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1

Quantum chemical study of the effect ofπ-bridge on the optical and electronic properties of sensitizers for DSSCs incorporating dioxythiophene and thiophene units

Delgado-Montiel, Tomás, Baldenebro-López, Jesús, Soto-Rojo, Rody, Glossman-Mitnik, Daniel

Journal:

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

Year:

2016

Language:

english

File:

PDF, 1.06 MB

english, 2016

2

Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A–F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint

Flores-Holguín, Norma, Frau, Juan, Glossman-Mitnik, Daniel

Journal:

Year:

2019

Language:

english

File:

PDF, 1.10 MB

english, 2019

3

Density functional theory study of indigo and its derivatives as photosensitizers for dye-sensitized solar cells

Cervantes-Navarro, Francisco, Glossman-Mitnik, Daniel

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2013

Language:

english

File:

PDF, 19.31 MB

english, 2013

4

Computational Molecular Nanoscience Study of the Properties of Copper Complexes for Dye-Sensitized Solar Cells

Baldenebro-López, Jesús, Castorena-González, José, Flores-Holguín, Norma, Almaral-Sánchez, Jorge, Glossman-Mitnik, Daniel

Journal:

International Journal of Molecular Sciences

Year:

2012

Language:

english

File:

PDF, 1.24 MB

english, 2012

5

Computational Nanochemistry Report on the Oxicams—Conceptual DFT Indices and Chemical Reactivity

Martínez-Araya, Jorge Ignacio, Salgado-Morán, Guillermo, Glossman-Mitnik, Daniel

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 1.30 MB

english, 2013

6

Quantum chemical study of a new class of sensitisers: influence of the substitution of aromatic rings on the properties of copper complexes

Baldenebro-López, Jesús, Castorena-González, José, Flores-Holguín, Norma, Glossman-Mitnik, Daniel

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 508 KB

english, 2014

7

Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a

Alvarado-González, Mónica, Flores-Holguín, Norma, Glossman-Mitnik, Daniel

Journal:

International Journal of Photoenergy

Year:

2013

Language:

english

File:

PDF, 1.49 MB

english, 2013

8

Assessment of ten density functionals through the use of local hyper–softness to get insights about the catalytic activity

Martínez-Araya, Jorge I., Glossman-Mitnik, Daniel

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.09 MB

english, 2018

9

Supramolecular arrangement and photophysical properties of a dinuclear cyanophenylboronic acid ester

Cárdenas-Valenzuela, A. Jaquelin, Baldenebro-López, Jesús, Guerrero-Álvarez, Jorge A., Höpfl, Herbert, Glossman-Mitnik, Daniel, Campos-Gaxiola, José J., Cruz-Enríquez, Adriana

Journal:

Acta Crystallographica Section C Structural Chemistry

Year:

2018

Language:

english

File:

PDF, 1.19 MB

english, 2018

10

Density Functional Theory || New Insights and Horizons from the Linear Response Function in Conceptual DFT

Glossman-Mitnik, Daniel

Year:

2019

Language:

english

File:

PDF, 3.62 MB

english, 2019

11

Theoretical modifications of the molecular structure of Aurantinidin and Betanidin dyes to improve their efficiency as dye-sensitized solar cells

Obasuyi, Aanuoluwapo Raphael, Glossman-Mitnik, Daniel, Flores-HolguÃn, Norma

Journal:

Journal of Computational Electronics

Year:

2020

Language:

english

File:

PDF, 1.16 MB

english, 2020

12

Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins AâH

Flores-HolguÃn, Norma, Frau, Juan, Glossman-Mitnik, Daniel

Journal:

Year:

2020

File:

PDF, 38.11 MB

2020

13

Theoretical study of electronic properties of organic photovoltaic materials

Erika Ivonne López-Martínez, Luz María Rodríguez-Valdez, Norma Flores-Holguín, Alfredo Márquez-Lucero, Daniel Glossman-Mitnik

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 446 KB

english, 2009

14

Band structure, optical properties and infrared spectrum of glycine–sodium nitrate crystal

J. Hernández-Paredes, D. Glossman-Mitnik, H.E. Esparza-Ponce, M.E. Alvarez-Ramos, A. Duarte-Moller

Journal:

Journal of Molecular Structure

Year:

2008

Language:

english

File:

