|
Exact relation between density matrix and density functional |
|
theory for K plus L closed shells in a bare Coulomb field |
| N. H. March, R. Santamaria,
Phys. Rev. A38, 5002-5006 (1988) |
|
 |
|
Generalized statistical approach to the study of interatomic
interactions |
| R. Santamaria, M. Berrondo, O. Novaro, E. S. Kryachko,
Int. Jour. Quant. Chem. 35, 267-275 (1989) |
|
|
|
Electron and kinetic energy densities for an arbitrarily closed shell in |
|
a bare coulomb field from s-state densities |
| N. H. March, R. Santamaria,
Phys. Rev. A39, 2835-2837 (1989) |
|
|
|
Relation between kinetic and exchange energies in a relativistic |
|
inhomogeneous electron liquid |
| N. H. March, R. Santamaria,
Phys. Chem. Liq. 19, 187-188 (1989) |
|
|
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Kinetic energy density as a function of subshell electron densities |
| R. Santamaria, N. H. March,
Jour. Molec. Struct. (Theochem) 205, 35-41 (1990) |
|
|
|
Non-local relation between kinetic and exchange energy densities |
|
in Hartree-Fock theory |
| N. H. March, R. Santamaria,
Int. Jour. Quant. Chem. 39, 585-592 (1991) |
|
|
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Effects of exchange on equilibrium bond lengths of heavy, almost spherical, |
|
tetrahedral molecules XH4 |
| S. A. Egorov, N. H. March, R. Santamaria,
Int. Jour. Quant. Chem. 42, 1641-1649 (1992) |
|
|
|
Theoretical study of the geometric structures and energetic properties |
|
of anionic clusters Agn- (n=2 to 6) |
| I. G. Kaplan, R. Santamaria, O. Novaro,
Int. Jour. Quant. Chem. S27, 743-753 (1993) |
|
|
|
A comparative theoretical study of stable geometries and energetic |
|
properties of small silver clusters |
| R. Santamaria, I. G. Kaplan, O. Novaro,
Chem. Phys. Lett. 218, 395-400 (1994) |
|
|
|
Structural and electronic property changes of the nucleic acid bases |
|
upon base pair formation |
| R. Santamaria, A. Vázquez,
Jour. Compt. Chem. 15, 981-996 (1994) |
|
|
|
Structures and energetic properties of B-DNA nucleotides |
| R. Santamaria, A. Quiróz-Gutiérrez, C. Juárez,
Jour. Molec. Struct.
(Theochem) 357, 161-170 (1995) |
|
|
|
Non-additive forces in atomic clusters. The case of Agn |
| I. G. Kaplan, R. Santamaria, O. Novaro,
Molec. Phys. 84, 105-114 (1995) |
|
|
|
On the test of different atomic exchange functionals |
| R. Santamaria, I. G. Kaplan, O. Novaro,
Int. Jour. Quant. Chem. 56, 307-316 (1995) |
|
|
|
Nonadditive interactions and the relative stability of neutral and anionic |
|
silver clusters |
| I. G. Kaplan, R. Santamaria, O. Novaro,
Int. Jour. Quant. Chem. 55, 237-243 (1995) |
|
|
|
Size effects and the role of nonadditive forces in neutral and anionic |
|
silver-cluster stability |
| I. G. Kaplan, R. Santamaria, O. Novaro,
Surf. Rev. & Lett. 3, 235-239 (1996) |
|
|
|
Design of an exchange functional with correct asymptotics |
| R. Santamaria,
Int. Jour. Quant. Chem. 61, 891-898 (1997) |
|
|
|
Ab-initio model potentials and their application to the thermal stability |
|
of metal clusters |
| I. G. Kaplan, I. L. Garzón, R. Santamaria, B. S. Vaisberg, O. Novaro,
Jour. Molec. Struct. |
| (Theochem) 398-399, 333-340 (1997) |
|
|
|
Ab-initio model potential and molecular dynamics simulation
of Ag6 clusters |
| I. L. Garzón, I. G. Kaplan, R. Santamaria, B. S. Vaisberg, O. Novaro,
Z. fur Phys. D40, 202-205 (1997) |
|
|
|
Molecular electrostatic potentials and Mulliken charge populations |
|
of DNA mini-sequences |
| R. Santamaria, G. Cocho, L. Corona, E. González,
Chem. Phys. 227, 317-329 (1998) |
|
|
|
Molecular dynamics study of the Ag6 cluster using an ab-initio many-body |
|
model potential |
| I. L. Garzón, I. G. Kaplan, R. Santamaria, O. Novaro,
