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1

Quantum-mechanical condensed matter simulations with CRYSTAL

Dovesi, Roberto, Erba, Alessandro, Orlando, Roberto, Zicovich-Wilson, Claudio M., Civalleri, Bartolomeo, Maschio, Lorenzo, Rérat, Michel, Casassa, Silvia, Baima, Jacopo, Salustro, Simone, Kirtman, Ber

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2018

Language:

english

File:

PDF, 6.38 MB

english, 2018

2

Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT

Bahers, Tangui Le, Rérat, Michel, Sautet, Philippe

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.36 MB

english, 2014

3

A quantum-mechanical calculation of the dynamic structure factors of magnesium difluoride

Patrick Azavant, Albert Lichanot, Michel Rerat, Cesare Pisani

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 784 KB

english, 1996

4

Compton profiles and polarizability as two similar probes of the electronic structure of 14 electron diatomic molecules: An ab initio study

Mohammadou Mérawa, Michel Rérat, Albert Lichanot

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 242 KB

english, 1999

5

Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems

Clovis Darrigan, Michel Rérat, Giuseppe Mallia, Roberto Dovesi

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 246 KB

english, 2003

6

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

Mauro Ferrero, Michel Rérat, Roberto Orlando, Roberto Dovesi

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 148 KB

english, 2008

7

Dipole Polarizabilities of Li, C, and O and Long-Range Coefficients for Various Molecular States of Li2, CO, and O2

Michel Rérat, Béatrice Bussery, Monique Frécon

Journal:

Journal of Molecular Spectroscopy

Year:

1997

Language:

english

File:

PDF, 286 KB

english, 1997

8

Elastic properties in BeO. An ab initio Hartree-Fock calculation

Albert Lichanot, Michel Rerat

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 516 KB

english, 1993

9

Long-range coefficients for the low-lying electronic states of LiB

Claude Pouchan, Michel Rérat

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 432 KB

english, 1996

10

Long-range dispersion coefficients for the low-lying electronic states of Mg2 from the calculation of the frequency-dependent dipole polarizabilities of Mg in its ground and excited states

Mohammadou Mérawa, Didier Bégué, Michel Rérat, Claude Pouchan

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 111 KB

english, 2001

11

Compton profiles of the isoelectronic BeO and BN molecules: an ab initio study

Michel Rérat, Albert Lichanot

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 531 KB

english, 1996

12

Dynamic polarizability and hyperpolarizability for the 14 electron molecules CO and BF

Mohammadou Mérawa, Didier Bégué, Michel Rérat, Claude Pouchan

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 244 KB

english, 1997

13

Intramolecular dependence of the frequency-dependent polarizabilities of K2(a3Σu+) and van der Waals dispersion coefficients for X+K2, X2+K and X2+K2 (X=Li,Na,K)

Mohammadou Mérawa, Michel Rérat, Béatrice Bussery-Honvault

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 149 KB

english, 2003

14

Polarizabilities of carbon nanotubes: Importance of the crystalline orbitals relaxation in presence of an electric field

Daniel Ehinon, Isabelle Baraille, Michel Rérat

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 611 KB

english, 2011

15

Equivariant Morse theory of theN-body problem: Application to potential surfaces in chemistry

Daniel Liotard, Michel Rérat

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1993

Language:

english

File:

PDF, 921 KB

english, 1993

16

A quantum chemical method for the calculation of dynamic structure factors: Applications to silicon, magnesium oxide and beryllium oxide

Patrick Azavant, Albert Lichanot, Michel Rerat, Max Chaillet

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1994

Language:

english

File:

PDF, 664 KB

english, 1994

17

First-principles study of the optical properties of BeO in its ambient and high-pressure phases

David Groh, Ravindra Pandey, Munima B. Sahariah, Emilie Amzallag, Isabelle Baraille, Michel Rérat

Journal:

Journal of Physics and Chemistry of Solids

Year:

2009

Language:

english

File:

PDF, 577 KB

english, 2009

18

Excited states dipole polarizabilities of calcium atom and long-range dispersion coefficients for the low-lying electronic states of Ca2 and CaMg

