Ramírez-Solís, Alejandro: search on Z-Library

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1

Theoretical study of the solvation of HgCl2, HgClOH, Hg(OH)2 and HgCl3−: a density functional theory cluster approach

Castro, Ludovic, Dommergue, Aurélien, Renard, Alexandre, Ferrari, Christophe, Ramirez-Solis, Alejandro, Maron, Laurent

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.80 MB

english, 2011

2

Core excitations of the solid oxygen ε phase: periodic hybrid density functional theory studies with localized atomic basis

Ramírez-Solís, Alejandro, Ochoa-Calle, Alvaro Jesús, Hernández-Lamoneda, Ramón

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 3.34 MB

english, 2018

3

Multireference Quantum Monte Carlo Study of the O4 Molecule

Caffarel, Michel, Hernández-Lamoneda, Ramón, Scemama, Anthony, Ramírez-Solís, Alejandro

Journal:

Physical Review Letters

Year:

2007

Language:

english

File:

PDF, 119 KB

english, 2007

4

The n -Butonium Cation ( n -C 4 H 11+ ): The Potential Energy Surface of Protonated n -Butane

Esteves, Pierre M., Alberto, Gabriel G. P., Ramírez-Solís, Alejandro, Mota, Claudio J. A.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 264 KB

english, 2000

5

[WORLD SCIENTIFIC Proceedings of the 31st International Workshop - Bangkok, Thailand (2 – 8 December 2007)] Condensed Matter Theories - ON THE N-REPRESENTABILITY AND UNIVERSALITY OF F[ρ] IN THE HOHENBERG-KOHN-SHAM VERSION OF DENSITY FUNCTIONAL THEORY

LUDEÑA, EDUARDO V., ILLAS, FRANCESC, RAMIREZ-SOLIS, ALEJANDRO

Language:

english

File:

PDF, 170 KB

english

6

Nonharmonic vibrational effects in HgClOH: An MP2 Born–Oppenheimer molecular dynamics study

Alejandro Ramírez-Solís, Laurent Maron

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 943 KB

english, 2012

7

Mechanisms of formation of extraframework Al2O3 in zeolites

Luis Javier Alvarez, Alejandro Ramírez-Solís, Pedro Bosch Giral

Journal:

Year:

1997

Language:

english

File:

PDF, 812 KB

english, 1997

8

Toward an Understanding of the Hydrolysis of Mg−PP i . An ab Initio Study of the Isomerization Reactions of Neutral and Anionic Mg−Pyrophosphate Complexes

Saint-Martin, Humberto, Ruiz-Vicent, Luis E., Ramírez-Solís, Alejandro, Ortega-Blake, Iván

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 422 KB

english, 1996

9

Ab initio molecular dynamics: Plane waves vs. local basis: The role of energy cutoff on the convergence of molecular properties

Christophe Raynaud, Laurent Maron, Franck Jolibois, Jean-Pierre Daudey, Pierre M. Esteves, Alejandro Ramírez-Solís

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 119 KB

english, 2005

10

The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry

Michel Caffarel, Anthony Scemama, Alejandro Ramírez-Solís

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2010

Language:

english

File:

PDF, 409 KB

english, 2010

11

Cyclic Allenes or Diradicals in the Cyclization Reactions of Dienynes Generated by Photolysis of Alkynylcyclohexadienones

Fernández-Zertuche, Mario, Hernández-Lamoneda, Ramón, Ramírez-Solís, Alejandro

Journal:

Journal of Organic Chemistry

Year:

2000

Language:

english

File:

PDF, 64 KB

english, 2000

12

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

Ramírez-Solís, Alejandro, Hernández-Cobos, Jorge, Vargas, Cristina

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 106 KB

english, 2006

13

Scientific outline of Claudio Zicovich-Wilson

Ramírez-Solís, Alejandro, Dovesi, Roberto

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 918 KB

english, 2018

14

DFT Calculations on the Protonation of Alkanes on HF/SbF 5 Superacids Using Cluster Models

Esteves, Pierre M., Ramírez-Solís, Alejandro, Mota, Claudio J. A.

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 137 KB

english, 2001

15

Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl 2 Molecule

Caffarel, Michel, Giner, Emmanuel, Scemama, Anthony, Ramírez-Solís, Alejandro

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 488 KB

english, 2014

16

Activation of alkanes on zeolites: A DFT study of hydride abstraction and dehydrogenation on extra-framework aluminum species

Claudio J. A. Mota, Daniel L. Bhering, Alejandro Ramírez-Solís

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 495 KB

english, 2005

17

Symmetric dissociation of the water molecule with truncation energy error. A benchmark study

Almora-Díaz, César X., Ramírez-Solís, Alejandro, Bunge, Carlos F.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.84 MB

english, 2019

18

Experimental and Theoretical Studies on the Implications of Halide Dependent Aqueous Solvation of Sm(II)

Ramirez-Solis, Alejandro, Bartulovich, Caroline, Chciuk, Tesia V., Hernández-Cobos, Jorge, Saint-Martin, Humberto, Maron, Laurent, Anderson, William R., Li, Anna M., Flowers, Robert A

Journal:

Journal of the American Chemical Society

Year:

2018

Language:

english

File:

PDF, 2.66 MB

english, 2018

19

A Density Functional Theory Based Approach to Extraframework Aluminum Species in Zeolites

Bhering, Daniel L., Ramírez-Solís, Alejandro, Mota, Claudio J. A.