Jour. Chem. Phys. 109, 2176-2184 (1998) |
|
|
|
Vibrational spectra of nucleic acid bases and their Watson-Crick pair complexes |
| R. Santamaria, E. Charro, A. Zacarías, M. Castro,
Jour. Comput. Chem. 20, 511-530 (1999) |
|
|
|
DFT study of the interaction of the HZSM-5 zeolite with the benzene molecule |
| I. P. Zaragoza, J. M. Martínez-Magadán, R. Santamaria, D. Dixon, M. Castro,
Int. Jour. Quant. Chem. |
| 80, 125-132 (2000) |
|
|
|
Promotional effect of Co or Ni impurity in the catalytic activity of MoS2: |
|
an electronic structure study |
| R. Gómez-Balderas, J. M. Martínez-Magadán, R. Santamaria, C. Amador,
Int. Jour. Quant. Chem. |
| 80, 406-415 (2000) |
|
|
|
The catalytic cracking of hydrocarbons: paraffins in the HZSM-5 zeolite |
| J. M. Martínez-Magadán, S. Melendez-Mercado, R. Santamaria,
ChemPhysChem 2, 694-700 (2001) |
|
|
|
Building wavefunctions for large molecules from their fragments |
| R. Santamaria, J. A. Mondragón-Sánchez, M. A. Cunningham,
Phys. Rev. A64, 042501 (2001) |
|
|
|
The cracking of n-heptane in the gas-phase state and in the HZSM-5 zeolite: |
|
a quantum molecular dynamics study |
| I. P. Zaragoza, R. Santamaria,
Molec. Phys. 100, 3139-3145 (2002) |
|
|
|
Endohedral confinement of molecular hydrogen |
| J. Soullard, R. Santamaria, S. A. Cruz,
Chem. Phys. Lett. 391, 187-190 (2004) |
|
|
|
Selectivity of a model zeolite ring over hydrocarbons with different symmetry, |
|
traveling with different orientations and speeds |
| I. P. Zaragoza, L. A. García-Serrano, R. Santamaria,
Jour. Phys. Chem. B109, 705-710 (2005) |
|
|
|
The atomization process of endohedrally confined hydrogen molecules |
| R. Santamaria, J. Soullard,
Chem. Phys. Lett. 414, 483-488 (2005) |
|
|
|
Structural and electronic changes of cytosine upon addition of atomic sulfur |
| P. Mollinedo-Rosado, R. Santamaria,
Jour. Molec. Struct. (Theochem) 805, 111-117 (2007) |
|
|
|
Pressure and size effects in endohedrally confined hydrogen clusters |
| J. Soullard, R. Santamaria, J. Jellinek,
Jour. Chem. Phys. 128, 064316 (2008) (7 pages) |
|
|
|
The interaction of vanadyl porphyrin with the HY zeolite surface |
| I. P. Zaragoza-Rivera, R. Santamaria, R. Salcedo,
Jour. Molec. Catal. A: Chemical 307, 64-70 (2009) |
|
|
|
Thermal behavior of a 13-molecule hydrogen cluster under pressure |
| R. Santamaria, J. Soullard, J. Jellinek,
Jour. Chem. Phys. 132, 124505 (2010) |
|
|
|
Vibrational circular dichroism and IR absorption spectra of amino acids: |
|
a density functional study |
| Zhi Ji, R. Santamaria, I. L. Garzón,
Jour. Phys. Chem. A114, 35913601 (2010) |
| https://doi.org/10.1021/jp9108442 |
|
|
|
Docking on the DNA G-quadruplex: a molecular electrostatic potential
study |
| J. A. Mondragón-Sánchez, R. Santamaria, Ramon Garduño-Juárez,
Biopolymers 95, 641-650 (2011) |
|
|
|
Thermodynamic states of nanoclusters at low pressure and low temperature: |
|
the case of 13H2 |
| J. Soullard, R. Santamaria, D. Boyer,
Jour. Phys. Chem. A115, 9790-9800 (2011) |
| https://doi.org/10.1021/jp204372k |
|
|
|
Equation of state of a model methane clathrate cage |
| R. Santamaria, J. A. Mondragón-Sánchez, X. Bokhimi,
Jour. Phys. Chem. A116, 3673-3680 (2012) |
| https://doi.org/10.1021/jp2095467 |
|
|
|
Pressure-induced metallization of Li+-doped hydrogen clusters |
| R. Santamaria, X. Bokhimi, J. Soullard, J. Jellinek,
Jour. Phys. Chem. A117, 5642-5649 (2013) |
| https://doi.org/10.1021/jp400483z |
|
|
|
Evolution of the vibrational spectra of doped hydrogen clusters with pressure |
| R. Santamaria, J. Soullard, X. Bokhimi, P. R. Martínez-Alanis,
Jour. Chem. Phys. 140, 194301 (2014) |
|
|
|
