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On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates
On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates
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On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates

Demichelis, Raffaella ; Civalleri, Bartolomeo ; Ferrabone, Matteo ; Dovesi, Roberto

International journal of quantum chemistry, 2010-02, Vol.110 (2), p.406-415 [Periódico revisado por pares]

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

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2
Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon
Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon
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Depicting electronic distributions from accurate computational first principles: On the relationship between the complex patterns of bonding interaction and the back-donation phenomenon

Lobayan, Rosana M. ; Bochicchio, Roberto C. ; Pérez del Valle, Carlos

International journal of quantum chemistry, 2016-12, Vol.116 (24), p.1851-1861 [Periódico revisado por pares]

Hoboken: Blackwell Publishing Ltd

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3
Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study
Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study
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Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study

Demichelis, Raffaella ; Civalleri, Bartolomeo ; D'Arco, Philippe ; Dovesi, Roberto

International journal of quantum chemistry, 2010-10, Vol.110 (12), p.2260-2273 [Periódico revisado por pares]

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

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4
Periodic approach to the electronic structure and magnetic coupling in KCuF3, K2CuF4, and Sr2CuO2Cl2 low-dimensional magnetic systems
Periodic approach to the electronic structure and magnetic coupling in KCuF3, K2CuF4, and Sr2CuO2Cl2 low-dimensional magnetic systems
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Periodic approach to the electronic structure and magnetic coupling in KCuF3, K2CuF4, and Sr2CuO2Cl2 low-dimensional magnetic systems

Moreira, Ibério de Pinho Ribeiro ; Dovesi, Roberto

International journal of quantum chemistry, 2004, Vol.99 (5), p.805-823 [Periódico revisado por pares]

New York: John Wiley & Sons, Inc

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5
Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems
Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems
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Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems

Zicovich-Wilson, Claudio M. ; Erba, Alessandro

International journal of quantum chemistry, 2012-11, Vol.112 (21), p.3543-3551 [Periódico revisado por pares]

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

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6
Three computational mise-en-scènes of red- and blue-shifted hydrogen bonding motifs: Concept of negative intramolecular coupling-What else?
Three computational mise-en-scènes of red- and blue-shifted hydrogen bonding motifs: Concept of negative intramolecular coupling-What else?
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Three computational mise-en-scènes of red- and blue-shifted hydrogen bonding motifs: Concept of negative intramolecular coupling-What else?

Kryachko, Eugene S.

International journal of quantum chemistry, 2010-01, Vol.110 (1), p.104-119 [Periódico revisado por pares]

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

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7
Electronic structure of materials under pressure
Electronic structure of materials under pressure
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Electronic structure of materials under pressure

Christensen, N. E. ; Novikov, D. L.

International journal of quantum chemistry, 2000, Vol.77 (5), p.880-894 [Periódico revisado por pares]

New York: John Wiley & Sons, Inc

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