skip to main content
Idioma:
Primo Advanced Search
Primo Advanced Search Query Term
Primo Advanced Search Query Term
Primo Advanced Search Query Term
Primo Advanced Search prefilters
Busca Simples
Mostrar Somente
Refinado por: Nome da Publicação: Journal of Physical Chemistry A remover assunto: Química Quântica remover
Result Number Material Type Add to My Shelf Action Record Details and Options
1
Theoretical investigation of the adsorption properties of CO, NO, and OH on monometallic and bimetallic 13-atom clusters the example of Cu13, Pt7Cu6, and Pt13
Theoretical investigation of the adsorption properties of CO, NO, and OH on monometallic and bimetallic 13-atom clusters the example of Cu13, Pt7Cu6, and Pt13
Material Type:
Artigo 		Adicionar ao Meu Espaço

Theoretical investigation of the adsorption properties of CO, NO, and OH on monometallic and bimetallic 13-atom clusters the example of Cu13, Pt7Cu6, and Pt13

Anderson Silva Chaves Maurício Jeomar Piotrowski; Diego Guedes Sobrinho; Juarez Lopes Ferreira da Silva

Journal of Physical Chemistry A v. 119, n. 47, p. 11565-11573, 2016

Washington 2015

Localização: IQSC - Inst. Química de São Carlos    (P16121 )(Acessar)

2
Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset
Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset
Material Type:
Artigo 		Adicionar ao Meu Espaço

Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset

Gabriel A. Pinheiro Johnatan Mucelini; Marinalva Dias Soares; Ronaldo Cristiano Prati; Juarez Lopes Ferreira da Silva; Marcos Gonçalves Quiles

Journal of Physical Chemistry A Washington, DC : American Chemical Society - ACS v. 124, n. 47, p. 9854–9866, Nov. 2020

Washington, DC 2020

Localização: IQSC - Inst. Química de São Carlos    (P19113 )(Acessar)

3
Theoretical study of mixed hydrogen-bonded complexes ; 'H IND.2'O...HCN...'H IND.2'O and 'H IND.2'O...HCN...'H IND.2'O
Theoretical study of mixed hydrogen-bonded complexes ; 'H IND.2'O...HCN...'H IND.2'O and 'H IND.2'O...HCN...'H IND.2'O
Material Type:
Artigo 		Adicionar ao Meu Espaço

Theoretical study of mixed hydrogen-bonded complexes ; 'H IND.2'O...HCN...'H IND.2'O and 'H IND.2'O...HCN...'H IND.2'O

Roberto Rivelino Sylvio Canuto

Journal of Physical Chemistry A Washington, DC v. 105, n. 50, p. 11260-11265, 2001

Washington, D C 2001

Acesso online

4
Vertical and adiabatic ionization potentials of fluorinated, chlorinated, and chlorofluorinated ethylenes using G2 and G3 theories
Vertical and adiabatic ionization potentials of fluorinated, chlorinated, and chlorofluorinated ethylenes using G2 and G3 theories
Material Type:
Artigo 		Adicionar ao Meu Espaço

Vertical and adiabatic ionization potentials of fluorinated, chlorinated, and chlorofluorinated ethylenes using G2 and G3 theories

Noriberto Araújo Pradie Harrald Victor Linnert

Journal of Physical Chemistry A Washington v. 111, n. 22, p. 4836-4848, 2007

Washington 2007

Item não circula. Consulte sua biblioteca.(Acessar)

5
Saturation of the electron-withdrawing capability of the 'NO IND. 2' group in nitroaromatic anions spectroscopic and quantum-chemical evidence
Saturation of the electron-withdrawing capability of the 'NO IND. 2' group in nitroaromatic anions spectroscopic and quantum-chemical evidence
Material Type:
Artigo 		Adicionar ao Meu Espaço

Saturation of the electron-withdrawing capability of the 'NO IND. 2' group in nitroaromatic anions spectroscopic and quantum-chemical evidence

Rômulo Augusto Ando Antonio Carlos Borin; Paulo Sérgio Santos

Journal of Physical Chemistry A Washington v. 111, n. 30, p. 7194-7199, 2007

Washington 2007

Item não circula. Consulte sua biblioteca.(Acessar)

