Fabien PASCALE

Documents

Présentation

Publications

	The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states William Mackrodt , Alexander Platonenko , Fabien Pascale , Roberto Dovesi Journal of Chemical Physics, 2024, 160 (3), ⟨10.1063/5.0178893⟩ Article dans une revue hal-04445977v1
	On the role of the exact Hartree–Fock exchange in determining the Jahn–Teller energy splitting and electronic band gap in the KBF3 (B=Sc, Ti, Fe, Co, Cr and Cu) perovskites. A quantum mechanical investigation Fabien Pascale , Mariachiara Pastore , Klaus Doll , Roberto Dovesi Chemical Physics Letters, 2024, 836, pp.141053. ⟨10.1016/j.cplett.2023.141053⟩ Article dans une revue hal-04445970v1
	Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3$$ {}_3 $$ as a model system Fabien Pascale , P. d'Arco , S. Lebègue , R. Dovesi Journal of Computational Chemistry, 2024, ⟨10.1002/jcc.27306⟩ Article dans une revue hal-04445988v1
	Catalytic CO 2 Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement Federico Droghetti , Agnese Amati , Fabien Pascale , Aurélien Crochet , Mariachiara Pastore ChemSusChem, inPress, ⟨10.1002/cssc.202300737⟩ Article dans une revue hal-04297231v1
	The behavior of water molecules in the nanocavities of the HKUST-1 framework: A combined quantum mechanical and vibrational spectroscopy investigation V. Loianno , M. Pannico , F.S. Gentile , Fabien Pascale , G. Mensitieri Materials Today Chemistry, 2023, 30, pp.101605. ⟨10.1016/j.mtchem.2023.101605⟩ Article dans une revue hal-04445999v1
	Band gap, Jahn‐Teller deformation, octahedra rotation in transition metal perovskites LaTiO3$$ {}_3 $$ Fabien Pascale , S. Gueddida , K. Doll , R. Dovesi Journal of Computational Chemistry, 2023, ⟨10.1002/jcc.27274⟩ Article dans une revue hal-04445991v1
	The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case Fabien Pascale , Sami Mustapha , Philippe D’arco , Roberto Dovesi Materials, 2023, 16 (4), pp.1532. ⟨10.3390/ma16041532⟩ Article dans une revue hal-04446009v1
	Extraordinary piezoelectric effect induced in two-dimensional rare earth monochalcogenides via reducing system dimensionality Neveen Atallah , Maged El-Kemary , Fabien Pascale , Khaled El-Kelany Journal of Materiomics, 2023, 9 (1), pp.72-81. ⟨10.1016/j.jmat.2022.09.002⟩ Article dans une revue hal-04446021v1
	The role of the A monovalent cation in the AVF 3 perovskite series. A quantum mechanical investigation Fabien Pascale , Neveen Atallah , Khaled El-Kelany , Klaus Doll , Roberto Dovesi Physical Chemistry Chemical Physics, 2023, 25 (18), pp.12961-12973. ⟨10.1039/D3CP00181D⟩ Article dans une revue hal-04446016v1
	The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites Fabien Pascale , Klaus Doll , Alexander Platonenko , Michel Rérat , Roberto Dovesi Physical Chemistry Chemical Physics, 2022, 24 (21), pp.12950-12960. ⟨10.1039/D2CP01176J⟩ Article dans une revue hal-03763000v1
	How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds Fabien Pascale , Klaus Doll , Francesco Silvio Gentile , Roberto Dovesi Journal of Computational Chemistry, 2022, 44 (2), pp.65-75. ⟨10.1002/jcc.27015⟩ Article dans une revue hal-04446013v1
	Quantum mechanical simulation of various phases of KVF 3 perovskite Khaled El-Kelany , Fabien Pascale , Alexander Platonenko , Anna Maria Ferrari , Roberto Dovesi Journal of Physics: Condensed Matter, 2022, 34 (28), pp.285401. ⟨10.1088/1361-648X/ac6925⟩ Article dans une revue hal-04446031v1
