Acerca de

Alejandro Ramírez Solís

Nivel

Profesor Titular C

SNII

3

Departamento

Física

Líneas de investigación

  • Espectroscopía teórica: estructura electrónica de moléculas, polímeros orgánicos metal-dopados, fase líquida y cúmulos metálicos con métodos ab-initio multireferenciales y teoría de funcionales de la densidad.

 

  • Propiedades electrónicas, magnéticas y vibracionales de sólidos cristalinos a muy altas presiones. Efectos relativistas en moléculas metálicas.

 

  • Monte Carlo cuántico de difusión multireferencial (MR-DMC) para sistemas altamente correlacionados.

 

  • Reactividad y espectroscopía (EXAFS, XANES, IR) de sistemas metálicos en diferentes ambientes de solvatación con dinámica molecular Born-Oppenheimer.

Formación

Alejandro Ramírez estudió la Licenciatura en Física (UNAM, 1984), una Maestría en Ciencias en el Instituto de Física de la UNAM (1986) y obtuvo el Doctorado en Física Cuántica por la Universidad Paul Sabatier de Toulouse, Francia (1990). Realizó dos años de investigación postdoctoral en el Laboratorio de Catálisis Molecular del Instituto Mexicano del Petróleo. Ha sido Profesor Invitado en el Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes de Toulouse (2004-2005 y 2013-2014) y en el Departamento de Química-Bioquímica de la Universidad de California en Santa Barbara (2006-2007) realizando estancias sabáticas.

Correo

alex@uaem.mx

Extensión

3262

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Publicaciones arbitradas

2023
139. Ivan Eliezer Romero-Ramirez, Alejandro Ramirez-Solis, Humberto Saint-Martin Posada; Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated Alanine. Hybrid Density Functional Theory Born-Oppenheimer Molecular Dynamics Studies. Journal of Physical Chemistry A. 2023, 10.1021/acs.jpca.2c07476
138. León-Pimentel, C. I.;Saint-Martin, H.;Ramírez-Solís, A.; Ammonia Solvation of Alkaline Earth Dications: Mg(II), Ca(II), Sr(II), and Ba(II); Hybrid Density Functional Theory Born-Oppenheimer Molecular Dynamics Studies. The Journal of Physical Chemistry A. 2023, 10.1021/acs.jpca.2c08432
 
2022
137. Alanís‐Manzano, Emiliano Isaías;Ramírez‐Solís, Alejandro; On the three lowest spin states of Na13+: Hybrid Density Functional Theory and benchmark CASSCF (12,12)+ CASPT2 studies. International Journal of Quantum Chemistry. 2022, 10.1002/qua.26995
136. Ramírez-Solís, Alejandro;Hinojosa, Guillermo;Saint-Martin, Humberto; The quest for negative methane: The CH4− anion. International Journal of Modern Physics B. 2022, 10.1142/S0217979222300043
 
2021
135. Ramírez-Solís, Alejandro;Boekell, Nicholas G.;León-Pimentel, César Iván;Saint-Martin, Humberto;Bartulovich, Caroline O.;Flowers, Robert A.; Ammonia Solvation vs Aqueous Solvation of Samarium Diiodide. A Theoretical and Experimental Approach to Understanding Bond Activation Upon Coordination to Sm(II). The Journal of Organic Chemistry. 2021, 87 3 (1689 – 1697) 10.1021/acs.joc.1c01771
134. León-Pimentel, C. I.;Saint-Martin, H.;Ramírez-Solís, A.; Mg(II) and Ca(II) Microsolvation by Ammonia: Born−Oppenheimer Molecular Dynamics Studies. Journal of Physical Chemistry A. 2021, https://doi.org/10.1021/acs.jpca.1c02815
133. Alanís-Manzano, Emiliano Isaías;Ramírez-Solís, Alejandro; On the structure of the lowest spin states of Li13+. Hybrid DFT vs. benchmark CASSCF-CASPT2 studies. Computational and Theoretical Chemistry. 2021, 1200 113230 https://doi.org/10.1016/j.comptc.2021.113230
 
2020
132. Ramirez-Solis, Alejandro;Bartulovich, Caroline;León-Pimentel, César;Saint-Martin, Humberto;Boekell, Nicholas;Flowers, Robert; Proton donor effects on the reactivity of SmI2. Experimental and Theoretical Studies on Methanol Solvation vs. Aqueous Solvation. Dalton Transactions. 2020, 10.1039/D0DT01221A
131. A. Ramírez-Solis, J. Vigué, G. Hionojosa, H. Saint-Martin; Solving the CH4- riddle: The fundamental role of spin to explain metastable anionic methane. Physical Review Letters. 2020, 124 5 https://doi.org/10.1103/PhysRevLett.124.056001
130. J.R. Valdez-Camacho, A. Ramírez-Solís, J. Escalante, L. Ruiz-Azuara, M. Ho.; Theoretical determination of half-wave potentials for phenanthroline-, bipyridine-, acetylacetonate- and glycinate-containing Copper(II) complexes. Journal of Molecular Modeling. 2020, 10.1007/s00894-020-04453-x
129. Ramírez-Solís, A.; The electronic spectrum of AgI2. Ab initio benchmark CASSCF+Averaged Coupled Pair Functional Studies on the Ligand-Field States including Spin-Orbit couplings. Journal of Molecular Spectroscopy. 2020, 111355 10.1016/j.jms.2020.111355
 
