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Material Type: Artigo
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Computing and analyzing the normalized Laplacian spectrum and spanning tree of the strong prism of the dicyclobutadieno derivative of linear phenylenesLiu, Jia‐Bao ; Gu, Jiao‐JiaoInternational journal of quantum chemistry, 2022-10, Vol.122 (20), p.n/a [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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2 |
Material Type: Artigo
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More on Sombor indices of chemical graphs and their applications to the boiling point of benzenoid hydrocarbonsLiu, Hechao ; Chen, Hanlin ; Xiao, Qiqi ; Fang, Xiaona ; Tang, ZikaiInternational journal of quantum chemistry, 2021-09, Vol.121 (17), p.n/a [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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3 |
Material Type: Artigo
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Constructing high-dimensional neural network potentials: A tutorial reviewBehler, JörgInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1032-1050 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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4 |
Material Type: Artigo
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Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciencesBochevarov, Art D. ; Harder, Edward ; Hughes, Thomas F. ; Greenwood, Jeremy R. ; Braden, Dale A. ; Philipp, Dean M. ; Rinaldo, David ; Halls, Mathew D. ; Zhang, Jing ; Friesner, Richard A.International journal of quantum chemistry, 2013-09, Vol.113 (18), p.2110-2142 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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5 |
Material Type: Artigo
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Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systemsHimmetoglu, Burak ; Floris, Andrea ; de Gironcoli, Stefano ; Cococcioni, MatteoInternational journal of quantum chemistry, 2014-01, Vol.114 (1), p.14-49 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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6 |
Material Type: Artigo
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CRYSTAL14: A program for the ab initio investigation of crystalline solidsDovesi, Roberto ; Orlando, Roberto ; Erba, Alessandro ; Zicovich-Wilson, Claudio M. ; Civalleri, Bartolomeo ; Casassa, Silvia ; Maschio, Lorenzo ; Ferrabone, Matteo ; De La Pierre, Marco ; D'Arco, Philippe ; Noël, Yves ; Causà, Mauro ; Rérat, Michel ; Kirtman, BernardInternational journal of quantum chemistry, 2014-10, Vol.114 (19), p.1287-1317 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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7 |
Material Type: Artigo
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Molecular trees with extremal values of Sombor indicesDeng, Hanyuan ; Tang, Zikai ; Wu, RenfangInternational journal of quantum chemistry, 2021-06, Vol.121 (11), p.n/a [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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8 |
Material Type: Artigo
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Gaussian approximation potentials: A brief tutorial introductionBartok, Albert P ; Csanyi, GáborInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1051-1057 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
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9 |
Material Type: Artigo
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The Euler Sombor index of a graphTang, Zikai ; Li, Yunping ; Deng, HanyuanInternational journal of quantum chemistry, 2024-05, Vol.124 (9), p.n/a [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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10 |
Material Type: Artigo
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Fully numerical Hartree‐Fock and density functional calculations. I. AtomsLehtola, SusiInternational journal of quantum chemistry, 2019-10, Vol.119 (19), p.n/a [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |