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1

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

Demichelis, Raffaella, Noël, Yves, D’Arco, Philippe, Rérat, Michel, Zicovich-Wilson, Claudio M., Dovesi, Roberto

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 1.71 MB

english, 2011

2

Calculation of the dielectric constant ɛ and first nonlinear susceptibility χ[sup (2)] of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree–Fock and coupled perturbed Kohn–Sham schemes as implemented in the CRYSTAL code

Lacivita, Valentina, Rérat, Michel, Kirtman, Bernard, Ferrero, Mauro, Orlando, Roberto, Dovesi, Roberto

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 673 KB

english, 2009

3

A theoretical study of stability, electronic, and optical properties of GeC and SnC

Pandey, Ravindra, Rérat, Michel, Darrigan, Clovis, Causà, Mauro

Journal:

Journal of Applied Physics

Year:

2000

Language:

english

File:

PDF, 295 KB

english, 2000

4

Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method

Maschio, Lorenzo, Kirtman, Bernard, Orlando, Roberto, Rèrat, Michel

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 515 KB

english, 2012

5

Dynamic dipole polarizabilities for a lithium isoelectronic series in their ground and two first doublet excited states

Mérawa, Mohammadou, Rérat, Michel

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 456 KB

english, 1998

6

Polarization of one-dimensional periodic systems in a static electric field: Sawtooth potential treatment revisited

Kirtman, Bernard, Ferrero, Mauro, Rérat, Michel, Springborg, Michael

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 623 KB

english, 2009

7

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory

Maschio, Lorenzo, Kirtman, Bernard, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 395 KB

english, 2013

8

Brillouin Spectroscopy, Calculated Elastic and Bond Properties of GaAsO 4

Bhalerao, Gopalkrishna M., Cambon, Olivier, Haines, Julien, Levelut, Claire, Mermet, Alain, Sirotkin, Sergey, Ménaert, Bertrand, Debray, Jérôme, Baraille, Isabelle, Darrigan, Clovis, Rérat, Michel

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 2.00 MB

english, 2010

9

First-principles study of stability, band structure, and optical properties of the ordered Ge[sub 0.50]Sn[sub 0.50] alloy

Pandey, Ravindra, Rérat, Michel, Causà, Mauro

Journal:

Applied Physics Letters

Year:

1999

Language:

english

File:

PDF, 231 KB

english, 1999

10

Long-range coefficients for the low-lying electronic states of BeLi and Be[sub 2]

Bégué, Didier, Mérawa, Mohammadou, Rérat, Michel, Pouchan, Claude

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 410 KB

english, 1999

11

The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the periodic coupled perturbed Hartree–Fock/Kohn–Sham scheme

Ferrero, Mauro, Civalleri, Bartolomeo, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 608 KB

english, 2009

12

Ab initio calculations of dipole polarizabilities of Na and K in their 3[sup 2]D-state and determination of long-range coefficients for S+D molecular states of Na[sub 2], K[sub 2], and NaK

Rérat, Michel, Mérawa, Mohammadou, Honvault-Bussery, Béatrice

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 368 KB

english, 1998

13

Dipole polarizabilities of Na and long-range coefficients for various molecular states of Na[sub 2]

Mérawa, Mohammadou, Rérat, Michel

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 348 KB

english, 1997

14

Nonlinear optical properties of H2 and D2

Bishop, David M., Pipin, Janusz, Rérat, Michel

Journal:

The Journal of Chemical Physics

Year:

1990

Language:

english

File:

PDF, 713 KB

english, 1990

15

Higher-order polarizabilities for the helium isoelectronic series

Bishop, David M., Rérat, Michel

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 429 KB

english, 1989

16

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

Ferrero, Mauro, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 345 KB

english, 2008

17

Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method

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

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 514 KB

english, 2012

18

Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

Ferrero, Mauro, Rérat, Michel, Kirtman, Bernard, Dovesi, Roberto

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 524 KB

english, 2008

19

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments

Maschio, Lorenzo, Kirtman, Bernard, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 785 KB

english, 2013

20

Calculation of the static electronic second hyperpolarizability or χ[sup (3)] tensor of three-dimensional periodic compounds with a local basis set

Orlando, Roberto, Ferrero, Mauro, Rérat, Michel, Kirtman, Bernard, Dovesi, Roberto

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 459 KB

english, 2009

21

Comment on “Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method” [J. Chem. Phys. 137, 204113 (2012)]

Maschio, Lorenzo, Kirtman, Bernard, Rérat, Michel, Orlando, Roberto, Dovesi, Roberto

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 409 KB

english, 2013

22

Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how finite oligomer chains tend to the infinite periodic polymer

Lacivita, Valentina, Rèrat, Michel, Orlando, Roberto, Ferrero, Mauro, Dovesi, Roberto

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 366 KB

english, 2012

23

AIP Conference Proceedings [AIP INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009) - Rhodes, Greece (29 September–4 October 2009)] - Polarizability and charge density distribution in crystalline urea

Ferrero, Mauro, Civalleri, Bartolomeo, Rérat, Michel

Year:

2012

Language:

english

File:

PDF, 260 KB

english, 2012

24

[AIP COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1 - ()] AIP Conference Proceedings - Coupled Perturbed Hartree-Fock Calculation of the Static Polarizability for Periodic Systems: Implementation in the CRYSTAL Code

Ferrero, M., Rérat, Michel, Orlando, R., Dovesi, R., Simos, Theodore E., Maroulis, George

Year:

2007

Language:

english

File:

PDF, 301 KB

english, 2007

25

The CRYSTAL code, 1976â2020 and beyond, a long story

Dovesi, Roberto, Pascale, Fabien, Civalleri, Bartolomeo, Doll, Klaus, Harrison, Nicholas M., Bush, Ian, DâArco, Philippe, NoÃ«l, Yves, RÃ©rat, Michel, CarbonniÃ¨re, Philippe, CausÃ , Mauro, Salustro

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 4.22 MB

2020