2019
128. Ramírez-Solís, A.;Bartulovich, C. O.;León-Pimentel, C. I.;Saint-Martin, H.;Anderson, W.R.;Flowers, Robert A.; Experimental and theoretical studies on the aqueous solvation and reactivity of SmCl 2 and comparison with SmBr 2 and SmI 2. Inorganic Chemistry. 2019, 58 20 (13927 – 13932) 10.1021/acs.inorgchem.9b01818
127. Salazar-Díaz, J. Jacobo;Muñoz-Hernández, Miguel A.;Rufino-Felipe, Ernesto;Flores-Alamo, Marcos;Ramírez-Solís, Alejandro;Montiel-Palma, Virginia; Bi- and tridentate stannylphosphines and their coordination to low-valent platinum. Dalton Transactions. 2019, 48 42 (15896 – 15905) 10.1039/C9DT03317C
126. Almora-Díaz, César X.;Ramírez-Solís, Alejandro;Bunge, Carlos F.; Symmetric dissociation of the water molecule with truncation energy error. A benchmark study. Physical Chemistry Chemical Physics. 2019, 21 9 (4953 – 4964) 10.1039/C8CP06180G
 
2018
125. Ramirez-Solis, Alejandro;Amaro-Estrada, Jorge Iván;Hernández-Cobos, Jorge;Maron, Laurent; Aqueous Solvation of SmI 3 : A Born–Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach. Inorganic Chemistry. 2018, 57 5 (2843 – 2850) 10.1021/acs.inorgchem.7b03220
124. Amaro-Estrada, Jorge I.;Hernández-Cobos, Jorge;Saint-Martin, Humberto;Maron, Laurent;Ramírez-Solís, Alejandro; Hydration of CH 3 HgOH and CH 3 HgCl compared to HgCl 2 , HgClOH, and Hg(OH) 2 : A DFT microsolvation cluster approach. The Journal of Chemical Physics. 2018, 149 14 (144301 – 144301) 10.1063/1.5038418
123. León-Pimentel, C. I.;Amaro-Estrada, J. I.;Hernández-Cobos, J.;Saint-Martin, H.;Ramírez-Solís, A.; Aqueous solvation of Mg( <ii> ) and Ca( ii ): A Born-Oppenheimer molecular dynamics study of microhydrated gas phase clusters. The Journal of Chemical Physics. 2018, 148 14 (144307 – 144307) 10.1063/1.5021348
122. Amaro-Estrada, Jl., J. Hernández Cobos, H. Saint Martin, L. Maron, A. Rámirez-Solís; Hydration of CH3HgOH and CH3HgCI compared to HgCI2, HgCIOH and Hg(OH)2. A DFT microsolvation cluster approach. Journal of Chemical Physics. 2018, 149 144301 https://doi.org/10.1063/1.5038418
121. Ramírez-Solís, Alejandro;Bartulovich, Caroline O.;Chciuk, Tesia V.;Hernández-Cobos, Jorge;Saint-Martin, Humberto;Maron, Laurent;Anderson, William R.;Li, Anna M.;Flowers, Robert A.; Experimental and Theoretical Studies on the Implications of Halide-Dependent Aqueous Solvation of Sm(II). Journal of the American Chemical Society. 2018, 140 48 (16731 – 16739) 10.1021/jacs.8b09857
120. Ramírez-Solís, Alejandro;Ochoa-Calle, Alvaro Jesús;Hernández-Lamoneda, Ramón; Core excitations of the solid oxygen ε phase: periodic hybrid density functional theory studies with localized atomic basis. Theoretical Chemistry Accounts. 2018, 137 3 (32 – 32) 10.1007/s00214-018-2213-4
119. Ramírez-Solís, A.;Amaro-Estrada, J. I.;León-Pimentel, C. I.;Hernández-Cobos, J.;Garrido-Hoyos, S. E.;Saint-Martin, H.; On the aqueous solvation of AsO(OH) 3 vs. As(OH) 3 . Born–Oppenheimer molecular dynamics density functional theory cluster studies. Physical Chemistry Chemical Physics. 2018, 20 24 (16568 – 16578) 10.1039/C8CP01673A
 
2017
118. Leon-Pimentel, C.;Amaro-Estrada, JI;Saint-Martin, Humberto;Ramirez-Solis, Alejandro; Born-Oppenheimer molecular dynamics studies of Pb(ii) micro hydrated gas phase clusters. Journal of Chemical Physics. 2017, 146 084307 10.1063/1.4976686
117. Mochan, W. Luis;Ramirez-Solis, A.; How a drug and explosives detector proved useless: Military use of the GT200. IEEE Technology and Society Magazine. 2017, 36 2 (76 – 82) 10.1109/MTS.2017.2696601
116. Ramírez-Solís, A;Zicovich-Wilson, C M;Hernández-Lamoneda, R;Ochoa-Calle, A J; Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange. Physical Chemistry Chemical Physics. 2017, 19 4 (2826 – 2833) 10.1039/C6CP07445F
115. Ramı́rez-Solı́s, A.;Amaro-Estrada, J. I.;Hernández-Cobos, J.;Maron, L.; Aqueous solvation of SmI 2 : A Born–Oppenheimer molecular dynamics density functional theory cluster approach. The Journal of Physical Chemistry A. 2017, 121 11 (2293 – 2297) 10.1021/acs.jpca.7b00910
 
2015
114. Ochoa-Calle, A.J.;Zicovich-Wilson, C.M.;Ramírez-Solís, A; On the Raman and infrared vibrational spectra of the ɛ and ζ phases of oxygen. Systematic DFT studies with localized basis sets. Chemical Physics Letters. 2015, 638 (82 – 86) 10.1016/j.cplett.2015.08.036
113. Ochoa-Calle, A J;Zicovich-Wilson, C M;Hernández-Lamoneda, R;Ramírez-Solís, A; Understanding the ε and ζ high-pressure solid phases of oxygen. systematic periodic density functional theory studies using localized atomic basis. Journal of chemical theory and computation. 2015, 11 3 (1195 – 1205) 10.1021/acs.jctc.5b00017
112. Ochoa-Calle, A J;Zicovich-Wilson, C M;Ramírez-Solís, A; Solid oxygen ζ phase and its transition from ɛ phase at extremely high pressure: A first-principles analysis. Physical Review B. 2015, 92 8 (85148 – 85148) 10.1103/PhysRevB.92.085148
 
