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Resultados de 11 a 20 de 38  para Produção Intelectual da USP

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11
Combining ab initio multiconfigurational and free energy gradient methods to study the 'pi'–'pi' POT. *' excited state structure and properties of uracil in water
Combining ab initio multiconfigurational and free energy gradient methods to study the 'pi'–'pi' POT. *' excited state structure and properties of uracil in water
Material Type:
Artigo 		Adicionar ao Meu Espaço

Combining ab initio multiconfigurational and free energy gradient methods to study the 'pi'–'pi' POT. *' excited state structure and properties of uracil in water

Carlos Bistafa Herbert C Georg; Sylvio Roberto Accioly Canuto

COMPUTATIONAL AND THEORETICAL CHEMISTRY Amsterdam v. 1040, p. 312-320, jul.2014

Amsterdam 2014

Acesso online

12
Free-Energy Landscape of the S(N)2 Reaction CH3Br + Cl- ? CH3Cl + Br- in Different Liquid Environments
Free-Energy Landscape of the S(N)2 Reaction CH3Br + Cl- ? CH3Cl + Br- in Different Liquid Environments
Material Type:
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Free-Energy Landscape of the S(N)2 Reaction CH3Br + Cl- ? CH3Cl + Br- in Different Liquid Environments

Danillo Valverde Herbert C Georg; Sylvio Roberto Accioly Canuto

Journal of Physical Chemistry B Washington: American Chemical Society, 2022 v. 126, n. 20, p. 3685-3692, 11 de maio de 2022

Washington 2022

Item não circula. Consulte sua biblioteca.(Acessar)

13
Efeito do meio em propriedades conformacionais e eletrônicas de moléculas
Efeito do meio em propriedades conformacionais e eletrônicas de moléculas
Material Type:
Tese de Doutorado 		Adicionar ao Meu Espaço

Efeito do meio em propriedades conformacionais e eletrônicas de moléculas

Herbert de Castro Georg Kaline Rabelo Coutinho

2006

Localização: IF - Instituto de Física    (541 G351e D Ex.2 )(Acessar)

14
Converged electronic polarization of acetone in liquid water and the role in the 'n-'pi'POT.*' transition
Converged electronic polarization of acetone in liquid water and the role in the 'n-'pi'POT.*' transition
Material Type:
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Converged electronic polarization of acetone in liquid water and the role in the 'n-'pi'POT.*' transition

Herbert de Castro Georg Kaline Rabelo Coutinho; Sylvio Canuto

Chemical Physics Letters Amsterdam v. 429, n. 1-3, p. 119-123, 2006

Amsterdam 2006

Acesso online

15
A sequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-"pi" transition of acrolein in water
A sequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-"pi" transition of acrolein in water
Material Type:
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A sequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-"pi" transition of acrolein in water

Herbert de Castro Georg Kaline Rabelo Coutinho; Sylvio Canuto

Journal of Chemical Physics v. 123, n. 12, p. 124307/1-124307/8, 2005

New York 2005

Acesso online

16
A look inside the cavity of hydrated alphacyclodextrin a computer simulation study
A look inside the cavity of hydrated alphacyclodextrin a computer simulation study
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A look inside the cavity of hydrated alphacyclodextrin a computer simulation study

Herbert de Castro Georg Kaline Rabelo Coutinho; Sylvio Canuto

Chemical Physics Letters v. 416, n. 1-3, p. 16-21, 2005

New York 2005

Item não circula. Consulte sua biblioteca.(Acessar)

17
Solvent effects on the UV-visible absorption spectrum of benzophenone in water a combined Monte Carlo quantum mechanics study including solute polarization
Solvent effects on the UV-visible absorption spectrum of benzophenone in water a combined Monte Carlo quantum mechanics study including solute polarization
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Solvent effects on the UV-visible absorption spectrum of benzophenone in water a combined Monte Carlo quantum mechanics study including solute polarization

H C Georg Kaline Rabelo Coutinho; Sylvio Canuto

Journal of Chemical Physics v. 126, n. 3, p. 034507/1-034507/8, 2007

Menasha 2007

Acesso online

18
Methyl Orange in aqueous environment a sequential Monte Carlo/ quantum mechanics investigation
Methyl Orange in aqueous environment a sequential Monte Carlo/ quantum mechanics investigation
Material Type:
Artigo de Congresso 		Adicionar ao Meu Espaço

Methyl Orange in aqueous environment a sequential Monte Carlo/ quantum mechanics investigation

Jordan Del Neto Rodrigo Gester; Rudson C Ferreira; Herbert C Georg; Kaline Rabelo Coutinho; Sylvio Canuto; Simpósio Brasileiro de Química Teórica (13. 2005 São Pedro)

Resumos São Pedro : SBQT, 2005

São Pedro SBQT 2005

Acesso online

19
NMR properties of liquid ammonia
NMR properties of liquid ammonia
Material Type:
Artigo de Congresso 		Adicionar ao Meu Espaço

NMR properties of liquid ammonia

Rodrigo M Gester Sylvio Canuto; Herbert C Georg; Cristina Caputo; Patricio F Provasi; Encontro Nacional de Física da Matéria Condensada 2009 Águas de Lindóia, SP, Brasil XXXII

Resumo

São Paulo SBF 2009

Acesso online

20
Isotropi and anisotropic NMR chemical shifts in liquid water a sequential QM/MM study
Isotropi and anisotropic NMR chemical shifts in liquid water a sequential QM/MM study
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Isotropi and anisotropic NMR chemical shifts in liquid water a sequential QM/MM study

Eudes Eterno Fileti Herbert C Georg; Kaline Rabelo Coutinho; Sylvio Canuto

Journal of the Brazilian Chemical Society São Paulo v. 18, n. 1, p. 74-84, 2007

São Paulo 2007

Item não circula. Consulte sua biblioteca.(Acessar)

Resultados de 11 a 20 de 38  para Produção Intelectual da USP

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