	Strategies for the optimization of the structure of crystalline compounds Fabien Pascale , Philippe d'Arco , Francesco Gentile , Roberto Dovesi Journal of Computational Chemistry, 2021, ⟨10.1002/jcc.26781⟩ Article dans une revue hal-03424371v1
	Hybrid Localized Graph Kernel for Machine Learning Energy-related Properties of Molecules and Solids Bastien Casier , Mauricio Chagas Da Silva , Michael Badawi , Fabien Pascale , Tomáš Bučko Journal of Computational Chemistry, 2021, 42 (20), pp.1390--1401. ⟨10.1002/jcc.26550⟩ Article dans une revue hal-03603262v1
	Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra Alexander Platonenko , Francesco Silvio Gentile , Fabien Pascale , Philippe d'Arco , Roberto Dovesi Journal of Computational Chemistry, 2021, 42 (12), pp.806-817. ⟨10.1002/jcc.26500⟩ Article dans une revue hal-03424366v1
	Phase transitions and superexchange mechanism in transition metal compounds. The case of KMnF 3 perovskite Fabien Pascale , Philippe d'Arco , Roberto Dovesi Physical Chemistry Chemical Physics, 2021, ⟨10.1039/D1CP03816H⟩ Article dans une revue hal-03424378v1
	The Superexchange mechanism in crystalline compounds. The case of KMF3(M=Mn, Fe, Co, Ni) perovskites. Fabien Pascale , Philippe D’arco , Valentina Lacivita , Roberto Dovesi Journal of Physics: Condensed Matter, 2021, 32, pp.074002. ⟨10.1088/1361-648X/ac36fe⟩ Article dans une revue hal-03424377v1
	Spectroscopic Fingerprints of MgCl 2 /TiCl 4 Nanoclusters Determined by Machine Learning and DFT Maddalena D’amore , Gentoku Takasao , Hiroki Chikuma , Toru Wada , Toshiaki Taniike Journal of Physical Chemistry C, 2021, 125 (36), pp.20048-20058. ⟨10.1021/acs.jpcc.1c05712⟩ Article dans une revue hal-03424373v1
	Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra Alexander Platonenko , Fabio Colasuonno , Francesco Silvio Gentile , Fabien Pascale , Roberto Dovesi Journal of Chemical Physics, 2021, 154 (17), pp.174707. ⟨10.1063/5.0044106⟩ Article dans une revue hal-03424364v1
	The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation Francesco Silvio Gentile , Alessandro Difalco , Fabien Pascale , Simone Salustro , William Mackrodt Journal of Chemical Physics, 2020, 152 (5), pp.054502. ⟨10.1063/1.5139564⟩ Article dans une revue hal-03424382v1
	From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach Michel Rérat , Philippe D’arco , Valentina Lacivita , Fabien Pascale , Roberto Dovesi Rendiconti Lincei. Scienze Fisiche e Naturali, 2020, 31 (3), pp.835-851. ⟨10.1007/s12210-020-00931-9⟩ Article dans une revue hal-02907958v1
	The CRYSTAL code, 1976–2020 and beyond, a long story Roberto Dovesi , Fabien Pascale , Bartolomeo Civalleri , Klaus Doll , Nicholas Harrison Journal of Chemical Physics, 2020, 152 (20), pp.204111. ⟨10.1063/5.0004892⟩ Article dans une revue hal-02635009v1
	The VN defect in diamond: A quantum mechanical simulation of the vibrational spectra and EPR properties Francesco Silvio Gentile , Fabio Colasuonno , Fabien Pascale , Khaled El-Kelany , Mauro Causà Carbon, 2020, 170, pp.600-605. ⟨10.1016/j.carbon.2020.08.050⟩ Article dans une revue hal-03424447v1
	Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods Roberto Dovesi , B. Kirtman , L. Maschio , J. Maul , Fabien Pascale Journal of Physical Chemistry C, 2019, 123, 13, pp.8336-8346. ⟨10.1021/acs.jpcc.8b08902⟩ Article dans une revue hal-01951310v1
	Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties Alexander Platonenko , Francesco Silvio Gentile , Fabien Pascale , Anna Maria Ferrari , Maddalena D’amore Physical Chemistry Chemical Physics, 2019, 21 (37), pp.20939-20950. ⟨10.1039/c9cp03185e⟩ Article dans une revue hal-03424456v1
	Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties Alexander Platonenko , Francesco Silvio Gentile , Jefferson Maul , Fabien Pascale , Eugene Kotomin Materials Today Communications, 2019, 21, pp.100616. ⟨10.1016/j.mtcomm.2019.100616⟩ Article dans une revue hal-03424455v1
	On the Models for the Investigation of Charged Defects in Solids: The Case of the VN – Defect in Diamond Roberto Dovesi , Francesco Silvio Gentile , Anna Maria Ferrari , Fabien Pascale , Simone Salustro Journal of Physical Chemistry A, 2019, 123 (22), pp.4806-4815. ⟨10.1021/acs.jpca.9b03233⟩ Article dans une revue hal-02185400v1
	The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond Fabien Pascale , Simone Salustro , Anna Maria Ferrari , Michel Rérat , Philippe D’arco Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), ⟨10.1007/s00214-018-2380-3⟩ Article dans une revue hal-01918268v1
	Scalars, vectors and tensors evolving from slabs to bulk Michel Rérat , Fabien Pascale , Yves Noel , Philippe Carbonnière , Roberto Dovesi Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (11), ⟨10.1007/s00214-018-2360-7⟩ Article dans une revue hal-01913060v1
	Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties Simone Salustro , Fabien Pascale , William Mackrodt , Corentin Ravoux , Alessandro Erba Physical Chemistry Chemical Physics, 2018, 20 (24), pp.16615-16624. ⟨10.1039/C8CP02484G⟩ Article dans une revue hal-01943642v1
	The vibrational spectrum of CaCO 3 aragonite: A combined experimental and quantum-mechanical investigation Cédric Carteret , Marco de La Pierre , M. Dossot , Fabien Pascale , Alessandro Erba Journal of Chemical Physics, 2013, 138 (1), ⟨10.1063/1.4772960⟩ Article dans une revue hal-01891700v1
	Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations Anders Østergaard Madsen , Bartolomeo Civalleri , Matteo Ferrabone , Fabien Pascale , Alessandro Erba Acta Crystallographica Section A : Foundations of Crystallography [1968-2013], 2013, 69 (3), pp.309 - 321. ⟨10.1107/S0108767313005011⟩ Article dans une revue hal-01891678v1
	The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study R. Dovesi , M. de La Pierre , Anthony Ferrari , Fabien Pascale , L. Maschio The American Mineralogist, 2011, 96 (11-12), pp.1787 - 1798. ⟨10.2138/am.2011.3804⟩ Article dans une revue hal-01927322v1
	The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study R. Dovesi , M. de La Pierre , Anthony Ferrari , Fabien Pascale , L. Maschio The American Mineralogist, 2011, 96 (11-12), pp.1787 - 1798. ⟨10.2138/am.2011.3804⟩ Article dans une revue hal-01891697v1
	Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca 3 Cr 2 Si 3 O 12 Uvarovite garnet L. Valenzano , Fabien Pascale , M. Ferrero , R. Dovesi International Journal of Quantum Chemistry, 2010, 110 (2), pp.416 - 421. ⟨10.1002/qua.22285⟩ Article dans une revue hal-01891674v1
	Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all-electron simulation with the CRYSTAL06 program A. Meyer , Fabien Pascale , C. Zicovich-Wilson , R. Dovesi International Journal of Quantum Chemistry, 2010, 110 (2), pp.338 - 351. ⟨10.1002/qua.22302⟩ Article dans une revue hal-01891684v1
	Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum Yves Noel , Raffaella Demichelis , Fabien Pascale , Piero Ugliengo , Roberto Orlando Physics and Chemistry of Minerals, 2009, 36 (1), pp.47 - 59. ⟨10.1007/s00269-008-0257-z⟩ Article dans une revue hal-01891672v1
	Ab initio quantum-mechanical simulation of the Raman spectrum of grossular R. Dovesi , L. Valenzano , Fabien Pascale , C. Zicovich-Wilson , R. Orlando Journal of Raman Spectroscopy, 2009, 40 (4), pp.416 - 418. ⟨10.1002/jrs.2144⟩ Article dans une revue hal-01891675v1
	Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface S Tosoni , B. Civalleri , Fabien Pascale , P. Ugliengo Journal of Physics: Conference Series, 2008, 117, ⟨10.1088/1742-6596/117/1/012026⟩ Article dans une revue hal-01891682v1
	Ab initio simulation of the IR spectra of pyrope, grossular, and andradite C. Zicovich-Wilson , F. Torres , Fabien Pascale , L. Valenzano , R. Orlando Journal of Computational Chemistry, 2008, 29 (13), pp.2268 - 2278. ⟨10.1002/jcc.20993⟩ Article dans une revue hal-01891676v1
	Structure, Vibrational Analysis, and Insights into Host−Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations Claudio Marcelo Zicovich-Wilson , María Luisa San-Román , Miguel Angel Camblor , Fabien Pascale , José Sergio Durand-Niconoff Journal of the American Chemical Society, 2007, 129 (37), pp.11512 - 11523. ⟨10.1021/ja0730361⟩ Article dans une revue hal-01891695v1
	Vibrational spectrum of katoite Ca3Al2[(OH)4]3: a periodic ab initio study R. Orlando , J. Torres , Fabien Pascale , P. Ugliengo , C. Zicovich-Wilson The Journal of physical chemistry, 2006, 110, pp.692-701. ⟨10.1021/jp053602j⟩ Article dans une revue hal-00089597v1
	Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO 3 Calcite Loredana Valenzano , Fernando Torres , Klaus Doll , Fabien Pascale , Claudio Zicovich-Wilson Zeitschrift für Physikalische Chemie, 2006, 220 (7_2006), pp.893 - 912. ⟨10.1524/zpch.2006.220.7.893⟩ Article dans une revue hal-01891677v1
	Vibrational Spectrum of Katoite Ca 3 Al 2 [(OH) 4 ] 3 : A Periodic ab Initio Study R. Orlando , F. Torres , Fabien Pascale , P. Ugliengo , C. Zicovich-Wilson Journal of Physical Chemistry B, 2006, 110 (2), pp.692 - 701. ⟨10.1021/jp053602j⟩ Article dans une revue hal-01891705v1
	Quantum mechanical calculation of the OH vibrational frequency in crystalline solids S. Tosoni * , Fabien Pascale , P. Ugliengo , R. Orlando , R. Saunders Molecular Physics, 2005, 103 (18), pp.2549 - 2558. ⟨10.1080/00268970500180808⟩ Article dans une revue hal-01891688v1
	Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study P. Labèguerie , Fabien Pascale , M. Mérawa , C. Zicovich-Wilson , N. Makhouki The European Physical Journal B: Condensed Matter and Complex Systems, 2005, 43 (4), pp.453 - 461. ⟨10.1140/epjb/e2005-00078-6⟩ Article dans une revue hal-01891686v1
	Phonon vibrations frequencies and elastic properties of solid SrFCl. An ab initio study P. Labéguerie , Fabien Pascale , M. Mérawa , C. Zicovich-Wilson , N. Makhouki The European Physical Journal B: Condensed Matter and Complex Systems, 2005, 43, pp.453-461. ⟨10.1140/epjb/e2005-00078-6⟩ Article dans une revue hal-00089577v1