2014
111. Ochoa-Calle, A.J.;Ramírez-Solís, A; On the stability of the cyclic O8 molecule. Chemical Physics Letters. 2014, 592 (326 – 329) 10.1016/j.cplett.2013.12.056
110. Amaro-Estrada, J I;Maron, L;Ramírez-Solís, A; Aqueous solvation of HgClOH. Stepwise DFT solvation and Born–Oppenheimer molecular dynamics studies of the HgClOH–(H 2 O) 24 complex. Physical Chemistry Chemical Physics. 2014, 16 18 (8455 – 8464) 10.1039/c3cp55339f
109. Ramírez-Solís, A;Bernal-Jaquez, R;Zicovich-Wilson, C.M.; The molecular and electronic structure of poly-[2,7-(benzo[2,1;3,4-b′]dithiophene)-alt-2,2′-(3,3′-didodecyl-5,5′-bithiophenyl)] (PBTT): A periodic DFT approach. Chemical Physics Letters. 2014, 607 (47 – 51) 10.1016/j.cplett.2014.05.047
108. Ramírez-Solís, Alejandro;Novaro, Octavio; The first metals in Mendeleiev’s table: further arguments to place He above Ne and not above Be. Foundations of Chemistry. 2014, 16 2 (87 – 91) 10.1007/s10698-012-9174-9
107. Ramírez-Solís, Alejandro; On the accuracy of the complete basis set extrapolation for anionic systems: a case study of the electron affinity of methane. Computational Chemistry. 2014, 2 02 (31 – 31) 10.4236/cc.2014.22005
106. Morales-Nava, Rosmarbel;Ramírez-Solís, Alejandro;Fernández-Zertuche, Mario; NMR and theoretical studies on the conformational preferences of some non-metal coordinated N-enoyl systems attached to common chiral auxilaries. Journal of the Mexican Chemical Society. 2014, 58 2 (89 – 94) http://www.jmcs.org.mx/PDFS/V58/2/01%20JMCS13035.pdf
105. Caffarel, Michel;Giner, Emmanuel;Scemama, Anthony;Ramírez-Solís, Alejandro; Spin density distribution in open-shell transition metal systems: A comparative post-Hartree–Fock, density functional theory, and quantum Monte Carlo study of the CuCl2 molecule. Journal of Chemical Theory and Computation. 2014, 10 12 (5286 – 5296) 10.1021/ct5004252
104. Ramírez-Solís, A;Maron, L; Aqueous microsolvation of CdCl2: Density functional theory and Born-Oppenheimer molecular dynamics studies. The Journal of chemical physics. 2014, 141 9 (94304 – 94304) 10.1063/1.4894286
103. Ramírez-Solís, A;Maron, L; On the thermal stability of the branched hexasulfane isomers. A DFT molecular dynamics study of H 2 S 6 conformers. Chemical Physics Letters. 2014, 607 (64 – 69) 10.1016/j.cplett.2014.05.028
 
2013
102. Amaro-Estrada, J I;Maron, L;Ramírez-Solís, A; Aqueous solvation of Hg (OH) 2: energetic and dynamical density functional theory studies of the Hg (OH) 2–(H2O) n (n= 1–24) structures. The Journal of Physical Chemistry A. 2013, 117 37 (9069 – 9075) 10.1021/jp405500f
101. Ochoa-Calle, A J;Hernández-Lamoneda, R;Ramírez-Solís, A; On the stability of the cuboid singlet (S2) 4 supermolecule: Benchmark ab initio studies. The Journal of chemical physics. 2013, 138 9 (94317 – 94317) 10.1063/1.4793310
100. Amaro-Estrada, J.I.;Ramírez-Solís, A; Aqueous microsolvation of HgClOH. A systematic MP2 study of the HgClOH–(H2O)n species with n=1–4. Computational and Theoretical Chemistry. 2013, 1006 (47 – 51) 10.1016/j.comptc.2012.11.020
99. Hô, Minhhuy;Navarrete-López, Alejandra M;Zicovich-Wilson, Claudio M;Ramírez-Solís, Alejandro; Electronic charge density analysis of Li-doped polyacetylene: Molecular vs periodic descriptions and nature of Li-to-chain bonding. The Journal of Physical Chemistry B. 2013, 117 2 (725 – 730) 10.1021/jp3106343
 
2012
98. Ramírez‐Solís, Alejandro;Maron, Laurent; Nonharmonic vibrational effects in HgClOH: An MP2 Born–Oppenheimer molecular dynamics study. International Journal of Quantum Chemistry. 2012, 112 21 (3484 – 3489) 10.1002/qua.24123
97. Hernández-Cobos, J;Ramírez-Solís, A;Maron, L;Ortega-Blake, I; Theoretical study of the aqueous solvation of HgCl2: Monte Carlo simulations using second-order Moller-Plesset-derived flexible polarizable interaction potentials. The Journal of chemical physics. 2012, 136 1 (14502 – 14502) 10.1063/1.3673780
96. Ramírez‐Solís, A; The molecular structure of AgBr2 and AgBr2+. A benchmark CASSCF, CASPT2, and averaged coupled pair functional study. International Journal of Quantum Chemistry. 2012, 112 22 (3559 – 3563) 10.1002/qua.24167
95. Ramírez-Solís, A;Hô, M;Hernández-Cobos, J;Ortega-Blake, I; Theoretical studies on the optimal X (OH)3–H2O (X=N, P, Sb) complexes: Interaction energies and topological analysis of the electronic density. Chemical Physics Letters. 2012, 524 (20 – 24) 10.1016/j.cplett.2011.12.044
94. Ramírez‐Solís, Alejandro;Novaro, Octavio; Nonadditive effects on the stability of Be3: A benchmark CASSCF+ averaged quadratic coupled cluster study of the equilateral and linear symmetrical configurations. International Journal of Quantum Chemistry. 2012, 112 17 (2952 – 2956) 10.1002/qua.24140
93. Ramírez‐Solís, A; The molecular structure of AgBr. International Journal of Quantum Chemistry. 2012, 112 22 (3559 – 3563)
92. Ramírez‐Solís, Alejandro;Novaro, Octavio; Nonadditive effects on the stability of Be. International Journal of Quantum Chemistry. 2012, 112 17 (2952 – 2956) 10.1002/qua.24140
91. Ramírez‐Solís, A; The electronic spectrum of AgBr2: Ab initio benchmark calculations on the 2Πu and 2Σu+ charge transfer states including spin‐orbit effects. International Journal of Quantum Chemistry. 2012, 112 21 (3535 – 3542) 10.1002/qua.24183
 
