Ignacio Nebot-Gil: search on Z-Library

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1

Diagonalization of Large Matrices: A New Parallel Algorithm

Nebot-Gil, Ignacio

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 1.02 MB

english, 2015

2

DFT Theoretical Study on the Reaction Mechanism of the Nitrate Radical with Alkenes: 2-Butene, Isobutene, 2-Methyl-2-butene, and 2,3-Dimethyl-2-butene

Pérez-Casany, M. Pilar, Nebot-Gil, Ignacio, Sánchez-Marín, José

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 129 KB

english, 2000

3

Ab initio Study of the Mechanism and Thermochemistry of the Atmospheric Reaction NO + O3 → NO2 + O2.

Julio Peiro-Garcia, Ignacio Nebot-Gil

Journal:

Year:

2003

File:

PDF, 61 KB

2003

4

Ab initio study of the mechanism of the atmospheric reaction: NO2 + O3 → NO3 + O2

Julio Peiró-García, Ignacio Nebot-Gil

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 146 KB

english, 2003

5

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

Rosendo Pou-Amérigo, Manuela Merchán, Ignacio Nebot-Gil…

Journal:

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

Year:

1995

Language:

english

File:

PDF, 1.67 MB

english, 1995

6

A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n(n= 3-0) donor-acceptor complexes

Hafid Anane, Soufiane El Houssame, Abdelali El Guerraze, Abdeladim Guermoune, Abderrahim Boutalib, Abedellah Jarid, Ignacio Nebot-Gil, Francisco Tomás

Journal:

Central European Journal of Chemistry

Year:

2008

Language:

english

File:

PDF, 713 KB

english, 2008

7

Theoretical study of the OH addition to the endocyclic and exocyclic double bonds of the d-limonene

Víctor M. Ramírez-Ramírez, Ignacio Nebot-Gil

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 337 KB

english, 2005

8

Fate of several hydroxyalkyl isoprene radicals: Formation of hydroxycarbonyl compounds

Víctor M. Ramírez-Ramírez, Ignacio Nebot-Gil

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 170 KB

english, 2005

9

G2(MP2) study of the substituent effects in the H3BXHnMe3−n (X=N, P; n=0–3) donor–acceptor complexes

Hafid Anane, Abderrahim Boutalib, Ignacio Nebot-Gil, Francisco Tomàs

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 75 KB

english, 1998

10

Ab Initio Study of the Mechanism and Thermochemistry of the Atmospheric Reaction NO + O 3 → NO 2 + O 2

Peiró-García, Julio, Nebot-Gil, Ignacio

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 296 KB

english, 2002

11

Diradicalar or ionic twisted excited states in the singlet cis-trans isomerization of polyenes?

Nebot-Gil, Ignacio, Malrieu, Jean Paul

Journal:

Journal of the American Chemical Society

Year:

1982

Language:

english

File:

PDF, 742 KB

english, 1982

12

Erratum: Theoretical study of the low-lying states of trans-1,3-butadiene [J. Chem. Phys. 97, 7499 (1992)]

Serrano-Andrés, Luis, Sánchez-Marín, José, Nebot-Gil, Ignacio

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 340 KB

english, 1993

13

Ab Initio Study on the Mechanism of the Reactions of the Nitrate Radical with Haloalkenes: 1,2-Dichloroethene, 1,1-Dichloroethene, Trichloroethene, and Tetrachloroethene

Pérez-Casany, M. Pilar, Nebot-Gil, Ignacio, Sánchez-Marín, José

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 100 KB

english, 2000

14

Theoretical study of the OH addition to the β-pinene

Vı́ctor M. Ramı́rez-Ramı́rez, Julio Peiró-Garcı́a, Ignacio Nebot-Gil

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 261 KB

english, 2004

15

Enthalpies of formation of isoprene’s major oxidation byproducts

Montserrat Ochando-Pardo, Ignacio Nebot-Gil, Àngels González-Lafont, José M. Lluch

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 157 KB

english, 2005

16

Size-consistent single-reference methods for electronic correlation: a unified formulation through intermediate hamiltonian theory

José Sánchez-Marín, Ignacio Nebot-Gil, Jean Paul Malrieu, Jean Louis Heully, Daniel Maynau

Journal:

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

Year:

1997

Language:

english

File:

PDF, 1.76 MB

english, 1997

17

Ab Initio Study on the Mechanism of Tropospheric Reactions of the Nitrate Radical with Alkenes: Ethene

Pérez-Casany, M. Pilar, Nebot-Gil, Ignacio, Sánchez-Marín, José, Tomás-Vert, Francisco, Martínez-Ataz, Ernesto, Cabañas-Galán, Beatriz, Aranda-Rubio, Alfonso

Journal:

Journal of Organic Chemistry

Year:

1998

Language:

english

File:

PDF, 67 KB

english, 1998

18

The chemical bonds in CuH, Cu2, NiH, and Ni2 studied with multiconfigurational second order perturbation theory

Pou-Amérigo, Rosendo, Merchán, Manuela, Nebot-Gil, Ignacio, Malmqvist, Per-Åke, Roos, Björn O.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.05 MB

english, 1994

19

On the dissociation energy of Cu2 and CuH using a differential correlation approach

Manuela Merchan, Jean-Pierre Daudey, Remedios Gonzalez-Luque, Ignacio Nebot-Gil

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 688 KB

english, 1990

20

Theoretical EHT study of propene adsorption on model clusters: Part II. Nickel VIIIb and zinc IIb transition metal oxides

Rafael Viruela-Martín, Ignacio Nebot-Gil, Francisco Tomás-Vert, Pedro M. Viruela-Martín

Journal:

Journal of Molecular Catalysis

Year:

1986

Language:

english

File:

PDF, 529 KB

english, 1986

21

Dissociation energies within selected configuration interaction and perturbation theory

Inmaculada García-Cuesta, Luis Serrano-Andrés, Alfredo Sánchez de Merás, Ignacio Nebot-Gil

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 1.02 MB

english, 1993

22

Comparative G2(MP2) molecular orbital study of [H3AlX(CH3)2]− (X=N, P, and As) and H3AlY(CH3)2 (Y=O, S, and Se) donor–acceptor complexes

Abdellah Jarid, Abderrahim Boutalib, Ignacio Nebot-Gil, Francisco Tomás

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 117 KB

english, 2001

23

G2(MP2) Investigation of Alane-[X(CH 3 ) 3 ] - (X = C, Si, and Ge) and Alane-Y(CH 3 ) 3 (Y = N, P, and As) Interactions

Boutalib, Abderrahim, Jarid, Abdellah, Nebot-Gil, Ignacio, Tomás, Francisco

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 38 KB

english, 2001

24

A CI study of the Al/C2H2 and Al/C2H4 π complexes

Josefa Miralles-Sabater, Manuela Merchán, Ignacio Nebot-Gil

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 488 KB

english, 1987

25

Universal model for the calculation of all organic solvent–water partition coefficients

Francisco Torrens, José Sánchez-Marı́n, Ignacio Nebot-Gil

Journal:

Journal of Chromatography A

Year:

1998

Language:

english

File:

PDF, 233 KB

english, 1998

26

Characterizing cavities in model inclusion molecules: a comparative study

Francisco Torrens, José Sánchez-Marı́n, Ignacio Nebot-Gil

Journal:

Journal of Molecular Graphics and Modelling

Year:

1998

Language:

english

File:

PDF, 430 KB

english, 1998

27

Is the CH2OH + O2→ CH2= O + HO2Reaction Barrierless? An Ab Initio Study on the Reaction Mechanism

Víctor M. Ramírez-Ramírez, Luis Serrano-Andrés, Ignacio Nebot-Gil

Journal:

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

Year:

2006

Language:

english

File:

PDF, 123 KB

english, 2006

28

Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene

Serrano-Andrés, Luis, Merchán, Manuela, Nebot-Gil, Ignacio, Lindh, Roland, Roos, Björn O.

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.37 MB

english, 1993

29

Rate Constants for the Hydrogen Abstractions in the OH-Initiated Oxidation of Glycolaldehyde. A Variational Transition-state Theory Calculation

Ochando-Pardo, Montserrat, Nebot-Gil, Ignacio, González-Lafont, Angels, Lluch, José M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 126 KB

english, 2004

30

A theoretical study of the interaction of acetylene with copper and silver monoions

Miralles-Sabater, Josefa, Merchan, Manuela, Nebot-Gil, Ignacio, Viruela-Martin, Pedro M.

Journal:

Journal of Physical Chemistry

Year:

1988

Language:

english

File:

PDF, 942 KB

english, 1988

31

MCSCF determination of the KO molecule ground state.: CAS and basis set dependence

Luis Serrano-Andrés, Alfredo Sánchez de Merás, Rosendo Pou-Amérigo, Ignacio Nebot-Gil

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 908 KB

english, 1992

32

Incorporation of a dispersion energy term to Fraga's atom?atom pair intermolecular potential. Application to benzene, s-tetrazine, and their mixed dimers

Torrens, Francisco, S�nchez-Mar�n, Jos�, Ort�, Enrique, Nebot-Gil, Ignacio

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

1987

Language:

english

File:

PDF, 921 KB

english, 1987

33

Theoretical study of the electronic spectra of cyclopentadiene, pyrrole, and furan

Serrano-Andres, Luis, Merchan, Manuela, Nebot-Gil, Ignacio, Roos, Bjoern O., Fulscher, Markus

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 1.88 MB

english, 1993

34

Ab Initio Study on the Mechanism of Tropospheric Reactions of the Nitrate Radical with Alkenes: Propene

Pérez-Casany, M. Pilar, Nebot-Gil, Ignacio, Sánchez-Marín, José

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 181 KB

english, 2000

35

Vertical spectrum of ethene: uncontracted versus contracted correlation methods and the role of the adapted molecular orbitals

M.Pilar Pérez-Casany, Ignacio Nebot-Gil, José Sánchez-Marı́n, Oscar Castell Marcos, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 91 KB

english, 1998

36

Theoretical study of the formation reaction of the methyl vinyl ketone: A conformational approach

Víctor M. Ramírez-Ramírez, Ignacio Nebot-Gil

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 133 KB

english, 2005

37

Ab initio molecular orbital study of the substituent effect on phosphine–borane complexes

Hafid Anane, Abdellah Jarid, Abderrahim Boutalib, Ignacio Nebot-Gil, Francisco Tomás

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 95 KB

english, 1998

38

A mutliconfigurational study of low-lying electronic states of KO

Luis Serrano-Andrés, Alfredo Sánchez de Merás, Rosendo Pou-Amérigo, Ignacio Nebot-Gil

Journal:

Chemical Physics

Year:

1992

Language:

english

File:

PDF, 1.12 MB

english, 1992

39

Comparative G2(MP2) Study of H 3 NBX 3 and H 3 PBX 3 (X = H, F, and Cl) Donor−Acceptor Complexes

Anane, Hafid, Boutalib, Abderrahim, Nebot-Gil, Ignacio, Tomás, Francisco

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 42 KB

english, 1998

40

Ab initio study on the mechanism of the HCO+O2→HO2+CO reaction

Mónica Martı́nez-Ávila, Julio Peiró-Garcı́a, Vı́ctor M Ramı́rez-Ramı́rez, Ignacio Nebot-Gil

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 127 KB

english, 2003

41

Anab initioCI study on the rotational barrier of the allyl anion

Remedios González-Luque, Ignacio Nebot-Gil, Manuela Merchán, Francisco Tomás

Journal:

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

Year:

1986

Language:

english

File:

PDF, 236 KB

english, 1986

42

Methyl Vinyl Ketone+OH and Methacrolein+OH Oxidation Reactions: A Master Equation Analysis of the Pressure- and Temperature-Dependent Rate Constants

Montserrat Ochando-Pardo, Ignacio Nebot-Gil, Àngels González-Lafont, José M. Lluch

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 186 KB

english, 2007

43

Ab Initio Study on the Mechanism of the Atmospheric Reaction OH+O3→HO2+O2

Julio Peiró-García, Ignacio Nebot-Gil

Journal:

Year:

2003

Language:

english

File:

PDF, 112 KB

english, 2003

44

Analysis of the CIPSI/DCCI approach to characterize the HF AND F2 single bond

Manuela Merchan, Jean-Pierre Daudey, Remedios Gonzalez-Luque, Ignacio Nebot-Gil

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 979 KB

english, 1990

45

CI calculations concerning the styrene cis-trans photoisomerization

Ignacio Nebot-Gil, Jean-Paul Malrieu

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 323 KB

english, 1981

46

Substituent effect on ammonia–borane donor–acceptor complexes: a G2(MP2) molecular orbital study

Hafid Anane, Abdellah Jarid, Abderrahim Boutalib, Ignacio Nebot-Gil, Francisco Tomás

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 102 KB

english, 1998

47

Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A

Torrens, Francisco, Sánchez-Marín, José, Nebot-Gil, Ignacio

Journal:

Year:

1999

Language:

english

File:

PDF, 452 KB

english, 1999

48

Ab Initio Study on the Mechanism of Tropospheric Reactions of the Nitrate Radical with Haloalkenes: Chloroethene

Pérez-Casany, M. Pilar, Sánchez-Marín, José, Nebot-Gil, Ignacio

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 156 KB

english, 2000

49

An Ab Initio Study on the Mechanism of the Atmospheric Reaction NH2+O3→H2NO+O2

Julio Peiró-García, Ignacio Nebot-Gil, Manuela Merchán

Journal:

Year:

2003

Language:

english

File:

PDF, 125 KB

english, 2003

50

An ab initio study on the mechanism of the F + O3 → FO + O2 reaction: comparative reactivity study along the isoelectronic NH2, OH and F radicals series

Julio Peiró-Garcı́a, Ignacio Nebot-Gil

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 208 KB

english, 2004

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