	Vibration Frequencies of Mg 3 Al 2 Si 3 O 12 Pyrope. An ab Initio Study with the CRYSTAL Code Fabien Pascale , Claudio Zicovich-Wilson , Roberto Orlando , Carla Roetti , Piero Ugliengo Journal of Physical Chemistry B, 2005, 109 (13), pp.6146 - 6152. ⟨10.1021/jp050316z⟩ Article dans une revue hal-01891703v1
	Vibration Frequencies of Ca 3 Fe 2 Si 3 O 12 Andradite: An ab Initio Study with the CRYSTAL Code M. Catti , A. Damin , R. Orlando , R. Saunders , R. Dovesi Journal of Physical Chemistry B, 2005, 109 (39), pp.18522 - 18527. ⟨10.1021/jp052991e⟩ Article dans une revue hal-01891702v1
	Quantum mechanical calculation of the OH vibrational frequency in crystalline solids S. Tosoni , Fabien Pascale , P. Ugliengo , R. Orlando , V.R. Saunders Molecular Physics, 2005, 103(18), pp.2549-2558 Article dans une revue hal-00089579v1
	Vibration frequencies of Ca3Fe2Si3O12 andradite. An ab initio study with the CRYSTAL code Fabien Pascale , M. Catti , A. Damin , R. Orlando , V.R. Saunders The Journal of physical chemistry, 2005, 109, pp.18522-18527. ⟨10.1021/jp052991e⟩ Article dans une revue hal-00089580v1
	Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code Fabien Pascale , C. Zicovich-Wilson , R. Orlando , B. Civalleri , R. Dovesi The Journal of physical chemistry, 2005, 109, pp.6146-6152. ⟨10.1021/jp050316z⟩ Article dans une revue hal-00089576v1
	The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code Fabien Pascale , C. Zicovich-Wilson , F. López Gejo , B. Civalleri , R. Orlando Journal of Computational Chemistry, 2004, 25 (6), pp.888 - 897. ⟨10.1002/jcc.20019⟩ Article dans une revue hal-01891696v1
	Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab Initio Study of Mg(OH) 2 and β-Be(OH) 2 Piero Ugliengo , Fabien Pascale , Mohammadou Mérawa , Pierre Labèguerie , Sergio Tosoni Journal of Physical Chemistry B, 2004, 108 (36), pp.13632 - 13637. ⟨10.1021/jp047514v⟩ Article dans une revue hal-01891683v1
	Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity Fabien Pascale , Sergio Tosoni , Claudio Zicovich-Wilson , Piero Ugliengo , Roberto Orlando Chemical Physics Letters, 2004, 396 (4-6), pp.308 - 315. ⟨10.1016/j.cplett.2004.08.047⟩ Article dans une revue hal-01891704v1
	Calculation of the vibration frequencies of ?-quartz: The effect of Hamiltonian and basis set C. Zicovich-Wilson , Fabien Pascale , C. Roetti , R. Saunders , R. Orlando Journal of Computational Chemistry, 2004, 25 (15), pp.1873 - 1881. ⟨10.1002/jcc.20120⟩ Article dans une revue hal-01891679v1
	The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree–Fock and B3-LYP study Fabien Pascale , P. Ugliengo , B. Civalleri , R. Orlando , P. D’arco Journal of Chemical Physics, 2004, 121 (2), pp.1005 - 1013. ⟨10.1063/1.1760075⟩ Article dans une revue hal-01891699v1
	The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation M. Prencipe , Fabien Pascale , C. Zicovich-Wilson , R. Saunders , R. Orlando Physics and Chemistry of Minerals, 2004, 31 (8), pp.559 - 564. ⟨10.1007/s00269-004-0418-7⟩ Article dans une revue hal-01891701v1
	Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study Fabien Pascale , P. Ugliengo , B. Civalleri , R. Orlando , P. D’arco Journal of Chemical Physics, 2002, 117 (11), pp.5337 - 5346. ⟨10.1063/1.1499477⟩ Article dans une revue hal-01891680v1
	Dot ELISA for direct detection of BK virus in urine samples. M. Marrero , Fabien Pascale , M. Alvarez , G. de Saint Maur , E. Rosseau Acta Virologica, 1990, 34 ((6)), pp.563-7 Article dans une revue hal-00814741v1