2011
90. Ramírez-Solís, A;Jolibois, Franck;Maron, Laurent; Born–Oppenheimer DFT molecular dynamics studies of S 2 O 2: Non-harmonic effects on the lowest energy isomers. Chemical Physics Letters. 2011, 510 1 (21 – 26) 10.1016/j.cplett.2011.04.091
89. Ramírez-Solís, A;Ho, M;Hernández-Cobos, J;Ortega-Blake, I; Theoretical study of the optimal As (OH) 3–H 2 O complex: Interaction energy and topological analysis of the electronic density. Computational and Theoretical Chemistry. 2011, 967 1 (44 – 49) 10.1016/j.comptc.2011.03.039
88. Castro, Ludovic;Dommergue, Aurélien;Renard, Alexandre;Ferrari, Christophe;Ramirez-Solis, Alejandro;Maron, Laurent; Theoretical study of the solvation of HgCl2, HgClOH, Hg (OH) 2 and HgCl3−: a density functional theory cluster approach. Physical Chemistry Chemical Physics. 2011, 13 37 (16772 – 16779) 10.1039/C1CP22154J
87. Amaro-Estrada, J I;Scemama, Anthony;Caffarel, Michel;Ramírez-Solís, Alejandro; On the stability of Be3: A benchmark complete active space self-consistent field+ averaged quadratic coupled cluster study. The Journal of chemical physics. 2011, 135 10 (104311 – 104311) 10.1063/1.3635403
 
2010
86. Hernández-Cobos, J;Vargas, M Cristina;Ramírez-Solís, A;Ortega-Blake, I; Aqueous solvation of As (OH) 3: a Monte Carlo study with flexible polarizable classical interaction potentials. The Journal of chemical physics. 2010, 133 11 (114501 – 114501) 10.1063/1.3483619
85. Ramírez-Solís, A;Jolibois, Franck;Maron, Laurent; Ab initio molecular dynamics studies of tetrasulfur. Dynamics coupling the C 2 v open and D 2 h closed forms of S4. The Journal of Physical Chemistry A. 2010, 114 47 (12378 – 12383)
84. Caffarel, Michel;Scemama, Anthony;Ramírez-Solís, Alejandro; The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry. Theoretical Chemistry Accounts. 2010, 126 3-4 (275 – 287) 10.1007/s00214-009-0713-y
83. Zicovich-Wilson, Claudio M;San Román, María Luisa;Ramírez-Solís, Alejandro; Mechanism of F− elimination from zeolitic D4R units: A periodic B3LYP study on the octadecasil zeolite. The Journal of Physical Chemistry C. 2010, 114 7 (2989 – 2995) 10.1021/jp9088244
82. Ramírez-Solís, A;Jolibois, F;Maron, L; Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O 4. Chemical Physics Letters. 2010, 485 1 (16 – 20) 10.1016/j.cplett.2009.11.065
81. Caffarel, Michel;Malrieu, Jean-Paul;Poteau, Romuald;Ramirez-Solis, Alejandro; Jean-Pierre Daudey, a scientific itinerary. Theoretical Chemistry Accounts: Theory, Computation, and Modeling. 2010, 126 3-4 (99 – 108) 10.1007/s00214-009-0718-6
80. Zicovich-Wilson, C M;Kirtman, B;Civalleri, B;Ramirez-Solis, A; Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms. Physical Chemistry Chemical Physics. 2010, 12 13 (3289 – 3293) 10.1039/B918539A
79. Santoyo-Castillo, I;Ramírez-Solís, A; The electronic spectrum of AgBr 2: Ab initio benchmark vs. DFT calculations on the lowest ligand-field states including spin–orbit effects. Journal of Molecular Spectroscopy. 2010, 263 2 (166 – 173) 10.1016/j.jms.2010.08.003
 
2009
78. Scemama, Anthony;Caffarel, Michel;Ramírez-Solís, Alejandro; Bond breaking and bond making in tetraoxygen: Analysis of the O2 (X3Σg−)+ O2 (X3Σg−)⇆ O4 reaction using the electron pair localization function. The Journal of Physical Chemistry A. 2009, 113 31 (9014 – 9021) 10.1021/jp902028g
77. Jolibois, F;Maron, L;Ramírez-Solís, A; Ab initio molecular dynamics studies on the lowest triplet and singlet potential surfaces of the azide cation: Anharmonic effects on the vibrational spectra of linear and cyclic N 3+. Journal of Molecular Structure: THEOCHEM. 2009, 899 1 (9 – 17) 10.1016/j.theochem.2008.11.038
76. Ramírez-Solís, A;Kirtman, B;Bernal-Jáquez, R;Zicovich-Wilson, C M; Periodic density functional theory studies of Li-doped polythiophene: Dependence of electronic and structural properties on dopant concentration. The Journal of chemical physics. 2009, 130 16 (164904 – 164904) 10.1063/1.3109079
75. Amaro-Estrada, J I;Ramírez-Solís, A; Ab initio study of the spectroscopy of AgBr: A CASSCF+ Averaged Coupled Pair Functional approach to the lowest excited states including spin-orbit couplings. The Journal of chemical physics. 2009, 131 12 (124308 – 124308) 10.1063/1.3239470
 
