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1

Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test case

Bernal-Uruchurtu, M. I., Martins-Costa, M. T. C., Millot, C., Ruiz-L�pez, M. F.

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 217 KB

english, 2000

2

An improved semiempirical method for hydrated systems

W. Harb, M. I. Bernal-Uruchurtu, M. F. Ruiz-López

Journal:

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

Year:

2004

Language:

english

File:

PDF, 587 KB

english, 2004

3

Can semi-empirical models describe HCl dissociation in water?

O. I. Arillo-Flores, M. F. Ruiz-López, M. I. Bernal-Uruchurtu

Journal:

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

Year:

2007

Language:

english

File:

PDF, 599 KB

english, 2007

4

Theoretical study of the experimental coordination behavior of N-(2-aminophenyl)-d-glycero-d-gulo-heptonamide to Hg(II) ion

Margarita I. Bernal-Uruchurtu, Alejandro J. Metta-Magaña, Jorge A. Guerrero-Álvarez, Reyna Reyes-Martínez, Hugo Tlahuext

Journal:

Carbohydrate Research

Year:

2008

Language:

english

File:

PDF, 581 KB

english, 2008

5

Basic ideas for the correction of semiempirical methods describing H-bonded systems

M.I. Bernal-Uruchurtu, M.F. Ruiz-López

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 234 KB

english, 2000

6

Structure, spectroscopy and dynamics of halogen molecules interacting with water

Bernal-Uruchurtu§, Margarita I., Kerenskaya, Galina, Janda, Kenneth C.

Journal:

International Reviews in Physical Chemistry

Year:

2009

Language:

english

File:

PDF, 1.69 MB

english, 2009

7

Theoretical and Experimental Evaluation of Homo- and Heterodimeric Hydrogen-Bonded Motifs Containing Boronic Acids, Carboxylic Acids, and Carboxylate Anions: Application for the Generation of Highly Stable Hydrogen-Bonded Supramolecular Systems

Rodríguez-Cuamatzi, Patricia, Arillo-Flores, Oscar I., Bernal-Uruchurtu, Margarita I., Höpfl, Herbert

Journal:

Crystal Growth & Design

Year:

2005

Language:

english

File:

PDF, 248 KB

english, 2005

8

Br2dissociation in water clusters: the catalytic role of water

J. J. Santoyo-Flores, A. Cedillo, M. I. Bernal-Uruchurtu

Journal:

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

Year:

2013

Language:

english

File:

PDF, 455 KB

english, 2013

9

Metal coordination compounds derived from tinidazole and transition metals. Halogen and oxygen lone pair···π interactions

Alfaro-Fuentes, Israel, López-Sandoval, Horacio, Mijangos, Edgar, Duarte-Hernández, Angélica M., Rodriguez-López, Germán, Bernal-Uruchurtu, Margarita I., Contreras, Rosalinda, Flores-Parra, Angelina,

Journal:

Year:

2014

Language:

english

File:

PDF, 2.41 MB

english, 2014

10

Theoretical insights on electron donor–acceptor interactions involving carbon dioxide

San-Fabián, Emilio, Ingrosso, Francesca, Lambert, Alexandrine, Bernal-Uruchurtu, Margarita I., Ruiz-López, Manuel F.

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 954 KB

english, 2014

11

On the Unusual Properties of Halogen Bonds: A Detailed ab Initio Study of X 2 −(H 2 O) 1−5 clusters (X = Cl and Br)

Bernal-Uruchurtu, Margarita I., Hernández-Lamoneda, Ramón, Janda, Kenneth C.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.35 MB

english, 2009

12

Simulation of Liquid Water Using Semiempirical Hamiltonians and the Divide and Conquer Approach

Monard, G., Bernal-Uruchurtu, M. I., van der Vaart, A., Merz, K. M., Ruiz-López, M. F.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 140 KB

english, 2005

13

On the Organizing Role of Water Molecules in the Assembly of Boronic Acids and 4,4′-Bipyridine: 1D, 2D and 3D Hydrogen-Bonded Architectures Containing Cyclophane-Type Motifs

Rodríguez-Cuamatzi, Patricia, Luna-García, Rolando, Torres-Huerta, Aaron, Bernal-Uruchurtu, Margarita I., Barba, Victor, Höpfl, Herbert

Journal:

Crystal Growth & Design

Year:

2009

Language:

english

File:

PDF, 767 KB

english, 2009

14

On the Molecular Basis of Water Hydrolysis. A Detailed ab Initio Study

Bernal-Uruchurtu, M. I., Ortega-Blake, I.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 158 KB

english, 1999

15

Charge Separation Process in Water Clusters Containing HCl. Molecular Dynamics Study Using Semiempirical Hamiltonians

