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Mauricio Cafiero
Mauricio Cafiero
University of Wolverhampton
Verified email at rhodes.edu
Title
Cited by
Cited by
Year
Non-Born–Oppenheimer calculations of atoms and molecules
M Cafiero, S Bubin, L Adamowicz
Physical Chemistry Chemical Physics 5 (8), 1491-1501, 2003
1692003
Non-Born-Oppenheimer variational calculations of atoms and molecules with explicitly correlated Gaussian basis functions
S Bubin, M Cafiero, L Adamowicz
Advances in Chemical Physics 131, 377-476, 2005
1122005
Molecular structure in non-Born–Oppenheimer quantum mechanics
M Cafiero, L Adamowicz
Chemical physics letters 387 (1-3), 136-141, 2004
782004
Nonadiabatic calculations of the dipole moments of LiH and LiD
M Cafiero, L Adamowicz
Physical review letters 88 (3), 033002, 2002
592002
Non-Born-Oppenheimer Isotope Effects on the Polarizabilities of H 2
M Cafiero, L Adamowicz
Physical review letters 89 (7), 073001, 2002
542002
Non-Born–Oppenheimer calculations of the polarizability of LiH in a basis of explicitly correlated Gaussian functions
M Cafiero, L Adamowicz
The Journal of chemical physics 116 (13), 5557-5564, 2002
342002
Aromatic interactions in the binding of ligands to HMGCoA reductase
EA Kee, MC Livengood, EE Carter, M McKenna, M Cafiero
The Journal of Physical Chemistry B 113 (44), 14810-14815, 2009
302009
Examination of tyrosine/adenine stacking interactions in protein complexes
KL Copeland, SJ Pellock, JR Cox, ML Cafiero, GS Tschumper
The Journal of Physical Chemistry B 117 (45), 14001-14008, 2013
262013
Non–Born–Oppenheimer calculations of the ground state of H3
M Cafiero, L Adamowicz
International Journal of Quantum Chemistry 107 (14), 2679-2686, 2007
252007
Accurate Born–Oppenheimer calculations of the low‐lying c3Σ and a3Σ excited states of helium dimer
M Pavanello, M Cafiero, S Bubin, L Adamowicz
International Journal of Quantum Chemistry 108 (12), 2291-2298, 2008
212008
Evaluation of DFT methods for computing the interaction energies of homomolecular and heteromolecular dimers of monosubstituted benzene
A Godfrey‐Kittle, M Cafiero
International journal of quantum chemistry 106 (9), 2035-2043, 2006
202006
Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD
M Cafiero, L Adamowicz, M Duran, JM Luis
Journal of Molecular Structure: THEOCHEM 633 (2-3), 113-122, 2003
202003
Effects of implicit solvent and relaxed amino acid side chains on the MP2 and DFT calculations of ligand–protein structure and electronic interaction energies of dopaminergic …
DJ Bigler, LW Peterson, M Cafiero
Computational and Theoretical Chemistry 1051, 79-92, 2015
192015
Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians
M Cafiero, L Adamowicz
Chemical physics letters 335 (5-6), 404-408, 2001
182001
Non-Born–Oppenheimer molecular structure and one-particle densities for
M Cafiero, L Adamowicz
The Journal of chemical physics 122 (18), 184305, 2005
172005
Analytical gradients for Singer's multicenter n‐electron explicitly correlated Gaussians
M Cafiero, L Adamowicz
International Journal of Quantum Chemistry 82 (4), 151-159, 2001
162001
Design, modeling and synthesis of 1, 2, 3-triazole-linked nucleoside-amino acid conjugates as potential antibacterial agents
SN Malkowski, CF Dishuck, GG Lamanilao, CP Embry, CS Grubb, ...
Molecules 22 (10), 1682, 2017
132017
A correlation functional for use with exact exchange in Kohn–Sham density functional theory
M Cafiero
Chemical physics letters 418 (1-3), 126-131, 2006
132006
Ab initio study of electronic interaction energies and desolvation energies for dopaminergic ligands in the catechol-O-methyltransferase active site
AK Hatstat, M Morris, LW Peterson, M Cafiero
Computational and Theoretical Chemistry 1078, 146-162, 2016
122016
Evaluation of density functional theory methods for the electronic interactions between indole and substituted benzene: Applications to horseradish peroxidase
K Van Sickle, LM Culberson, JL Holzmacher, M Cafiero
International Journal of Quantum Chemistry 107 (6), 1523-1531, 2007
122007
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