Mohammadou Mérawa, Claire Tendero, Michel Rérat

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 96 KB

english, 2001

19

Theoretical treatment of the electronic circular dichroism spectrum and the optical rotatory power of H2S2

Marjorie Pericou-Cayere, Michel Rerat, Alain Dargelos

Journal:

Chemical Physics

Year:

1998

Language:

english

File:

PDF, 170 KB

english, 1998

20

Topology of potential hypersurfaces of two, three and four dipoles interacting at long distances

Michel Rérat, Michel Gélize, Daniel Liotard

Journal:

Journal of Mathematical Chemistry

Year:

1997

Language:

english

File:

PDF, 442 KB

english, 1997

21

Frequency-dependent dipole and quadrupole polarizabilities for the ground state of boron

Pouchan, Claude, Rerat, Michel, Maroulis, George

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

1997

Language:

english

File:

PDF, 103 KB

english, 1997

22

Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme

Ferrabone, Matteo, Kirtman, Bernard, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 246 KB

english, 2011

23

Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method

Matteo Ferrabone, Bernard Kirtman, Valentina Lacivita, Michel Rérat, Roberto Orlando, Roberto Dovesi

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 425 KB

english, 2012

24

Ti vacancies on the (001) surface of TiS2 detected by scanning tunneling microscopy: A combined experimental and theoretical study

Emilie Amzallag, Hervé Martinez, Isabelle Baraille, Michel Rérat, Michel Loudet, Danielle Gonbeau

Journal:

Solid State Sciences

Year:

2007

Language:

english

File:

PDF, 534 KB

english, 2007

25

Preliminary X-ray diffraction studies on lobster ATP: l-Arginine phosphotransferase

Jean Berthou, Claude Rérat, Berthe Rérat, Alain Gadet, Roger Fourme, Michel Renaud, Christine Dubord, Louise-Anne Pradel, Claude Roustan, Nguyen van Thoai

Journal:

Journal of Molecular Biology

Year:

1975

Language:

english

File:

PDF, 1.26 MB

english, 1975

26

Intramolecular dependence of the frequency dependent polarizabilities of Li 2 (a 3 Σ +u ) and Na 2 (a 3 Σ +u ) and van der Waals dispersion coefficients for atom-diatom and diatom-diatom alkali dimers

RÉRAT, MICHEL, BUSSERY-HONVAULT, BÉATRICE

Journal:

Molecular Physics

Year:

2003

Language:

english

File:

PDF, 643 KB

english, 2003

27

First-principles optical response of semiconductors and oxide materials

Bernasconi, Leonardo, Tomić, Stanko, Ferrero, Mauro, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto, Harrison, Nicholas M.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 254 KB

english, 2011

28

The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation

El-Kelany, Khaled E., Ferrabone, Matteo, Rérat, Michel, Carbonnière, Philippe, Zicovich-Wilson, Claudio M., Dovesi, Roberto

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.74 MB

english, 2013

29

First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites

Sophia, Gustavo, Baranek, Philippe, Sarrazin, Christian, Rérat, Michel, Dovesi, Roberto

Journal:

Phase Transitions

Year:

2013

Language:

english

File:

PDF, 500 KB

english, 2013

30

Ab initio self-consistent calculations of the Compton profiles and polarizabilities of diamond and cubic boron nitride

Ayma, David, Rérat, Michel, Lichanot, Albert

Journal:

Journal of Physics Condensed Matter

Year:

1998

Language:

english

File:

PDF, 232 KB

english, 1998

31

Prediction of electronic (hyper)polarizabilities of titania nanotubes: A DFT periodic study

Ferrari, Anna Maria, Lessio, Martina, Rérat, Michel

Journal:

Computational Materials Science

Year:

2013

Language:

english

File:

PDF, 761 KB

english, 2013

32

Évaluation de l’impact de la sclérose en plaques sur les aidants en fonction de l’ancienneté de l’annonce du diagnostic : l’étude REPIT

Donze, Cécile, Mekies, Claude, Montreuil, Michèle, Pittion-Vouyovitch, Sophie, Ramelli, Anne-Laure, Behier, Marie-Sophie, Rerat, Karin

Journal:

Revue Neurologique

Year:

2012

Language:

french

File:

PDF, 66 KB

french, 2012

33

in its monoclinic and hexagonal phases

He, Haiying, Orlando, Roberto, Blanco, Miguel A., Pandey, Ravindra, Amzallag, Emilie, Baraille, Isabelle, Rérat, Michel

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 235 KB

english, 2006

34

Ab Initio Self-Consistent Calculations of the Polarizability and Related Functions of Cubic SiC

Ayma, David, Lichanot, Albert, Rérat, Michel

Journal:

Journal of Physical Chemistry B

Year:

1999

Language:

english

File:

PDF, 64 KB

english, 1999

35

, As) isomorph compounds: A DFT study

Labéguerie, Pierre, Harb, Moussab, Baraille, Isabelle, Rérat, Michel

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 277 KB

english, 2010

36

to the presence of an external static electric field: A density functional theory study

Harb, Moussab, Labéguerie, Pierre, Baraille, Isabelle, Rérat, Michel

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 284 KB

english, 2009

37

Time-dependent gauge-invariant approach to the calculation of dynamic hyperpolarizabilities: Application to FH and LiH

Rérat, Michel, Mérawa, Mohammadou, Pouchan, Claude

Journal:

Physical Review A

Year:

1992

Language:

english

File:

PDF, 403 KB

english, 1992

38

P states of He

Rérat, Michel, Pouchan, Claude

Journal:

Physical Review A

Year:

1994

Language:

english

File:

PDF, 215 KB

english, 1994

39

Evaluating dynamic multipole polarizabilities and van der Waals dispersion coefficients of two-electron systems with a quantum Monte Carlo calculation: A comparison with some ab initio calculations

Caffarel, Michel, Rérat, Michel, Pouchan, Claude

Journal:

Physical Review A

Year:

1993

Language:

english

File:

PDF, 718 KB

english, 1993

40

S metastable states of helium

Rérat, Michel, Caffarel, Michel, Pouchan, Claude

Journal:

Physical Review A

Year:

1993

Language:

english

File:

PDF, 194 KB

english, 1993

41

Performance of a gauge-invariant method on calculated dynamic polarizabilities

Rérat, Michel, Mérawa, Mohammadou, Pouchan, Claude

Journal:

Physical Review A

Year:

1992

Language:

english

File:

PDF, 202 KB

english, 1992

42

states of Li

Mérawa, Mohammadou, Rérat, Michel, Pouchan, Claude

Journal:

Physical Review A

Year:

1994

Language:

english

File:

PDF, 262 KB

english, 1994

43

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

Ferrari, Anna Maria, Orlando, Roberto, Rérat, Michel

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 3.01 MB

english, 2015

44

First-principles calculations of nonlinear optical susceptibility of inorganic materials

Rérat, Michel, Cheng, Wen-Dan, Pandey, Ravindra

Journal:

Journal of Physics Condensed Matter

Year:

2001

Language:

english

File:

PDF, 99 KB

english, 2001

45

Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham scheme

Rérat, Michel, Maschio, Lorenzo, Kirtman, Bernard, Civalleri, Bartolomeo, Dovesi, Roberto

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 886 KB

english, 2015

46

Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme

Lacivita, Valentina, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto, D’Arco, Philippe

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2016

Language:

english

File:

PDF, 1.23 MB

english, 2016

47

Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals

Salustro, Simone, Maschio, Lorenzo, Kirtman, Bernard, Rérat, Michel, Dovesi, Roberto

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.17 MB

english, 2016

48

Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization

El-Kelany, Khaled Elsayed, Carbonniere, Philippe, Erba, Alessandro, Sotiropoulos, Jean-Marc, Rérat, Michel

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 614 KB

english, 2016

49

Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids

Otero, Nicolás, El-kelany, Khaled E., Pouchan, Claude, Rérat, Michel, Karamanis, Panaghiotis

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 9.04 MB

english, 2016

50

Exploring the Linear Optical Properties of Borazine (B 3 N 3 ) Doped Graphenes. 0D Flakes vs 2D Sheets

Otero, Nicolás, Karamanis, Panaghiotis, El-Kelany, Khaled E., Rérat, Michel, Maschio, Lorenzo, Civalleri, Bartolomeo, Kirtman, Bernard

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 6.32 MB

english, 2017

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