Patrizia Calaminici

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Soavtorji

Dennis R. SalahubProfessor Emeritus of Chemistry, University of CalgaryPreverjeni e-poštni naslov na ucalgary.ca
Gerald GeudtnerPreverjeni e-poštni naslov na cinvestav.mx
José Manuel Vásquez-PérezUniversidad Autónoma del Estado de HidalgoPreverjeni e-poštni naslov na uaeh.edu.mx
Roberto Flores-MorenoUniversidad de Guadalajara - Departamento de Quimica, MexicoPreverjeni e-poštni naslov na academicos.udg.mx
VICTOR DANIEL DOMINGUEZ SORIAProfesor UAM-APreverjeni e-poštni naslov na azc.uam.mx
Nino RussoUniversità della CalabriaPreverjeni e-poštni naslov na unical.it
Heriberto Cruz-MartínezInstituto Tecnológico del Valle de Etla - TecNMPreverjeni e-poštni naslov na itvalletla.edu.mx
Bernardo Antonio Zúñiga GutiérrezDepartamento de Química, Universidad de Guadalajara, México.Preverjeni e-poštni naslov na academicos.udg.mx
Alberto VelaDepartment of Chemistry, Cinvestav, MexicoPreverjeni e-poštni naslov na cinvestav.mx
Omar Solorza FeriaCINVESTAVPreverjeni e-poštni naslov na cinvestav.mx
Luis López-SosaDepartamento de Química (Cinvestav)Preverjeni e-poštni naslov na uabc.edu.mx
Tzonka MinevaInstitut Charles Gerhardt Montpellier, UMR5253 CNRS/ENSCM/UMPreverjeni e-poštni naslov na enscm.fr
Shiv N KhannaCommonwealth Professor, Virginia Commonwealth UniversityPreverjeni e-poštni naslov na vcu.edu
Jorge M. del CampoFacultad de Química, UNAMPreverjeni e-poštni naslov na unam.mx
Zeferino Gómez-SandovalUniversidad de ColimaPreverjeni e-poštni naslov na ucol.mx
Aurelio Álvarez-IbarraPreverjeni e-poštni naslov na cinvestav.mx
Daniel Mejia-RodriguezPNNL; University of Florida; CinvestavPreverjeni e-poštni naslov na pnnl.gov
Jiří HostašAssistant Research OfficerPreverjeni e-poštni naslov na nrc-cnrc.gc.ca
Alain TchagangSenior Research Scientist, National Research Council, CanadaPreverjeni e-poštni naslov na nrc-cnrc.gc.ca
Maicon Pierre LourençoAdjunct professor, Universidade Federal do Espírito SantoPreverjeni e-poštni naslov na ufes.br

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Patrizia Calaminici

Chemistry Department, Cinvestav, MEXICO

Preverjeni e-poštni naslov na cinvestav.mx - Domača stran

Auxiliary DFT Constrained minimization and TS search QMMM 2nd energy derivatives


Naslov Razvrsti po navedbah Razvrsti po letniku Razvrsti po naslovu	Navedeno Navedeno	Leto
Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems P Calaminici, F Janetzko, AM Köster, R Mejia-Olvera, B Zuniga-Gutierrez The journal of chemical physics 126 (4), 2007	318	2007
Structure and stability of small copper clusters K Jug, B Zimmermann, P Calaminici, AM Köster The Journal of chemical physics 116 (11), 4497-4507, 2002	282	2002
DeMon2k G Geudtner, P Calaminici, J Carmona‐Espíndola, JM del Campo, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 548-555, 2012	211	2012
A density functional study of small copper clusters Cun (n≤5) AM Calaminici, Patriza, Köster, N Russo, DR Salahub J. Chem. Phys 105, 9546, 1996	206	1996
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ... Physical chemistry chemical physics 24 (47), 28700-28781, 2022	188	2022
Density functional calculations of molecular polarizabilities and hyperpolarizabilities P Calaminici, K Jug, AM Köster The Journal of chemical physics 109 (18), 7756-7763, 1998	157	1998
DeMon2K, Version 3 AM Koster, G Geudtner, P Calaminici, ME Casida, VD Dominguez, ... The deMon Developers, Cinvestav: Mexico City, Mexico, 2011	121	2011
Calculation of macroscopic linear and nonlinear optical susceptibilities for the naphthalene, anthracene and meta-nitroaniline crystals H Reis, MG Papadopoulos, P Calaminici, K Jug, AM Köster Chemical Physics 261 (3), 359-371, 2000	107	2000
On the Ground State of Pd₁₃ AM Köster, P Calaminici, E Orgaz, DR Roy, JU Reveles, SN Khanna Journal of the American Chemical Society 133 (31), 12192-12196, 2011	85	2011
Comparison of static polarizabilities of and clusters P Calaminici, AM Köster, A Vela, K Jug The Journal of Chemical Physics 113 (6), 2199-2202, 2000	85	2000
Electronic and vibrational polarizabilities and hyperpolarizabilities of azoles: a comparative study of the structure− polarization relationship K Jug, S Chiodo, P Calaminici, A Avramopoulos, MG Papadopoulos The Journal of Physical Chemistry A 107 (20), 4172-4183, 2003	72	2003
Static polarizabilities of clusters: An all-electron density functional study P Calaminici, K Jug, AM Köster The Journal of chemical physics 111 (10), 4613-4620, 1999	72	1999
Assessment of density functional theory optimized basis sets for gradient corrected functionals to transition metal systems: the case of small Nin (n⩽ 5) clusters G López Arvizu, P Calaminici The Journal of chemical physics 126 (19), 2007	67	2007
Structure and vibrations from density functional theory, Franck–Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum P Calaminici, AM Köster, T Carrington Jr, PN Roy, N Russo, DR Salahub The Journal of Chemical Physics 114 (9), 4036-4044, 2001	65	2001
Nature of Valence Transition and Spin Moment in Ag_nV⁺ Clusters VM Medel, AC Reber, V Chauhan, P Sen, AM Köster, P Calaminici, ... Journal of the American Chemical Society 136 (23), 8229-8236, 2014	61	2014
The discovery of unexpected isomers in sodium heptamers by Born–Oppenheimer molecular dynamics JM Vásquez-Pérez, GUG Martínez, AM Köster, P Calaminici The Journal of chemical physics 131 (12), 2009	53	2009
Molecular simulations with in-deMon2k QM/MM, a tutorial-review A de La Lande, A Alvarez-Ibarra, K Hasnaoui, F Cailliez, X Wu, T Mineva, ... Molecules 24 (9), 1653, 2019	52	2019
Parallelization of the deMon2k code G Geudtner, F Janetzko, AM Köster, A Vela, P Calaminici Journal of computational chemistry 27 (4), 483-490, 2006	52	2006
First-principle calculations of large fullerenes P Calaminici, G Geudtner, AM Köster Journal of Chemical Theory and Computation 5 (1), 29-32, 2009	51	2009
The deMon developers AM Köster, P Calaminici, ME Casida, R Flores-Moreno, G Geudtner, ... Cinvestav: Mexico City, 2006	51	2006

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