2008
74. Kirtman, Bernard;Bonness, Sean;Ramírez-Solís, Alejandro;Champagne, Benoit;Matsumoto, Hironori;Sekino, Hideo; Calculation of electric dipole (hyper) polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers. The Journal of chemical physics. 2008, 128 11 (114108 – 114108) 10.1063/1.2885051
73. Ludena, Eduardo V;Illas, Francesc;Ramírez-Solís, Alejandro; On the N-representability and universality of F [ρ] in the Hohenberg-Kohn-Sham version of density functional theory. International Journal of Modern Physics B. 2008, 22 25n26 (4642 – 4654) 10.1142/S0217979208050395
72. Caffarel, Michel;Ramírez-Solís, Alejandro; Fixed-Node Quantum Monte Carlo for Chemistry. Recent Progress in Many-body Theories: Proceedings of the 14th International Conference, Barcelona, Spain, 16-20 July 2007. World Scientific. 2008, 11 (353 – 353) 10.1142/9789812779885_0046
71. Ramírez-Solís, A;Kirtman, B;Bernal-Jáquez, R;Zicovich-Wilson, C M; Periodic density functional theory calculations for Na-doped Quasi-one-dimensional polyacetylene chains. The Journal of Physical Chemistry C. 2008, 112 25 (9493 – 9500) 10.1021/jp077426l
 
2007
70. Ramírez-Solís, Alejandro;Caffarel, Michel; The application of quantum Monte Carlo to the spectroscopy of metallic molecules. Transworld Research Kerala, India. 2007, (1 – 18) HAL Id : hal-00967922
69. Jolibois, F;Maron, L;Ramírez-Solís, A; Ab initio molecular dynamics evidence of a new stable symmetric C s structure for N (OH) 3. Chemical physics letters. 2007, 435 1 (34 – 38) 10.1016/j.cplett.2006.12.085
68. Herrera-Perez, G;Zicovich-Wilson, C M;Ramírez-Solís, A; Periodic DFT studies of AlPO-11: The role of hydration on structural properties. The Journal of Physical Chemistry C. 2007, 111 27 (9664 – 9670) 10.1021/jp072004x
67. Maron, L;Ramírez-Solís, A; A new non-symmetric N (OH) 3 species: Comparison with the C 3 species and thermochemistry at the HF, DFT, MP2, MP4 and CCSD (T) levels of theory. Journal of Molecular Structure: THEOCHEM. 2007, 802 1 (111 – 115) 10.1016/j.theochem.2006.09.021
66. Maron, L;Ramírez-Solís, A; New nonsymmetric P (OH) 3 species. Comparison with the C 3 isomer and themochemistry at the DFT, MP2, and CCSD (T) levels of theory. The Journal of Physical Chemistry A. 2007, 111 16 (3173 – 3177) 10.1021/jp070020o
65. Caffarel, Michel;Hernández-Lamoneda, Ramón;Scemama, Anthony;Ramírez-Solís, Alejandro; Multireference quantum Monte Carlo study of the O 4 molecule. Physical review letters. 2007, 99 15 (153001 – 153001) 10.1103/PhysRevLett.99.153001
64. Ramírez-Solís, A; On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules. The Journal of chemical physics. 2007, 126 22 (224105 – 224105) 10.1063/1.2739539
 
2006
63. Ramírez-Solís, A;Zicovich-Wilson, C M;Kirtman, B; Periodic hartree-fock and density functional theory calculations for Li-doped polyacetylene chains. The Journal of chemical physics. 2006, 124 24 (244703 – 244703) 10.1063/1.2208363
62. Ramírez-Solís, A;Poteau, R;Daudey, J P; The electronic spectrum of AgCl 2: Ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects. The Journal of chemical physics. 2006, 124 3 (34307 – 34307) 10.1063/1.2145879
61. Ramírez-Solís, Alejandro;Hernández-Cobos, Jorge;Vargas, Cristina; A New Nonsymmetric As (OH) 3 Species. Comparison with the Known C 3 Species and Themochemistry at the HF, DFT (B3LYP), MP2, MP4, and CCSD (T) Levels of Theory. The Journal of Physical Chemistry A. 2006, 110 24 (7637 – 7641) 10.1021/jp0601365
60. Ramírez-Solís, A; The spectroscopy of copper and silver monohalides: what modern quantum chemistry can and cannot do. Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 2006, 116 4 (641 – 654) 10.1007/s00214-006-0110-8
59. Caffarel, Michel;Assaraf, R;Khelif, A;Scemama, A;Ramirez-Solis, A; A few aspects of QMC for molecules. Mathematical and Numerical Aspects of Quantum Chemistry Problems, Mathematisches Forschunginstitut Oberwolfach. 2006, (7 – 7)
 
2005
58. Esteves, P M;Araújo, C L;Horta, B A C;Alvarez, L J;Zicovich-Wilson, C M;Ramírez-Solís, A; The isobutylene− isobutane alkylation process in liquid HF revisited. The Journal of Physical Chemistry B. 2005, 109 26 (12946 – 12955) 10.1021/jp051567a
57. Caffarel, Michel;Daudey, Jean-Pierre;Heully, Jean-Louis;Ramírez-Solís, Alejandro; Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom. The Journal of chemical physics. 2005, 123 9 (94102 – 94102) 10.1063/1.2011393
56. Raynaud, Christophe;Maron, Laurent;Jolibois, Franck;Daudey, Jean-Pierre;Esteves, Pierre M;Ramírez-Solís, Alejandro; Ab initio molecular dynamics: Plane waves vs. local basis: The role of energy cutoff on the convergence of molecular properties. Chemical physics letters. 2005, 414 1 (161 – 165) 10.1016/j.cplett.2005.08.034
55. Esteves, Pierre M;Araújo, C. L.;Horta, Bruno A C;Alvarez, Luis J;Zicovich-Wilson, Claudio M;Ramírez-Solís, Alejandro; The Isobutylene−Isobutane alkylation process in liquid HF revisited. The Journal of Physical Chemistry B. AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA. 2005, 109 26 (12946 – 12955) 10.1021/jp051567a
54. Mota, Claudio J A;Bhering, Daniel L;Ramírez‐Solís, Alejandro; Activation of alkanes on zeolites: A DFT study of hydride abstraction and dehydrogenation on extra‐framework aluminum species. International journal of quantum chemistry. 2005, 105 2 (174 – 185) 10.1002/qua.20668
53. Ramírez-Solís, A;Poteau, R;Vela, A;Daudey, J P; Comparative studies of the spectroscopy of Cu Cl 2: DFT versus standard ab initio approaches. The Journal of chemical physics. 2005, 122 16 (164306 – 164306) 10.1063/1.1883167
 
