Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments
Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments
Material Type:
Artigo 		Adicionar ao Meu Espaço

Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments

Pilmé, Julien ; Piquemal, Jean-Philip

Journal of computational chemistry, 2008-07, Vol.29 (9), p.1440-1449 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

Texto completo disponível

Citações Citado por
8
(Ala)^sub 4^-X-(Ala)^sub 4^ as a model system for the optimization of the ^sub [Chi]1^ and ^sub [Chi]2^ amino acid side-chain dihedral empirical force field parameters
(Ala)^sub 4^-X-(Ala)^sub 4^ as a model system for the optimization of the ^sub [Chi]1^ and ^sub [Chi]2^ amino acid side-chain dihedral empirical force field parameters
Material Type:
Artigo 		Adicionar ao Meu Espaço

(Ala)^sub 4^-X-(Ala)^sub 4^ as a model system for the optimization of the ^sub [Chi]1^ and ^sub [Chi]2^ amino acid side-chain dihedral empirical force field parameters

Shim, Jihyun ; Zhu, Xiao ; Best, Robert B ; MacKerell, Alexander D

Journal of computational chemistry, 2013-03, Vol.34 (7), p.593 [Periódico revisado por pares]

New York: Wiley Subscription Services, Inc

Texto completo disponível

Citações Citado por
9
All‐atom simulations of the trimeric spike protein of SARS‐CoV‐2 in aqueous medium: Nature of interactions, conformational stability and free energy diagrams for conformational transition of the protein
All‐atom simulations of the trimeric spike protein of SARS‐CoV‐2 in aqueous medium: Nature of interactions, conformational stability and free energy diagrams for conformational transition of the protein
Material Type:
Artigo 		Adicionar ao Meu Espaço

All‐atom simulations of the trimeric spike protein of SARS‐CoV‐2 in aqueous medium: Nature of interactions, conformational stability and free energy diagrams for conformational transition of the protein

Panthi, Bhavana ; Dutta, Saheb ; Chandra, Amalendu

Journal of computational chemistry, 2023-06, Vol.44 (17), p.1560-1577 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

Texto completo disponível

Citações Citado por
10
An ab initio molecular orbital study of intramolecular hydrogen bonding in ortho-substituted arylamides: Implications for the parameterization of molecular mechanics force fields
An ab initio molecular orbital study of intramolecular hydrogen bonding in ortho-substituted arylamides: Implications for the parameterization of molecular mechanics force fields
Material Type:
Artigo 		Adicionar ao Meu Espaço

An ab initio molecular orbital study of intramolecular hydrogen bonding in ortho-substituted arylamides: Implications for the parameterization of molecular mechanics force fields

Liu, Zhiwei ; Teslja, Alexey ; Pophristic, Vojislava

Journal of computational chemistry, 2011-07, Vol.32 (9), p.1846-1858 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

Texto completo disponível

Citações Citado por

Personalize Seus Resultados

  1. Editar

Refine Search Results

Expandir Meus Resultados

  1.   

Autor/Criador 

  1. Silva, N  (1)
  2. Haiduke, R  (1)
  3. Mais opções open sub menu

Data de Publicação 

De até
Refinar
  1. Antes de2001  (13)
  2. 2001Até2005  (22)
  3. 2006Até2010  (86)
  4. 2011Até2016  (131)
  5. Após 2016  (93)
  6. Mais opções open sub menu

Novas Pesquisas Sugeridas

Ignorar minha busca e procurar por tudo

Deste Autor:

  1. Silva, N
  2. Haiduke, R

Neste Assunto:

  1. Chemistry
  2. Hydrogen Bonds
  3. Chemistry, Multidisciplinary
  4. Physical Sciences
  5. Science & Technology

  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

Buscando em bases de dados remotas. Favor aguardar.