Microscopic pressure cooker model for studying molecules in confinement |
| (a front cover article) |
| R. Santamaria, L. Adamowicz, H. Rosas-Acevedo,
Molec. Phys. 113, 671-682 (2015) |
|
 |
|
Polymer folding via external potentials in ab-initio calculations |
| R. Santamaria, K. A. Jones, M. Arroyo, T. González-García,
Comput. & Theo. Chem. 1068, 72-80 (2015) |
|
|
|
Statistical contact model for the confinement of atoms |
| R. Santamaria, A. Alvarez de la Paz, L. Roskop, L. Adamowicz,
Jour. Stat. Phys. 164, 1000-1025 (2016) |
|
|
|
The interaction of sodium sulfite with the DNA nucleic acid bases: |
|
a first-principles molecular dynamics study |
| D. Martínez-Zapata, H. Rosas-Acevedo, R. Santamaria,
Comput. & Theo. Chem. 1099, 116-122 (2017) |
|
|
|
A DFT study of the interaction of bimetallic Pt-Sn with ethanol |
| I-P. Zaragoza, R. Santamaria, X. Bokimi, V. Estrella, V. Castellanos,
Mediterr. Jour. Chem. 6, 231-237 (2018) |
|
|
|
Physico-chemical characterization of hybridized graphene and boron-nitride layers |
| P. R. Martínez-Alanis, A. Alvarez de la Paz, R. Santamaria,
Mediterr. Jour. Chem. 7, 223-233 (2018) |
|
|
|
The electron bubble and the He60 fullerene: a first-principles approach |
| R. Santamaria, J. Soullard, R. G. Barrera,
Jour. Low Temp. Phys. (2019) |
| https://doi.org/10.1007/s10909-018-02134-x |
|
|
|
The damage of the Watson-Crick base pairs by Nickel nanoparticles: |
|
a first-principles molecular dynamics study |
| D. Martínez-Zapata, R. Santamaria,
Comput. Biol. & Chem. 87, 107262 (2020) |
|
|
|
Molecular nature of the drag force |
| O. Gutiérrez-Varela, R. Santamaria,
Jour. Molec. Liq. 338, 116466 (2021) |
|
|
|
Thermodynamics from Lagrangian theory and its applications to nanosize systems |
| E. Hernández-Huerta, R. Santamaria, Tomás Rocha-Rinza,
Molec. Phys. (2021) |
| https://doi.org/10.1080/00268976.2021.1940333 |
|
|
|
Dissociation of the Watson-Crick base pairs in vacuum and in aqueous solution: |
|
a first-principles molecular dynamics study |
| C. J. Ordoñez Martínez, D. Martínez-Zapata, R. Santamaria,
Jour. Biomolec. Struct. & Dyn. (2021) |
| https://doi.org/10.1080/07391102.2021.1987988 |
|
|
|
Size-dependent effects of the thermal transport at gold nanoparticle-water interfaces |
| O. Gutiérrez-Varela, S. Merabia, R. Santamaria,
Jour. Phys. Chem. (2022) |
| https://doi.org/10.1063/5.0096033 |
|
|
|
Revisiting particle dynamics in the NPT ensemble under |
|
the extended Lagrangian approach |
| R. Santamaria, J. Soullard,
Molec. Simul. 49 (2023) |
| https://doi.org/10.1080/08927022.2023.2195010 |
|
|
|
Vapor Nanobubbles around Heated Nanoparticles: wetting dependence of the |
|
local fluid thermodynamics and kinetics of nucleation |
| (a front cover article) |
| O. Gutiérrez-Varela, J. Lombard, T. Biben, R. Santamaria, S. Merabia,
Langmuir 39, 18263-18275 (2023) |
| https://doi.org/10.1021/acs.langmuir.3c02096 |
|
|
|
Simulating the helicase enzymatic action on ds-DNA: a first-principles molecular |
|
dynamics simulation |
| I. León, C. J. Ordoñez Martínez, R. Santamaria,
Jour. Phys. Chem. (2023) |
| submitted |
|
|
|
Particle dynamics in stream channels from a molecular dynamics approach |
| C. J. Ordoñez Martínez, O. Gutiérrez-Varela, R. Santamaria,
Jour. ???. YYY, XXX-XXX (2023) |
| submitted |
|
|
|
Molecular origins of thermodynamics |
| R. Santamaria,
Jour. ???. YYY, XXX-XXX (2024) |
| finished |
|
|
|
Solutions of the Navier-Stokes equations from molecular dynamics |
| O. Gutiérrez-Varela, R. Santamaria,
Jour. ???. YYY, XXX-XXX (2024) |
| writing |
|
|
|
DFT wave functions from artificial intelligence |
| Y. Bonilla, R. Santamaria,
Jour. ???. YYY, XXX-XXX (2024) |
| writing |
|
|