	A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry Simon B Hengeveld , Mathieu Merabti , Fabien Pascale , Thérèse E Malliavin 6th International Conference on Geometric Science of Information (GSI'23), Aug 2023, Saint Malo, France. pp.520-530, ⟨10.1007/978-3-031-38299-4_54⟩ Communication dans un congrès hal-04183511v1
	Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine Anna Maria Ferrari , Raphaela Demichelis , Fabien Pascale , Alessandro Meyer , Lorenzo Maschio PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010), Oct 2010, Kos, Greece. ⟨10.1063/1.4906741⟩ Communication dans un congrès hal-01891694v1

	The ab initio calculation of the vibrational spectrum of crystalline compounds; the role of symmetry and related computational aspects. Roberto Dovesi , Fabien Pascale , Claudio Zicovich-Wilson Beyond Standard Quantum Chemistry: Applications from Gas to Condensed Phases, 2007 Chapitre d'ouvrage hal-03424491v1

Fabien PASCALE

Présentation

Publications

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states

On the role of the exact Hartree–Fock exchange in determining the Jahn–Teller energy splitting and electronic band gap in the KBF3 (B=Sc, Ti, Fe, Co, Cr and Cu) perovskites. A quantum mechanical investigation

Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3$$ {}_3 $$ as a model system

Catalytic CO 2 Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement

The behavior of water molecules in the nanocavities of the HKUST-1 framework: A combined quantum mechanical and vibrational spectroscopy investigation

Band gap, Jahn‐Teller deformation, octahedra rotation in transition metal perovskites LaTiO3$$ {}_3 $$

The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case

Extraordinary piezoelectric effect induced in two-dimensional rare earth monochalcogenides via reducing system dimensionality

The role of the A monovalent cation in the AVF 3 perovskite series. A quantum mechanical investigation

The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites

How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds

Quantum mechanical simulation of various phases of KVF 3 perovskite

Strategies for the optimization of the structure of crystalline compounds

Hybrid Localized Graph Kernel for Machine Learning Energy-related Properties of Molecules and Solids

Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra

Phase transitions and superexchange mechanism in transition metal compounds. The case of KMnF 3 perovskite

The Superexchange mechanism in crystalline compounds. The case of KMF3(M=Mn, Fe, Co, Ni) perovskites.

Spectroscopic Fingerprints of MgCl 2 /TiCl 4 Nanoclusters Determined by Machine Learning and DFT

Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation

From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach

The CRYSTAL code, 1976–2020 and beyond, a long story

The VN defect in diamond: A quantum mechanical simulation of the vibrational spectra and EPR properties

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

On the Models for the Investigation of Charged Defects in Solids: The Case of the VN – Defect in Diamond

The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond

Scalars, vectors and tensors evolving from slabs to bulk

Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties

The vibrational spectrum of CaCO 3 aragonite: A combined experimental and quantum-mechanical investigation

Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca 3 Cr 2 Si 3 O 12 Uvarovite garnet

Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all-electron simulation with the CRYSTAL06 program

Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum

Ab initio quantum-mechanical simulation of the Raman spectrum of grossular

Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface

Ab initio simulation of the IR spectra of pyrope, grossular, and andradite

Structure, Vibrational Analysis, and Insights into Host−Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations

Vibrational spectrum of katoite Ca3Al2[(OH)4]3: a periodic ab initio study

Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO 3 Calcite

Vibrational Spectrum of Katoite Ca 3 Al 2 [(OH) 4 ] 3 : A Periodic ab Initio Study

Quantum mechanical calculation of the OH vibrational frequency in crystalline solids

Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study

Phonon vibrations frequencies and elastic properties of solid SrFCl. An ab initio study

Vibration Frequencies of Mg 3 Al 2 Si 3 O 12 Pyrope. An ab Initio Study with the CRYSTAL Code

Vibration Frequencies of Ca 3 Fe 2 Si 3 O 12 Andradite: An ab Initio Study with the CRYSTAL Code

Quantum mechanical calculation of the OH vibrational frequency in crystalline solids

Vibration frequencies of Ca3Fe2Si3O12 andradite. An ab initio study with the CRYSTAL code

Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab Initio Study of Mg(OH) 2 and β-Be(OH) 2

Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity

Calculation of the vibration frequencies of ?-quartz: The effect of Hamiltonian and basis set

The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree–Fock and B3-LYP study

The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation

Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study

Dot ELISA for direct detection of BK virus in urine samples.

A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry

Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine

The ab initio calculation of the vibrational spectrum of crystalline compounds; the role of symmetry and related computational aspects.