2004
52. Ramírez-Solís, A;Daudey, J P; Ab initio study on the spectroscopy of CuCl2. I. Benchmark calculations on the X2Pig-2Sigmag+ transition.. The Journal of chemical physics. 2004, 120 7 (3221 – 3228) 10.1063/1.1640992
51. Hernández-Lamoneda, Ramón;Ramı́rez-Solı́s, Alejandro; Systematic ab initio calculations on the energetics and stability of covalent O 4. The Journal of chemical physics. 2004, 120 21 (10084 – 10088) 10.1063/1.1729923
50. Ramírez-Solís, Alejandro;Mukopadhyay, Rita;Rosen, Barry P;Stemmler, Timothy L; Experimental and theoretical characterization of arsenite in water: Insights into the coordination environment of As− O. Inorganic chemistry. 2004, 43 9 (2954 – 2959) 10.1021/ic0351592
49. Corrêa, Rodrigo J;Sousa-Aguiar, E Falabella;Ramírez-Solís, A;Zicovich-Wilson, Claudio;Mota, Claudio J A; DFT cluster calculations for alkali cation-exchanged zeolites interacting with ethylchloride and HCl. The Journal of Physical Chemistry B. 2004, 108 30 (10658 – 10662) 10.1021/jp037353f
48. Ramírez-Solís, Alejandro;Daudey, Jean-Pierre; Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the X2Π g-C2∆ g and X2Π g-D2∆ g transitions.. Journal of Chemical Physics, American Institute of Physics. 2004, 122 (014315 – 014315) https://hal.archives-ouvertes.fr/hal-00003672
47. Ramírez-Solís, A; Ab initio study including spin–orbit effects on the B–X transition of AgI. The Journal of chemical physics. 2004, 120 5 (2319 – 2324) 10.1063/1.1637582
 
2003
46. Fernández-Zertuche, Mario;López-Cortina, Susana;Meza-Aviña, Ma Elena;Ordóñez, Mario;Ramírez-Solís, Alejandro; Generation of alkoxyalkynylketenes from a bicyclic precursor. Cycloaddition chemistry with alkynes and theoretical studies regarding the formation of five- versus six-membered ring products. Arkivoc. 2003, 2003 11 (89 – 89) 10.3998/ark.5550190.0004.b10
45. Bhering, Daniel L;Ramírez-Solís, Alejandro;Mota, Claudio J A; A density functional theory based approach to extraframework aluminum species in zeolites. The Journal of Physical Chemistry B. 2003, 107 18 (4342 – 4347) 10.1021/jp022331z
44. Ramírez-Solís, A; Ab initio study of the spectroscopy of AgI: A complete active space self-consistent field+ averaged coupled pair functional approach to the lowest excited states. The Journal of chemical physics. 2003, 118 1 (104 – 112) 10.1063/1.1524156
2002
43. Ramírez-Solís, A; On the spectroscopy of AgCl: A complete active space self-consistent field+ averaged coupled pair functional study. The Journal of chemical physics. 2002, 117 3 (1047 – 1054) 10.1063/1.1484386
42. Esteves, Pierre M;Ramírez-Solís, Alejandro;Mota, Claudio J A; The nature of superacid electrophilic species in HF/SbF5: A density functional theory study. Journal of the American Chemical Society. 2002, 124 11 (2672 – 2677) 10.1021/ja011151k
41. Luna-Garcıa, H;Ramírez-Solís, A;Castillo, S; Ab initio studies of the reactions of Cu (2 S, 2 D, and 2 P) with SiH 4 and GeH 4. The Journal of chemical physics. 2002, 116 3 (928 – 935) 10.1063/1.1427713
 
2001
40. Ramírez-Solís, A;Vallet, V;Teichteil, Ch;Leininger, T;Daudey, J P; Accurate ab initio study on the spectroscopy of Ag and Ag+ including spin-orbit couplings aimed at molecular calculations. The Journal of Chemical Physics. 2001, 115 7 (3201 – 3207) 10.1063/1.1386700
39. Colmenares, F;Ramı́rez-Solı́s, A;Novaro, O; Theoretical study of the CuRu+ H 2 molecular interaction. Chemical physics letters. 2001, 345 1 (111 – 117) 10.1016/S0009-2614(01)00829-6
38. Esteves, Pierre M;Ramírez-Solís, Alejandro;Mota, Claudio J A; DFT calculations on the protonation of alkanes on HF/SbF5 superacids using cluster models. The Journal of Physical Chemistry B. 2001, 105 19 (4331 – 4336) 10.1021/jp004310f
37. Poteau, Romuald;Ortega, Ivan;Alary, Fabienne;Solis, Alejandro Ramirez;Barthelat, Jean-Claude;Daudey, Jean-Pierre; Effective group potentials. 1. Method. The Journal of Physical Chemistry A. 2001, 105 1 (198 – 205) 10.1021/jp002500k
36. Esteves, Pierre M;Alberto, Gabriel G P;Ramírez-Solís, Alejandro;Mota, Claudio J A; Ab initio study of the adamantonium cations: the protonated adamantane. The Journal of Physical Chemistry A. 2001, 105 17 (4308 – 4311) 10.1021/jp003431c
 