Arillo Flores, Oscar Ivan, Bernal-Uruchurtu, Margarita I.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.93 MB

english, 2010

16

Large Shift and Small Broadening of Br 2 Valence Band upon Dimer Formation with H 2 O: An Ab Initio Study

Franklin-Mergarejo, Ricardo, Rubayo-Soneira, Jesus, Halberstadt, Nadine, Ayed, Tahra, Bernal-Uruchurtu, Margarita I., Hernández-Lamoneda, Ramón, Janda, Kenneth C.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.50 MB

english, 2011

17

The crystal and molecular structures of N , N ′-di(2-acetylcyclohexenyl)ethylenediamine and its copper(II) complex

Fernández-G., Juan N., Enríquez, Raúl G., Tobón-Cervantes, Amalia, Bernal-Uruchurtu, Margarita I., Villena-I, René, Reynolds, William F., Yang, Ji-Ping

Journal:

Canadian Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 340 KB

english, 1993

18

A refined Monte Carlo study of Mg2+ and Ca2+ hydration

Bernal-Uruchurtu, M. I., Ortega-Blake, I.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 452 KB

english, 1995

19

Communication: Ab initio study of O4H+: A tracer molecule in the interstellar medium?

Xavier, George D., Bernal-Uruchurtu, Margarita I., Hernández-Lamoneda, Ramón

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 706 KB

english, 2014

20

Erratum: “Communication: Ab initio study of O4H+: A tracer molecule in the interstellar medium?” [J. Chem. Phys. 141, 081101 (2014)]

Xavier, George D., Bernal-Uruchurtu, Margarita I., Hernández-Lamoneda, Rámon

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 261 KB

english, 2014

21

Experimental and Theoretical Analysis of the Hydrogen-bonding Motifs Formed Between the Carboxyl and the Carboxylate Group: Towards a Systematic Classification of their Supramolecular Motifs

Rodríguez-Cuamatzi, P., Arillo-Flores, O. I., Bernal-Uruchurtu, M. I., Höpfl, H.

Journal:

Supramolecular Chemistry

Year:

2007

Language:

english

File:

PDF, 1.41 MB

english, 2007

22

A mobile charge densities in harmonic oscillators (MCDHO) molecular model for numerical simulations: The water–water interaction

Saint-Martin, Humberto, Hernández-Cobos, Jorge, Bernal-Uruchurtu, Margarita I., Ortega-Blake, Iván, Berendsen, Herman J. C.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 406 KB

english, 2000

23

Motion of Br 2 Molecules in Clathrate Cages. A Computational Study of the Dynamic Effects on Its Spectroscopic Behavior

Bernal-Uruchurtu, M. I., Janda, Kenneth C., Hernández-Lamoneda, R.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.73 MB

english, 2015

24

Density-Difference-Driven Optimized Embedding Potential Method To Study the Spectroscopy of Br 2 in Water Clusters

Roncero, Octavio, Aguado, Alfredo, Batista-Romero, Fidel A., Bernal-Uruchurtu, Margarita I., Hernández-Lamoneda, Ramón

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 2.67 MB

english, 2015

25

Ground state analytical ab initio intermolecular potential for the Cl2-water system

Hormain, Laureline, Monnerville, Maurice, Toubin, Céline, Duflot, Denis, Pouilly, Brigitte, Briquez, Stéphane, Bernal-Uruchurtu, Margarita I., Hernández-Lamoneda, Ramón

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.87 MB

english, 2015

26

Performance of local correlation methods for halogen bonding: The case of Br2–(H2O)n,n = 4,5 clusters and Br2@51262 clathrate cage

Batista-Romero, Fidel A., Pajón-Suárez, Pedro, Bernal-Uruchurtu, Margarita I., Hernández-Lamoneda, Ramón

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.52 MB

english, 2015

27

Comment on “Examining the influence of the [Zn(H2O)6]2+ geometry change on the Monte Carlo simulations of Zn2+ in water” [J. Chem. Phys. 105 , 5968 (1996)]

Bernal-Uruchurtu, M. I., Hernandez-Cobos, J., Ortega-Blake, I.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 192 KB

english, 1998

28

Is Br2 hydration hydrophobic?

Alcaraz-Torres, A., Gamboa-Suárez, A., Bernal-Uruchurtu, M. I.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 9.28 MB

english, 2017

29

Density Functional Study on the Fundamental and Valence Excited States of Dibromine in T , P , and H Clathrate Cages

Morera-Boado, Cercis, Gamboa-SuÃ¡rez, Antonio, Bernal-Uruchurtu, Margarita I., Hernandez-Lamoneda, RamÃ³n

Journal:

Journal of Physical Chemistry A

Year:

2020

File:

PDF, 12.21 MB

2020

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