PDF, 442 KB

english, 2008

15

Exploration of the kinetic and thermochemical abilities for the free radical scavenging of two quercetin conformers

Ana María Mendoza-Wilson, Rogerio R. Sotelo-Mundo, René R. Balandrán-Quintana, Daniel Glossman-Mitnik, Marco a. Sántiz-gómez, karina D. García-orozco

Journal:

Journal of Molecular Structure

Year:

2010

Language:

english

File:

PDF, 624 KB

english, 2010

16

Molecular modeling of the melting temperature of a tuberculosis DNA nanobiosensor

D. Glossman-Mitnik, M. Alvarado-González, E. Orrantia-Borunda

Journal:

New Biotechnology

Year:

2009

Language:

english

File:

PDF, 61 KB

english, 2009

17

Effects of sulfur substitutional impurities on (ZnO)n clusters (n = 4–12) using density functional theory

Manuel Alberto Flores-Hidalgo, Diana Barraza-Jiménez, Daniel Glossman-Mitnik

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 501 KB

english, 2011

18

DFT studies of functionalized carbon nanotubes and fullerenes as nanovectors for drug delivery of antitubercular compounds

Marco Gallo, Alejandra Favila, Daniel Glossman-Mitnik

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 901 KB

english, 2007

19

CBS-QB3 calculation of quantum chemical molecular descriptors of isomeric thiadiazoles

Daniel Glossman-Mitnik

Journal:

Journal of Molecular Graphics and Modelling

Year:

2006

Language:

english

File:

PDF, 192 KB

english, 2006

20

Thermal, mechanical, and electronic properties of glycine-sodium nitrate crystal

J. Hernández-Paredes, Daniel Glossman-Mitnik, O. Hernández-Negrete, H. Esparza-Ponce, M.E. Alvarez R, R. Rodríguez Mijangos, A. Duarte-Moller

Journal:

Journal of Physics and Chemistry of Solids

Year:

2008

Language:

english

File:

PDF, 560 KB

english, 2008

21

Optimized structure and thermochemical properties of flavonoids determined by the CHIH(medium)–DFT model chemistry versus experimental techniques

Ana Marı´a Mendoza-Wilson, Daniel Lardizabal-Gutiérrez, Enrique Torres-Moye, Luis Fuentes-Cobas, René R. Balandrán-Quintana, Alejandro Camacho-Dávila, Armando Quintero-Ramos, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure

Year:

2007

Language:

english

File:

PDF, 791 KB

english, 2007

22

CHIH-DFT determination of the molecular structure and infrared and ultraviolet spectra of -solanine

Daniel Glossman-Mitnik

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2007

Language:

english

File:

PDF, 284 KB

english, 2007

23

CHIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the antiparasitic drug megazol

Norma Flores-Holguı́n, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 136 KB

english, 2004

24

CHIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of potentially organic corrosion inhibitors

Luz Marı́a Rodrı́guez-Valdez, Alberto Martı́nez-Villafañe, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 182 KB

english, 2004

25

CHIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin

Ana Marı́a Mendoza-Wilson, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 160 KB

english, 2004

26

Computational simulation of the molecular structure and properties of heterocyclic organic compounds with possible corrosion inhibition properties

Luz María Rodríguez-Valdez, Alberto Martínez-Villafañe, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 235 KB

english, 2005

27

CHIH-DFT determination of the electrical, optical, and magnetic properties and NICS aromaticity of megazol

Norma Flores-Holguín, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 108 KB

english, 2005

28

CHIH-DFT study of the electronic properties and chemical reactivity of quercetin

Ana María Mendoza-Wilson, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 209 KB

english, 2005

29

CHIH-DFT theoretical study of isomeric thiatriazoles and their potential activity as corrosion inhibitors

Luz María Rodríguez-Valdez, Alberto Martínez-Villafañe, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 181 KB

english, 2005

30

CHIH-DFT determination of the reactivity sites of the antiparasitic drug megazol

Norma Flores-Holguín, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 165 KB

english, 2005

31

G3-B3 calculation of the molecular structure and descriptors of isomeric thiadiazoles

Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 121 KB

english, 2005

32

Theoretical study of the molecular properties and chemical reactivity of (+)-catechin and (−)-epicatechin related to their antioxidant ability

Ana María Mendoza-Wilson, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 424 KB

english, 2006

33

CHIH-DFT determination of the dipole moment, polarizability and hyperpolarizability of γ-solanine

Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 242 KB

english, 2007

34

CHIH-DFT computational molecular characterization of acenaphto[1,2-c]-1,2,5-thiadiazole 1,1-dioxide

Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 514 KB

english, 2007

35

Computational note on the calculation of the dipole moment, polarizability and hyperpolarizability of solanidine

Norma Flores-Holguín, Luz María Rodríguez-Valdez, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 64 KB

english, 2008

36

Theoretical study of chemical reactivity of the main species in the α-pinene isomerization reaction

Norma Flores-Holguín, A. Aguilar-Elguézabal, L.M. Rodríguez-Valdez, D. Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 639 KB

english, 2008

37

CHIH-DFT computational molecular characterization of phenanthro [9,10-c]-1,2,5-thiadiazole 1,1-dioxide

Norma Flores-Holguín, Luz María Rodríguez-Valdez, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 730 KB

english, 2008

38

Molecular structure and substitution effects on diphenylanthrazolines for organic semiconductors: A theoretical study

Daniel Glossman-Mitnik, Diana Barraza-Jiménez, Alberto Flores-Hidalgo, Luz María Rodríguez-Valdez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 377 KB

english, 2008

39

Computational note on the calculation of the pKa of fluorescein

Mónica Alvarado-González, Erasmo Orrantia-Borunda, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 116 KB

english, 2008

40

Theoretical analysis of anthracene and its carbonyl and carboxyl derivatives using DFT and TD-DFT

Diana Barraza-Jimenez, Alberto Flores-Hidalgo, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 1005 KB

english, 2009

41

Characterization of the semiquinones and quinones of (−)-epicatechin by means of computational chemistry

Ana María Mendoza-Wilson, Graciela Dolores Ávila-Quezada, René Renato Balandrán-Quintana, Daniel Glossman-Mitnik, Saúl Ruiz-Cruz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 218 KB

english, 2009

42

Theoretical calculations of molecular dipole moment, polarizability, and first hyperpolarizability of glycine–sodium nitrate

J. Hernández-Paredes, Daniel Glossman-Mitnik, A. Duarte-Moller, N. Flores-Holguín

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 312 KB

english, 2009

43

Computational molecular characterization of Coumarin-102

Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 416 KB

english, 2009

44

Computational note on the chemical reactivity of pyrrole derivatives

Nora-Aydee Sánchez-Bojorge, Norma Flores-Holguín, Daniel Glossman-Mitnik, Luz María Rodríguez-Valdez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 127 KB

english, 2009

45

Computational characterization of the β,β-carotene molecule

Teresita Ruiz-Anchondo, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 748 KB

english, 2009

46

TD-DFT/IEFPCM determination of the absorption and emission spectra of DABCYL

Mónica Alvarado-González, Norma Flores-Holguín, Marco Gallo, Erasmo Orrantia-Borunda, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 154 KB

english, 2010

47

Excited states analysis of sulfur substitutional impurities on (ZnO)6 clusters using DFT and TD-DFT

Manuel Alberto Flores Hidalgo, Diana Barraza Jiménez, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 331 KB

english, 2010

48

Crystallographic study and molecular orbital calculations of thiadiazole derivatives. Part 3: 3,4-diphenyl-1,2,5-thiadiazoline 1,1-dioxide, 3,4-diphenyl-1,2,5-thiadiazolidine 1,1-dioxide and 4-ethoxy-5-methyl-3,4-diphenyl-1,2,5-thiadiazoline 1,1-dioxide

E.E. Castellano, O.E. Piro, J.A. Caram, M.V. Mirı́fico, S.L. Aimone, E.J. Vasini, A. Márquez-Lucero, D. Glossman-Mitnik

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 348 KB

english, 2001

49

Crystallographic study and molecular orbital calculations of thiadiazole derivatives. 2. 3,4-diphenyl-1,2,5-thiadiazole 1-monoxide

E.E. Castellano, O.E. Piro, J.A. Caram, M.V. Mirı́fico, S.L. Aimone, E.J. Vasini, A. Márquez-Lucero, D. Glossman-Mitnik

Journal:

Journal of Molecular Structure

Year:

2002

Language:

english

File:

PDF, 449 KB

english, 2002

50

Influence of the basis set and correlation method on the calculation of the dipole moments of isomeric thiadiazoles

Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 109 KB

english, 2003

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