2000
35. Esteves, Pierre M;Alberto, Gabriel G P;Ramírez-Solís, Alejandro;Mota, Claudio J A; The n-butonium cation (n-C4H11+): The potential energy surface of protonated n-butane. Journal of Physical Chemistry A. 2000, 104 26 (6233 – 6240) 10.1021/jp001152j
34. Hernández-Lamoneda, R;Ramírez-Solís, A; Spin–orbit coupling in highly vibrationally excited O 2 (v) and O 2 (v= 0)–O 2 (v). Chemical Physics Letters. 2000, 321 3 (191 – 196) 10.1016/S0009-2614(00)00349-3
33. Esteves, Pierre M;Ramírez-Solís, Alejandro;Mota, Claudio J A; A theoretical study of alkane protonation in HF/SbF5 superacid system. Journal of the Brazilian Chemical Society. 2000, 11 4 (345 – 348) 10.1590/S0103-50532000000400003
32. Ramírez-Solís, A;Daudey, J P; The spectroscopy of AgF: CASSCF+ CASPT2 calculations on the lowest 3 Σ+, 1 Σ+, 3 Π, 1 Π, 3 Δ, and 1 Δ excited states. The Journal of Chemical Physics. 2000, 113 19 (8580 – 8588) 10.1063/1.1318743
31. Fernández-Zertuche, Mario;Hernández-Lamoneda, Ramón;Ramírez-Solís, Alejandro; Cyclic allenes or diradicals in the cyclization reactions of dienynes generated by photolysis of alkynylcyclohexadienones. The Journal of organic chemistry. 2000, 65 17 (5207 – 5211) 10.1021/jo000333e
30. Hernández-Lamoneda, R;Ramírez-Solís, A; Reactivity and electronic states of O 4 along minimum energy paths. The Journal of Chemical Physics. 2000, 113 10 (4139 – 4145) 10.1063/1.1288370
 
1999
29. Luna-Garcıa, H;Castillo, S;Ramírez-Solís, A; Ab initio studies of the reactions of M (1 S, 3 P, and 1 P) with SiH 4 (M= Cd, Hg). The Journal of chemical physics. 1999, 110 23 (11315 – 11322) 10.1063/1.479072
28. Esteves, Pierre M;Alberto, Gabriel G P;Ramírez-Solís, Alejandro;Mota, Claudio J A; The alkane σ-bond basicity scale revisited. Journal of the American Chemical Society. 1999, 121 32 (7345 – 7348) 10.1021/ja9906812
1998
27. Periole, X;Allouche, D;Ramírez-Solís, A;Ortega-Blake, I;Daudey, J P;Sanejouand, Y H; New effective potentials extraction method for the interaction between cations and water. The Journal of Physical Chemistry B. 1998, 102 43 (8579 – 8587) 10.1021/jp981688t
26. Esteves, Pierre M;Mota, Claudio J A;Ramírez-Solís, A;Hernández-Lamoneda, R; Mechanism of superacid catalyzed alkane activation: theoretical ab initio studies of pentacoordinated carbonium ion rearrangement. Topics in Catalysis. 1998, 6 1-4 (163 – 163) 10.1023/A:1019166423058
25. Esteves, Pierre M;Mota, Claudio J A;Ramírez-Solís, A;Hernández-Lamoneda, R; Potential energy surface of the C3H9+ cations. Protonated propane. Journal of the American Chemical Society. 1998, 120 13 (3213 – 3219) 10.1021/ja973784y
 
1997
24. Luna-Garcıa, H;Castillo, S;Ramírez-Solís, A; Ab initio study of the reactions of Zn (1 S, 3 P, and 1 P) with SiH 4. The Journal of chemical physics. 1997, 107 17 (6627 – 6633) 10.1063/1.474905
23. Alvarez, Luis Javier;Ramírez-Solís, Alejandro;Giral, Pedro Bosch; Mechanisms of formation of extraframework Al2O3 in zeolites. Zeolites. 1997, 18 1 (54 – 62) 10.1016/S0144-2449(96)00105-4
22. Mota, Claudio J A;Esteves, Pierre M;Ramírez-Solís, A;Hernández-Lamoneda, R; Protonated isobutane. A theoretical ab initio study of the isobutonium cations. Journal of the American Chemical Society. 1997, 119 22 (5193 – 5199) 10.1021/ja963767t
 
1996
21. Ramírez-Solís, A;Hernandez-Lamoneda, RAMÓN; Localized orbitals for molecular calculations. Revista Mexicana de Fisica. 1996, 42 (911 – 923) http://rmf.smf.mx/pdf/rmf/42/6/42_6_911.pdf
20. Saint-Martin, Humberto;Ruiz-Vicent, Luis E;Ramírez-Solís, Alejandro;Ortega-Blake, Iván; Toward an Understanding of the Hydrolysis of Mg− PPi. An ab Initio Study of the Isomerization Reactions of Neutral and Anionic Mg− Pyrophosphate Complexes. J. Am. Chem. Soc. 1996, 118 48 (12167 – 12173) 10.1021/ja960930b
 
1995
19. Castillo, S;Cruz, A;Cuan, A;Ramírez‐Solís, A;Poulain, E;Del Angel, G; Theoretical study of the rhodium dimer interaction with the hydrogen molecule. International Journal of Quantum Chemistry. 1995, 56 S29 (549 – 557) 10.1002/qua.560560858
18. Aguilar-Rios, G;Valenzuela, M;Salas, P;Armendariz, H;Bosch, P;Del Toro, G;Silva, R;Bertin, V;Castillo, S;Ramírez-Solís, A; Hydrogen interactions and catalytic properties of platinum-tin supported on zinc aluminate. Applied Catalysis A: General. 1995, 127 1 (65 – 75) 10.1016/0926-860X(95)00269-3
17. Ramírez‐Solís, A;Schamps, J; Ab initio study of the three lowest‐lying (X 1Σ+, 3Σ+, and 1Σ+) electronic states of AgF. The Journal of chemical physics. 1995, 102 11 (4482 – 4490) 10.1063/1.469496
 