6
Resonance Raman spectroscopy and quantum-chemical calculations of push-pull molecules 4-hydroxy-4'-nitroazobenzene and its anion
Resonance Raman spectroscopy and quantum-chemical calculations of push-pull molecules 4-hydroxy-4'-nitroazobenzene and its anion
Material Type:
Artigo 		Adicionar ao Meu Espaço

Resonance Raman spectroscopy and quantum-chemical calculations of push-pull molecules 4-hydroxy-4'-nitroazobenzene and its anion

Rômulo Augusto Ando José Lorenzo Rodríguez-Redondo; A Sastre-Santos; Fernando Fernández-Lázaro; Gianluca Camillo Azzellini; Antonio Carlos Borin; Paulo Sérgio Santos

Journal of Physical Chemistry A Washington v. 111, n. 51, p. 13452-13456, 2007

Washington 2007

Item não circula. Consulte sua biblioteca.(Acessar)

7
Quantum-chemistry study of the Photophysical properties of 4-thiouracil and comparisons with 2-thiouracil
Quantum-chemistry study of the Photophysical properties of 4-thiouracil and comparisons with 2-thiouracil
Material Type:
Artigo 		Adicionar ao Meu Espaço

Quantum-chemistry study of the Photophysical properties of 4-thiouracil and comparisons with 2-thiouracil

Miriam Navarrete Miguel Angelo Giussani; Mercedes Rubio; Martial Boggio Pasqua; Antonio Carlos Borin; Daniel Raca Sanjuan

Journal of Physical Chemistry A Washington v. 128, n. 12, p. 2273–2285, 2024

Washington 2024

Item não circula. Consulte sua biblioteca.(Acessar)

8
Theoretical study of mixed hydrogen-bonded complexes ; 'H IND.2'O...HCN...'H IND.2'O and 'H IND.2'O...HCN...'H IND.2'O
Theoretical study of mixed hydrogen-bonded complexes ; 'H IND.2'O...HCN...'H IND.2'O and 'H IND.2'O...HCN...'H IND.2'O
Material Type:
Artigo 		Adicionar ao Meu Espaço

Theoretical study of mixed hydrogen-bonded complexes ; 'H IND.2'O...HCN...'H IND.2'O and 'H IND.2'O...HCN...'H IND.2'O

Roberto Rivelino Sylvio Canuto

Journal of Physical Chemistry A Washington, DC v. 105, n. 50, p. 11260-11265, 2001

Washington, D C 2001

Acesso online

9
Vertical and adiabatic ionization potentials of fluorinated, chlorinated, and chlorofluorinated ethylenes using G2 and G3 theories
Vertical and adiabatic ionization potentials of fluorinated, chlorinated, and chlorofluorinated ethylenes using G2 and G3 theories
Material Type:
Artigo 		Adicionar ao Meu Espaço

Vertical and adiabatic ionization potentials of fluorinated, chlorinated, and chlorofluorinated ethylenes using G2 and G3 theories

Noriberto Araújo Pradie Harrald Victor Linnert

Journal of Physical Chemistry A Washington v. 111, n. 22, p. 4836-4848, 2007

Washington 2007

Item não circula. Consulte sua biblioteca.(Acessar)

10
Resonance Raman spectroscopy and quantum-chemical calculations of push-pull molecules 4-hydroxy-4'-nitroazobenzene and its anion
Resonance Raman spectroscopy and quantum-chemical calculations of push-pull molecules 4-hydroxy-4'-nitroazobenzene and its anion
Material Type:
Artigo 		Adicionar ao Meu Espaço

Resonance Raman spectroscopy and quantum-chemical calculations of push-pull molecules 4-hydroxy-4'-nitroazobenzene and its anion

Rômulo Augusto Ando José Lorenzo Rodríguez-Redondo; A Sastre-Santos; Fernando Fernández-Lázaro; Gianluca Camillo Azzellini; Antonio Carlos Borin; Paulo Sérgio Santos

Journal of Physical Chemistry A Washington v. 111, n. 51, p. 13452-13456, 2007

Washington 2007

Item não circula. Consulte sua biblioteca.(Acessar)

Personalize Seus Resultados

  1. Editar

Refine Search Results

Expandir Meus Resultados

  1.   

Mostrar Somente

  1. Recursos Online (2)
  2. Disponível na Biblioteca (2)

Data de Publicação 

De até
Refinar

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

Buscando em bases de dados remotas. Favor aguardar.