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1

On the Importance of Prereactive Complexes in Molecule−Radical Reactions: Hydrogen Abstraction from Aldehydes by OH

Raúl Alvarez-Idaboy, J., Mora-Diez, Nelaine, Boyd, Russell J., Vivier-Bunge, Annik

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 158 KB

english, 2001

2

Computational Quantum Chemistry: A Reliable Tool in the Understanding of Gas-Phase Reactions

Galano, Annia, Alvarez-Idaboy, J. Raúl, Vivier-Bunge, Annik

Journal:

Journal of Chemical Education

Year:

2006

Language:

english

File:

PDF, 318 KB

english, 2006

3

Ab-initio study of initial atmospheric oxidation reactions of C3 and C4 alkanes

Garc�a-Cruz, Isidoro, Ruiz-Santoyo, M. E., Alvarez-Idaboy, J. Ra�l, Vivier-Bunge, Annik

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 290 KB

english, 1999

4

Eigenfunctions of spin and orbital angular momentum by the projection operator technique

Carlos F. Bunge, Annik Bunge

Journal:

Journal of Computational Physics

Year:

1971

Language:

english

File:

PDF, 433 KB

english, 1971

5

Spin eigenfunctions for many-electron calculations

Annik Vivier Bunge, Carlos F. Bunge, Rocio Jáuregui, Gerardo Cisneros

Journal:

Computers & Chemistry

Year:

1989

Language:

english

File:

PDF, 1.14 MB

english, 1989

6

Symmetry eigenfunctions suitable for many-electron theories and calculations. I. Mainly atoms

Carlos F. Bunge, Annik Bunge

Journal:

International Journal of Quantum Chemistry

Year:

1973

Language:

english

File:

PDF, 874 KB

english, 1973

7

Rate Coefficient and Mechanism of the Gas Phase OH Hydrogen Abstraction Reaction from Formic Acid: A Quantum Mechanical Approach

Galano, Annia, Alvarez-Idaboy, J. Raúl, Ruiz-Santoyo, Ma. Esther, Vivier-Bunge, Annik

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 169 KB

english, 2002

8

A Possible Mechanism for Furan Formation in the Tropospheric Oxidation of Dienes

Francisco-Márquez, Misaela, Alvarez-Idaboy, J. Raúl, Galano, Annia, Vivier-Bunge, Annik

Journal:

Environmental Science & Technology

Year:

2005

Language:

english

File:

PDF, 281 KB

english, 2005

9

An effective force field to reproduce the solubility of MTBE in water

Pérez de la Luz, Alexander, Iuga, Cristina, Vivier-Bunge, Annik

Journal:

Year:

2020

File:

PDF, 1.02 MB

2020

10

Energetics of mechanism of OH-propene reaction at low pressures in inert atmosphere

Alvarez-Idaboy, J. Ra�l, D�az-Acosta, Irina, Vivier-Bunge, Annik

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 222 KB

english, 1998

11

DFT and MP2 molecular orbital determination of OH-toluene-O2 isomeric structures in the atmospheric oxidation of toluene

Garc�a-Cruz, Isidoro, Castro, Miguel, Vivier-Bunge, Annik

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 286 KB

english, 2000

12

Mechanism of the OH–propene–O2 reaction: An ab initio study

Irina Díaz-Acosta, J. Raúl Alvarez-Idaboy, Annik Vivier-Bunge

Journal:

International Journal of Chemical Kinetics

Year:

1999

Language:

english

File:

PDF, 172 KB

english, 1999

13

Mechanism and Kinetics of the Reaction of OH Radicals with Glyoxal and Methylglyoxal: A Quantum Chemistry+CVT/SCT Approach

Annia Galano, J. Raúl Alvarez-Idaboy, Ma. Esther Ruiz-Santoyo, Annik Vivier-Bunge

Journal:

Year:

2004

Language:

english

File:

PDF, 252 KB

english, 2004

14

Theoretical Investigation of the OH.-Initiated Oxidation of Benzaldehyde in the Troposphere

Cristina Iuga, Annia Galano, Annik Vivier-Bunge

Journal:

Year:

2008

Language:

english

File:

PDF, 297 KB

english, 2008

15

OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach

Annia Galano, J. Raúl Alvarez-Idaboy, Luis A. Montero, Annik Vivier–Bunge

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 401 KB

english, 2001

16

VHQRII: An accurate, modular and fast diagonalization routine for vector processors

Manuel Berrondo, Annik Vivier Bunge, Carlos F. Bunge

Journal:

Computers & Chemistry

Year:

1986

Language:

english

File:

PDF, 524 KB

english, 1986

17

HQRII1: An accurate, portable and fast diagonalization routine

Annik Vivier Bunge, Carlos F. Bunge

Journal:

Computers & Chemistry

Year:

1986

Language:

english

File:

PDF, 635 KB

english, 1986

18

New algorithm and FORTRAN module to carry out the four-index transformation of atomic and molecular physics wholly in central memory

Carlos F. Bunge, Annik Vivier Bunge, Gerardo Cisneros, Jean-Pierre Daudey

Journal:

Computers & Chemistry

Year:

1988

Language:

english

File:

PDF, 1.14 MB

english, 1988

19

E4ITD: A general FORTRAN implementation of the 4IT algorithm

Gerardo Cisneros, Carlos F. Bunge, Annik Vivier Bunge, Jean-Pierre Daudey

Journal:

Computers & Chemistry

Year:

1988

Language:

english

File:

PDF, 1.24 MB

english, 1988

20

V4ITD: A portable and efficient FORTRAN implementation of the 4IT algorithm using virtual memory and an external storage device

Carlos F. Bunge, Annik Vivier Bunge, Gerardo Cisneros, Jean-Pierre Daudey

Journal:

Computers & Chemistry

Year:

1988

Language:

english

File:

PDF, 1.86 MB

english, 1988

21

Angular momentum eigenfunctions for many-electron calculations

Rocio Jáuregui, Carlos F. Bunge, Annik Vivier bunge, Gerardo Cisneros

Journal:

Computers & Chemistry

Year:

1989

Language:

english

File:

PDF, 1.10 MB

english, 1989

22

Molecular symmetry eigenfunctions for many-electron calculations

Gerardo Cisneros, Rocio Jáuregui, Carlos F. Bunge, Annik Vivier Bunge

Journal:

Computers & Chemistry

Year:

1989

Language:

english

File:

PDF, 1.08 MB

english, 1989

23

Symmetry-eigenfunctions for many-electron atoms and molecules: A unified and friendly approach for frontier research and student training

Annik Vivier Bunge, Carlos F. Bunge, Rocio Jáuregui, Gerardo Cisneros

Journal:

Computers & Chemistry

Year:

1989

Language:

english

File:

PDF, 1.80 MB

english, 1989

24

Systematic search of excited states of negative ions lying above the ground state of the neutral atom

Carlos F. Bunge, Manuel Galán, Rocío Jáuregui, Annik Vivier Bunge

Journal:

Nuclear Instruments and Methods in Physics Research

Year:

1982

Language:

english

File:

PDF, 535 KB

english, 1982

25

Quantum chemistry and TST study of the mechanism and kinetics of the butadiene and isoprene reactions with mercapto radicals

Misaela Francisco-Márquez, J. Raul Alvarez-Idaboy, Annia Galano, Annik Vivier-Bunge

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 393 KB

english, 2008

26

Stability and selectivity trends in the addition of atomic radicals to xylenes

Victor Hugo Uc, André Grand, Annik Vivier-Bunge

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 306 KB

english, 2004

27

A theoretical investigation of the mechanism of the NO3 addition to alkenes

Rocío Cartas-Rosado, J. Raúl Alvarez-Idaboy, Annia Galano-Jiménez, Annik Vivier-Bunge

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 361 KB

english, 2004

28

Selectivity in radical alkylation of substituted pyrroles

Cristina Iuga, Simón Olguín Uribe, Luis D. Miranda, Annik Vivier-Bunge

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 311 KB

english, 2010

29

Calculations of atomic electron affinities

Carlos F. Bunge, Annik Vivier Bunge

Journal:

International Journal of Quantum Chemistry

Year:

1978

Language:

english

File:

PDF, 616 KB

english, 1978

30

Accurate electron density and one-electron properties for the beryllium atom

Rodolfo O. Esquivel, Annik Vivier Bunge

Journal:

International Journal of Quantum Chemistry

Year:

1987

Language:

english

File:

PDF, 629 KB

english, 1987

31

Non-alkane behavior of cyclopropane and its derivatives: characterization of unconventional hydrogen bond interactions

Annia Galano, J. Raúl Alvarez-Idaboy, Annik Vivier-Bunge

Journal:

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

Year:

2007

Language:

english

File:

PDF, 586 KB

english, 2007

32

On the mechanism of the OH initiated oxidation of acetylene in the presence of O2and NOx

Annia Galano, Luis Gerardo Ruiz-Suárez, Annik Vivier-Bunge

Journal:

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

Year:

2008

Language:

english

File:

PDF, 407 KB

english, 2008

33

Molecular structure and spectroscopic properties of polyaromatic heterocycles by first principle calculations: spectroscopic shifts with the adsorption of thiophene on phyllosilicate surface

Claro Ignacio Sainz-Díaz, Misaela Francisco-Márquez, Annik Vivier-Bunge

Journal:

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

Year:

2010

Language:

english

File:

PDF, 464 KB

english, 2010

34

On the possible catalytic role of a single water molecule in the acetone

Cristina Iuga, J. Raul Alvarez-Idaboy, Annik Vivier-Bunge

Journal:

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

Year:

2011

Language:

english

File:

PDF, 464 KB

english, 2011

35

Single water-molecule catalysis in the glyoxal + OH reaction under tropospheric conditions: Fact or fiction? A quantum chemistry and pseudo-second order computational kinetic study

Cristina Iuga, J. Raul Alvarez-Idaboy, Annik Vivier-Bunge

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 487 KB

english, 2010

36

Molecular Description of Indigo Oxidation Mechanisms Initiated by OH and OOH Radicals

Iuga, Cristina, Ortíz, Elba, Alvarez-Idaboy, J. Raul, Vivier-Bunge, Annik

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.08 MB

english, 2012

37

Tropospheric degradation of ethylene glycol monovinyl and divinyl ethers: A mechanistic and kinetic study

Alexander Pérez de la Luz, Cristina Iuga, Juan Raúl Alvarez-Idaboy, Elba Ortíz, Annik Vivier-Bunge

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 1.50 MB

english, 2012

38

Accurate determination of the Fermi-contact interaction in atomic lithium

Rodolfo O. Esquivel, Annik Vivier-Bunge, Vedene H. Smith Jr

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 98 KB

english, 1998

39

On the OH initiated oxidation of C2–C5 aliphatic aldehydes in the presence of mineral aerosols

Cristina Iuga, C. Ignacio Sainz-Díaz, Annik Vivier-Bunge

Journal:

Geochimica et Cosmochimica Acta

Year:

2010

Language:

english

File:

PDF, 604 KB

english, 2010

40

Theoretical Determination of the Rate Constant for OH Hydrogen Abstraction from Toluene

Uc, Víctor H., Alvarez-Idaboy, J. Raúl, Galano, Annia, García-Cruz, Isidoro, Vivier-Bunge, Annik

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 155 KB

english, 2006

41

Hartree-Fock and Roothaan-Hartree-Fock energies for the ground states of He through Xe

Bunge, Carlos F., Barrientos, José A., Bunge, Annik Vivier, Cogordan, J. A.

Journal:

Physical Review A

Year:

1992

Language:

english

File:

PDF, 245 KB

english, 1992

42

ROS Initiated Oxidation of Dopamine under Oxidative Stress Conditions in Aqueous and Lipidic Environments

Iuga, Cristina, Alvarez-Idaboy, J. Raul, Vivier-Bunge, Annik

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 3.90 MB

english, 2011

43

A Quantum Chemical and Classical Transition State Theory Explanation of Negative Activation Energies in OH Addition To Substituted Ethenes

Alvarez-Idaboy, J. Raúl, Mora-Diez, Nelaine, Vivier-Bunge, Annik

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 86 KB

english, 2000

44

Simple correlated wave functions for accurate electron densities: An application to neon

Bunge, Annik Vivier, Esquivel, Rodolfo O.

Journal:

Physical Review A

Year:

1986

Language:

english

File:

PDF, 703 KB

english, 1986

45

A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture

Iuga, Cristina, Solís, Corina, Alvarez-Idaboy, J. Raúl, Martínez, Miguel Ángel, Mondragón, Ma. Antonieta, Vivier-Bunge, Annik

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.06 MB

english, 2014

46

New Channels in the Reaction Mechanism of the Atmospheric Oxidation of Toluene

Uc, Victor Hugo, García-Cruz, Isidoro, Hernández-Laguna, Alfonso, Vivier-Bunge, Annik

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 158 KB

english, 2000

47

Can a Single Water Molecule Really Catalyze the Acetaldehyde + OH Reaction in Tropospheric Conditions?

Iuga, Cristina, Alvarez-Idaboy, J. Raul, Reyes, Lino, Vivier-Bunge, Annik

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 1.37 MB

english, 2010

48

Mechanism and Kinetics of the Water-Assisted Formic Acid + OH Reaction under Tropospheric Conditions

Iuga, Cristina, Alvarez-Idaboy, J. Raul, Vivier-Bunge, Annik

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.20 MB

english, 2011

49

Theoretical Explanation of Nonexponential OH Decay in Reactions with Benzene and Toluene under Pseudo-First-Order Conditions

Uc, Víctor Hugo, Alvarez-Idaboy, J. Raúl, Galano, Annia, Vivier-Bunge, Annik

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 269 KB

english, 2008

50

Toward the laboratory identification of cyclopropenylidene

Lee, Timothy J., Bunge, Annik, Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1985

Language:

english

File:

PDF, 775 KB

english, 1985

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