1994
16. Lopez, T;Gomez, R;Ramírez-Solís, A;Poulain, E;Novaro, O; Li/MgO sol-gel catalysts. Journal of molecular catalysis. 1994, 88 1 (71 – 84) 10.1016/0304-5102(93)E0254-E
15. Castillo, S;Ramírez-Solís, A;Diaz, D;Poulain, E;Novaro, O; Theoretical study of the activation of methane by photoexcited zinc atoms. Molecular Physics. 1994, 81 4 (825 – 836) 10.1080/00268979400100551
14. Ramírez‐Solís, Alejandro;Castillo A, Sidonio; Accurate spectroscopic constants for the Cd (1 S, 3 P, 1 P)–H2 van der Waals complexes: A theoretical study. The Journal of chemical physics. 1994, 100 11 (8251 – 8256) 10.1063/1.466768
 
1993
13. Castillo, S;Ramírez‐solís, A;Poulain, E; Theoretical study of the reaction of Cd (1S, 3P, 1P) with the methane molecule. International Journal of Quantum Chemistry. 1993, 48 S27 (587 – 598) 10.1002/qua.560480853
12. Ramírez‐Solís, Alejandro;Castillo A, Sidonio; C 3 v versus C 2 v Cd (1 S, 3 P, 1 P)–CH4 van der Waals complexes: A variational and perturbational multireference configuration interaction study. The Journal of chemical physics. 1993, 98 10 (8065 – 8069) 10.1063/1.464562
11. Ramírez-Solís, Alejandro; Evolution of the Σ+ 1 radiative lifetime of copper halides. Physical Review A. 1993, 47 2 (1510 – 1510) 10.1103/PhysRevA.47.1510
 
1992
10. Delaval, J M;Schamps, J;Ramírez‐Solís, A;Daudey, J P; Radiative lifetimes of the excited electronic states of CuCl. The Journal of chemical physics. 1992, 97 9 (6588 – 6592) 10.1063/1.463662
9. Martínez‐Magadán, J M;Ramírez‐Solís, A;Novaro, O; Theoretical study of the interaction of Ga. Ga+, and Ga2+ with the hydrogen molecule. International Journal of Quantum Chemistry. 1992, 44 S26 (781 – 791) 10.1002/qua.560440869
8. Ramírez-Solís, A;Schamps, J;Delaval, J. M.; MCSCF+ MRCI calculation of diagonal and transition dipole moments in CuCl. Chemical physics letters. 1992, 188 5-6 (599 – 603) 10.1016/0009-2614(92)80873-A
7. Ramírez-Solís, Alejandro; Localized orbitals for molecular calculations.. Revista Mexicana de Física. 1992, 38 (179 – 204) http://rmf.smf.mx/pdf/rmf/38/2/38_2_179.pdf
 
1991
6. Martinez-Magadan, J M;Ramírez-Solís, A;Novaro, O; MCSCF+ MRCI study of the interaction of Zn, Zn+ and Zn2+ with the hydrogen molecule. Chemical physics letters. 1991, 186 1 (107 – 112) 10.1016/0009-2614(91)80199-8
1990
5. Ramirez-Solis, A;Daudey, J P; Theoretical calculation of transition energies of low-lying electronic states of the CuCl molecule. Journal of Physics B: Atomic, Molecular and Optical Physics. 1990, 23 14 (2277 – 2277) http://iopscience.iop.org/0953-4075/23/14/016
4. Ramírez-Solís, A;Daudey, J P;Novaro, O;Ruiz, M E; Nonadditivity and the stability of Ag3. A multireference configuration interaction study. Zeitschrift für Physik D Atoms, Molecules and Clusters. 1990, 15 1 (71 – 78) 10.1007/BF01436913
3. Ramírez Solís, A;Daudey, J P;Teichteil, C; Multiconfigurational self‐consistent field–multireference configuration interaction study of the spectroscopy of CuI including spin–orbit couplings. The Journal of chemical physics. 1990, 93 10 (7277 – 7283) 10.1063/1.459399
 
1989
2. Ramírez-Solís, A;Daudey, J P; Theoretical study of the spectroscopy of low-lying electronic states of the CuF molecule. Chemical Physics. 1989, 134 1 (111 – 118) 10.1016/0301-0104(89)80242-3
 
1987
1. Ramírez-Solís, A;Novaro, O;Ruiz, M E; Stability of Cu 3: A variational and perturbational configuration-interaction study. Physical Review B. 1987, 35 8 (4082 – 4082) 10.1103/PhysRevB.35.4082

Libros, capítulos de libros y publicaciones no arbitradas

2015
3. Amaro-Estrada, J I;Ramírez-Solís, A; Theoretical studies of the solvation of abundant toxic mercury species in aqueous media. Quantum Modeling of Complex Molecular Systems. Springer International Publishing. 2015, (275 – 301) 10.1007/978-3-319-21626-3_10
 
2001
2. Lopes Bhering, D.;Mota, C.J.A.;Ramirez-Solís, A.; 15-P-21 – Ab-initio investigation of non-framework aluminum species in zeolites. Studies in Surface Science and Catalysis. 2001, 135 (261 – 261) 10.1016/S0167-2991(01)81560-3
 
1993
1. Gomez, R.;Lopez, T.;Herrera, L;Castro, A.A.;Scelza, O;Baronetti, G;Lazzari, E;Cuan, A;Campos, M;Poulain, E;Ramirez-Solis, A.;Novaro, O.; Oxidative coupling of methane over sol-gel magnesium oxide catalysts: Effect on selectivity to olefin formation. Studies in Surface Science and Catalysis. 1993, 75 (2213 – 2216) 10.1016/S0167-2991(08)64263-9