skip to main content
Idioma:
Refinado por: assunto: Chemistry And Materials Science remover assunto: Computer Appl. In Life Sciences remover
Result Number Material Type Add to My Shelf Action Record Details and Options
1
Open-shell nature of non-IPR fullerene С40: isomers 29 (C2) and 40 (Td)
Open-shell nature of non-IPR fullerene С40: isomers 29 (C2) and 40 (Td)
Material Type:
Artigo 		Adicionar ao Meu Espaço

Open-shell nature of non-IPR fullerene С40: isomers 29 (C2) and 40 (Td)

Khamatgalimov, Ayrat R. ; Idrisov, Rustem I. ; Kamaletdinov, Ilnaz I. ; Kovalenko, Valeri I.

Journal of molecular modeling, 2021-02, Vol.27 (2), p.22-22, Article 22 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

Texto completo disponível

Citações Citado por
2
The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems
The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems
Material Type:
Artigo 		Adicionar ao Meu Espaço

The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems

Murray, Jane S. ; Shields, Zenaida Peralta-Inga ; Lane, Pat ; Macaveiu, Laura ; Bulat, Felipe A.

Journal of molecular modeling, 2013-07, Vol.19 (7), p.2825-2833 [Periódico revisado por pares]

Berlin/Heidelberg: Springer-Verlag

Texto completo disponível

Citações Citado por
3
Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2
Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2
Material Type:
Artigo 		Adicionar ao Meu Espaço

Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2

Canales, M. ; Ramírez-de-Arellano, J. M. ; Magana, L. F.

Journal of molecular modeling, 2016-09, Vol.22 (9), p.223-5, Article 223 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

Texto completo disponível

Citações Citado por
4
DFT and MP2 study of the interaction between corannulene and alkali cations
DFT and MP2 study of the interaction between corannulene and alkali cations
Material Type:
Artigo 		Adicionar ao Meu Espaço

DFT and MP2 study of the interaction between corannulene and alkali cations

Rellán-Piñeiro, Marcos ; Rodríguez-Otero, Jesús ; Cabaleiro-Lago, Enrique M. ; Josa, Daniela

Journal of molecular modeling, 2013-05, Vol.19 (5), p.2049-2055 [Periódico revisado por pares]

Berlin/Heidelberg: Springer-Verlag

Texto completo disponível

Citações Citado por
5
Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties
Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties
Material Type:
Artigo 		Adicionar ao Meu Espaço

Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties

Nekoei, A.-Reza ; Haghgoo, Sanaz ; Hamzekhani, Zahra Hamzavi

Journal of molecular modeling, 2023-06, Vol.29 (6), p.194-194, Article 194 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

Texto completo disponível

Citações Citado por
6
Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule
Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule
Material Type:
Artigo 		Adicionar ao Meu Espaço

Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule

Song, Yao-Dong ; Wang, Qian-Ting ; Ni, Qiang

Journal of molecular modeling, 2020-08, Vol.26 (8), p.201-201, Article 201 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

Texto completo disponível

Citações Citado por
7
Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C20-nTin nanostructures: a DFT survey
Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C20-nTin nanostructures: a DFT survey
Material Type:
Artigo 		Adicionar ao Meu Espaço

Substitution effects via aromaticity, polarizability, APT, AIM, IR analysis, and hydrogen adsorption in C20-nTin nanostructures: a DFT survey

Cao, Yan ; Ebadi, Abdol Ghaffar ; Rahmani, Zahra ; Heravi, Mohammad Reza Poor ; Vessally, Esmail

Journal of molecular modeling, 2021-12, Vol.27 (12), Article 348 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

Texto completo disponível

Citações Citado por
8
Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications
Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications
Material Type:
Artigo 		Adicionar ao Meu Espaço

Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications

Kosar, Naveen ; Ayub, Khurshid ; Gilani, Mazhar Amjad ; Arshad, Muhammad ; Mahmood, Tariq

Journal of molecular modeling, 2022-12, Vol.28 (12), p.395-395, Article 395 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

Texto completo disponível

Citações Citado por
9
The adsorption of cathinone drug on the platinum decorated silicon carbide nanosheets: DFT studies
The adsorption of cathinone drug on the platinum decorated silicon carbide nanosheets: DFT studies
Material Type:
Artigo 		Adicionar ao Meu Espaço

The adsorption of cathinone drug on the platinum decorated silicon carbide nanosheets: DFT studies

Lei, Yanni ; Zhang, Xiaobin ; Deng, Tao

Journal of molecular modeling, 2021-07, Vol.27 (7), p.202-202, Article 202 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

Texto completo disponível

Citações Citado por
10
Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study
Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study
Material Type:
Artigo 		Adicionar ao Meu Espaço

Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study

Al-Otaibi, Jamelah S. ; Mary, Y. Sheena ; Mary, Yohannan Shyma ; Acharjee, Nivedita ; Churchill, David G.

Journal of molecular modeling, 2022-10, Vol.28 (10), p.332-332, Article 332 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

Texto completo disponível

Citações Citado por

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

Buscando em bases de dados remotas. Favor aguardar.