default search action
Roberto Dovesi
Person information
Refine list
refinements active!
zoomed in on ?? of ?? records
view refined list in
export refined list as
2020 – today
- 2024
- [j23]Fabien Pascale
, Saber Gueddida, Klaus Doll, Roberto Dovesi:
Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3. J. Comput. Chem. 45(10): 683-694 (2024) - [j22]Fabien Pascale
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system. J. Comput. Chem. 45(14): 1067-1077 (2024) - [j21]Fabien Pascale
t2g d orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites. J. Comput. Chem. 45(24, September): 2048-2058 (2024) - 2023
- [j20]Fabien Pascale
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds. J. Comput. Chem. 44(2): 65-75 (2023) - 2022
- [j19]Fabien Pascale
Strategies for the optimization of the structure of crystalline compounds. J. Comput. Chem. 43(3): 184-196 (2022) - 2021
- [j18]Alexander Platonenko
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra. J. Comput. Chem. 42(12): 806-817 (2021) - [j17]Francesco Silvio Gentile
Vibrational Analysis of Paraelectric-Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment. Symmetry 13(9): 1650 (2021) - 2020
- [j16]Francesco S. Gentile
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra. J. Comput. Chem. 41(17): 1638-1644 (2020)
2010 – 2019
- 2017
- [j15]Alessandro Erba
Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches. J. Comput. Chem. 38(5): 257-264 (2017) - 2016
- [j14]Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot
On the Use of Benchmarks for Multiple Properties. Comput. 4(2): 20 (2016) - 2013
- [j13]Alessandro Erba
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon. J. Comput. Chem. 34(5): 346-354 (2013) - [j12]Marco De La Pierre
Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds. J. Comput. Chem. 34(17): 1476-1485 (2013) - 2012
- [j11]Roberto Orlando, Massimo Delle Piane
A new massively parallel version of CRYSTAL for large systems on high performance computing architectures. J. Comput. Chem. 33(28): 2276-2284 (2012) - 2011
- [j10]Marco De La Pierre
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4. J. Comput. Chem. 32(9): 1775-1784 (2011) - 2010
- [j9]Yves Noel, Philippe D'Arco, Raffaella Demichelis
On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials. J. Comput. Chem. 31(4): 855-862 (2010) - [j8]Anna Maria Ferrari
Ab initio periodic study of the conformational behavior of glycine helical homopeptides. J. Comput. Chem. 31(8): 1777-1784 (2010)
2000 – 2009
- 2009
- [j7]W. F. Perger, Jackson Criswell
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code. Comput. Phys. Commun. 180(10): 1753-1759 (2009) - 2008
- [j6]Mauro Ferrero, Michel Rérat
The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code. J. Comput. Chem. 29(9): 1450-1459 (2008) - [j5]Claudio Marcelo Zicovich-Wilson
Ab initio simulation of the IR spectra of pyrope, grossular, and andradite. J. Comput. Chem. 29(13): 2268-2278 (2008) - 2006
- [j4]Michel Rérat, Mauro Ferrero, Roberto Dovesi:
Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from the LiF molecule to the LiF 3D crystal. J. Comput. Methods Sci. Eng. 6(1-4): 233-242 (2006) - 2004
- [j3]Fabien Pascale
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code. J. Comput. Chem. 25(6): 888-897 (2004) - [j2]Claudio Marcelo Zicovich-Wilson
Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set. J. Comput. Chem. 25(15): 1873-1881 (2004) - 2003
- [j1]Clovis Darrigan
Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems. J. Comput. Chem. 24(11): 1305-1312 (2003)
Coauthor Index
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
Unpaywalled article links
Add open access links from to the list of external document links (if available).
Privacy notice: By enabling the option above, your browser will contact the API of unpaywall.org to load hyperlinks to open access articles. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Unpaywall privacy policy.
Archived links via Wayback Machine
For web page which are no longer available, try to retrieve content from the of the Internet Archive (if available).
Privacy notice: By enabling the option above, your browser will contact the API of archive.org to check for archived content of web pages that are no longer available. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Internet Archive privacy policy.
Reference lists
Add a list of references from ,
, and
to record detail pages.
load references from crossref.org and opencitations.net
Privacy notice: By enabling the option above, your browser will contact the APIs of crossref.org, opencitations.net, and semanticscholar.org to load article reference information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Crossref privacy policy and the OpenCitations privacy policy, as well as the AI2 Privacy Policy covering Semantic Scholar.
Citation data
Add a list of citing articles from and
to record detail pages.
load citations from opencitations.net
Privacy notice: By enabling the option above, your browser will contact the API of opencitations.net and semanticscholar.org to load citation information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the OpenCitations privacy policy as well as the AI2 Privacy Policy covering Semantic Scholar.
OpenAlex data
Load additional information about publications from .
Privacy notice: By enabling the option above, your browser will contact the API of openalex.org to load additional information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the information given by OpenAlex.
last updated on 2025-01-20 22:52 CET by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by: