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Patrizia Calaminici
Patrizia Calaminici
Chemistry Department, Cinvestav, MEXICO
Email verificata su cinvestav.mx - Home page
Titolo
Citata da
Citata da
Anno
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
3232007
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
2782002
DeMon2k
G Geudtner, P Calaminici, J Carmona‐Espíndola, JM del Campo, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 548-555, 2012
2062012
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
2031996
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
1832022
Density functional calculations of molecular polarizabilities and hyperpolarizabilities
P Calaminici, K Jug, AM Köster
The Journal of chemical physics 109 (18), 7756-7763, 1998
1601998
DeMon2K, Version 3
AM Koster, G Geudtner, P Calaminici, ME Casida, VD Dominguez, ...
The deMon Developers, Cinvestav: Mexico City, Mexico, 2011
1242011
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
1082000
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
862000
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
852011
Static polarizabilities of Nan (n⩽ 9) clusters: An all-electron density functional study
P Calaminici, K Jug, AM Köster
The Journal of chemical physics 111 (10), 4613-4620, 1999
741999
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
722003
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
652007
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
652001
Nature of Valence Transition and Spin Moment in AgnV+ Clusters
VM Medel, AC Reber, V Chauhan, P Sen, AM Köster, P Calaminici, ...
Journal of the American Chemical Society 136 (23), 8229-8236, 2014
612014
Parallelization of the deMon2k code
G Geudtner, F Janetzko, AM Köster, A Vela, P Calaminici
Journal of computational chemistry 27 (4), 483-490, 2006
552006
First-principle calculations of large fullerenes
P Calaminici, G Geudtner, AM Köster
Journal of Chemical Theory and Computation 5 (1), 29-32, 2009
542009
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
532009
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
512019
The deMon developers
AM Köster, P Calaminici, ME Casida, R Flores-Moreno, G Geudtner, ...
Cinvestav: Mexico City, 2006
512006
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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