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 151 KB

english, 2003

20

Electronic Charge Density Analysis of Li-Doped Polyacetylene: Molecular vs Periodic Descriptions and Nature of Li-to-Chain Bonding

Hô, Minhhuy, Navarrete-López, Alejandra M., Zicovich-Wilson, Claudio M., Ramírez-Solís, Alejandro

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 503 KB

english, 2013

21

Experimental and Theoretical Studies on the Aqueous Solvation and Reactivity of SmCl 2 and Comparison with SmBr 2 and SmI 2

Ramírez-Solís, Alejandro, Bartulovich, Caroline O., León-Pimentel, César Iván, Saint-Martin, Humberto, Anderson, William R., Flowers, Robert A.

Journal:

Inorganic Chemistry

Year:

2019

Language:

english

File:

PDF, 2.07 MB

english, 2019

22

Experimental and Theoretical Characterization of Arsenite in Water: Insights into the Coordination Environment of As−O

Ramírez-Solís, Alejandro, Mukopadhyay, Rita, Rosen, Barry P., Stemmler, Timothy L.

Journal:

Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 82 KB

english, 2004

23

radiative lifetime of copper halides

Ramírez-Solís, Alejandro

Journal:

Physical Review A

Year:

1993

Language:

english

File:

PDF, 207 KB

english, 1993

24

Bi- and tridentate stannylphosphines and their coordination to low-valent platinum

Salazar-Díaz, J. Jacobo, Muñoz-Hernández, Miguel A., Rufino-Felipe, Ernesto, Flores-Alamo, Marcos, Ramírez-Solís, Alejandro, Montiel-Palma, Virginia

Journal:

Dalton Transactions

Year:

2019

File:

PDF, 782 KB

2019

25

ChemInform Abstract: The Nature of Superacid Electrophilic Species in HF/SbF5: A Density Functional Theory Study.

Pierre M. Esteves, Alejandro Ramirez-Solis, Claudio J. A. Mota

Journal:

Year:

2002

File:

PDF, 25 KB

2002

26

Nonadditive effects on the stability of Be3: A benchmark CASSCF + averaged quadratic coupled cluster study of the equilateral and linear symmetrical configurations

Alejandro Ramírez-Solís, Octavio Novaro

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 746 KB

english, 2012

27

The Alkane σ-Bond Basicity Scale Revisited

Esteves, Pierre M., Alberto, Gabriel G. P., Ramírez-Solís, Alejandro, Mota, Claudio J. A.

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 78 KB

english, 1999

28

ON THE N-REPRESENTABILITY AND UNIVERSALITY OF F[ρ] IN THE HOHENBERG-KOHN-SHAM VERSION OF DENSITY FUNCTIONAL THEORY

LUDEÑA, EDUARDO V., ILLAS, FRANCESC, RAMIREZ-SOLIS, ALEJANDRO

Journal:

International Journal of Modern Physics B

Year:

2008

Language:

english

File:

PDF, 201 KB

english, 2008

29

Experimental and Theoretical Studies on the Aqueous Solvation and Reactivity of SmCl 2 and Comparison with SmBr 2 and SmI 2

Ramírez-Solís, Alejandro, Bartulovich, Caroline O., León-Pimentel, César Iván, Saint-Martin, Humberto, Anderson, William R., Flowers, Robert A.

Journal:

Inorganic Chemistry

Year:

2019

File:

PDF, 2.07 MB

2019

30

Proton donor effects on the reactivity of SmI2. Experimental and Theoretical Studies on Methanol Solvation vs. Aqueous Solvation

Flowers, Robert, Ramirez-Solis, Alejandro, Bartulovich, Caroline, Saint-Martin, Humberto, LeÃ³n-Pimentel, CÃ©sar, Boekell, Nicholas

Journal:

Dalton Transactions

Year:

2020

File:

PDF, 3.57 MB

2020

31

Aqueous Solvation of SmI 3 : A Born–Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach

Ramirez-Solis, Alejandro, Amaro-Estrada, Jorge Iván, Hernández-Cobos, Jorge, Maron, Laurent

Journal:

Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 2.76 MB

english, 2018

32

Hydration of CH 3 HgOH and CH 3 HgCl compared to HgCl 2 , HgClOH, and Hg(OH) 2 : A DFT microsolvation cluster approach

Amaro-Estrada, Jorge I., Hernández-Cobos, Jorge, Saint-Martin, Humberto, Maron, Laurent, Ramírez-Solís, Alejandro

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 4.46 MB

english, 2018

33

Symmetric dissociation of the water molecule with truncation energy error. A benchmark study

Almora-Díaz, César X., Ramírez-Solís, Alejandro, Bunge, Carlos F.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

File:

PDF, 1.84 MB

2019

34

The Nature of Superacid Electrophilic Species in HF/SbF 5 : A Density Functional Theory Study

Esteves, Pierre M., Ramírez-Solís, Alejandro, Mota, Claudio J. A.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 83 KB

english, 2002

35

Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers

Kirtman, Bernard, Bonness, Sean, Ramirez-Solis, Alejandro, Champagne, Benoit, Matsumoto, Hironori, Sekino, Hideo

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 417 KB

english, 2008

36

Ab Initio Study of the Adamantonium Cations: the Protonated Adamantane

Esteves, Pierre M., Alberto, Gabriel G. P., Ramírez-Solís, Alejandro, Mota, Claudio J. A.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 78 KB

english, 2001

37

A theoretical study of alkane protonation in HF/SbF5 superacid system

Esteves, Pierre M., Ramírez-Solís, Alejandro, Mota, Claudio J. A.

Journal:

Journal of the Brazilian Chemical Society

Year:

2000

Language:

english

File:

PDF, 25 KB

english, 2000

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