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1

Theoretical Study of the Temperature Dependence of the Vibrational Relaxation of the H 2 O Bend Fundamental in Liquid Water and the Subsequent Distortion of the Hydrogen Bond Network

Miguel, Beatriz, Zúñiga, José, Requena, Alberto, Bastida, Adolfo

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 702 KB

english, 2014

2

Electron impact ionization of small argon clusters

Adolfo Bastida, Nadine Halberstadt, J.Alberto Beswick, F.Xavier Gadéa, U. Buck, R. Galonska, C. Lauenstein

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 413 KB

english, 1996

3

Relaxation pathways of the OD stretch fundamental of HOD in liquid H 2 O

Miguel, Beatriz, Zúñiga, José, Requena, Alberto, Bastida, Adolfo

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 551 KB

english, 2016

4

Complexes of lead(II) and lanthanide(III) ions with a macrocyclic ligand containing a furan head unit. Crystal structure of a methanol inclusion compound of a novel macrocycle

Harry Adams, Rufina Bastida, Andres de Blas, Marina Carnota, David E. Fenton, Alejandro Maci´as, Adolfo Rodriguez, Teresa Rodriguez-Blas

Journal:

Year:

1997

Language:

english

File:

PDF, 435 KB

english, 1997

5

Molecular dynamics with quantum transitions study of the vibrational relaxation of the HOD bend fundamental in liquid D 2 O

Bastida, Adolfo, Zúñiga, José, Requena, Alberto, Miguel, Beatriz

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 539 KB

english, 2012

6

A modified Ehrenfest method that achieves Boltzmann quantum state populations

Adolfo Bastida, Carlos Cruz, José Zúñiga, Alberto Requena, Beatriz Miguel

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 143 KB

english, 2006

7

Variational calculation of vibrational energies of triatomic molecules using SCF optimized modes

Antonio Hidalgo, José Zúñiga, José M. Francés, Adolfo Bastida, Alberto Requena

Journal:

International Journal of Quantum Chemistry

Year:

1991

Language:

english

File:

PDF, 476 KB

english, 1991

8

Vibrational self-consistent-field approximation for triatomic molecules using hyperspherical modes with application to H2O

Adolfo Bastida, José Zúlñiga, Antonio M. Molina, Alberto Requena

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 766 KB

english, 1992

9

Hyperspherical Kinematic Vibrational Coordinates for Linear Triatomic Molecules

Zuniga, Jose, Bastida, Adolfo, Alacid, Mercedes, Requena, Alberto

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 1.09 MB

english, 1995

10

Molecular Dynamics Simulations and Instantaneous Normal-Mode Analysis of the Vibrational Relaxation of the C−H Stretching Modes of N -methylacetamide- d in Liquid Deuterated Water

Bastida, Adolfo, Soler, Miguel A., Zúñiga, José, Requena, Alberto, Kalstein, Adrián, Fernández-Alberti, Sebastian

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.68 MB

english, 2010

11

Vibrational energy redistribution during donor-acceptor electronic energy transfer: criteria to identify subsets of active normal modes

Alfonso-Hernandez, Laura, ATHANASOPOULOS, Stavros, Tretiak, Sergei, Miguel, Beatriz, Bastida, Adolfo, Fernandez-Alberti, Sebastian

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 2.89 MB

2020

12

Metal Complexes of New Mixed Oxaaza-Macrocyclic Ligands. X-Ray Crystal Structure of L1, L2, [SrL2(H2O)2](ClO4)2 and [BaL2(NCS)2(CH3CN)]·CH3CN

Montserrat López-Deber, Rufina Bastida, Maria del Carmen Fernández-Fernández, Alejandro Macías, Adolfo Rodríguez, Laura Valencia

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

2005

Language:

english

File:

PDF, 142 KB

english, 2005

13

Full quantum vibrational simulation of the relaxation of the cyanide ion in water using the Ehrenfest method with quantum corrections

Bastida, Adolfo, Zúñiga, José, Requena, Alberto, Miguel, Beatriz

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 169 KB

english, 2008

14

Determination of a Potential Energy Surface for CO2Using Generalized Internal Vibrational Coordinates

José Zúñiga, Mercedes Alacid, Adolfo Bastida, Francisco J. Carvajal, Alberto Requena

Journal:

Journal of Molecular Spectroscopy

Year:

1999

Language:

english

File:

PDF, 243 KB

english, 1999

15

Aquatic bird distributions in Mexico: designing conservation approaches quantitatively

Patricia Ramírez-Bastida, Adolfo G. Navarro-Sigüenza, A. Townsend Peterson

Journal:

Biodiversity and Conservation

Year:

2008

Language:

english

File:

PDF, 705 KB

english, 2008

16

A theoretical study of the vibrational spectrum of the CS[sub 2] molecule

Zúñiga, José, Bastida, Adolfo, Requena, Alberto, Sibert, Edwin L.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 599 KB

english, 2002

17

Complexes of lanthanide(III) ions with macrocyclic ligands containing pyridine head units

Bastida, Rufina, de Blas, Andr�s, Castro, Pilar, Fenton, David E., Mac�as, Alejandro, Rial, Rita, Rodr�guez, Adolfo, Rodr�guez-Blas, Teresa

Journal:

Journal of the Chemical Society Dalton Transactions

Year:

1996

Language:

english

File:

PDF, 758 KB

english, 1996

18

Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid water

Bastida, Adolfo, Zúñiga, José, Requena, Alberto, Miguel, Beatriz

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 437 KB

english, 2009

19

Simulation of the Ar3+ absorption spectrum using Molecular Dynamics

Adolfo Bastida, Florent Xavier Gadea

Journal:

Chemical Physics

Year:

1996

Language:

english

File:

PDF, 496 KB

english, 1996

20

Vibrational Energy Relaxation of the Amide I Mode of N -Methylacetamide in D 2 O Studied through Born–Oppenheimer Molecular Dynamics

Farag, Marwa H., Bastida, Adolfo, Ruiz-López, Manuel F., Monard, Gérald, Ingrosso, Francesca

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 1.40 MB

english, 2014

21

Quantum solution of coupled harmonic oscillator systems beyond normal coordinates

Zúñiga, José, Bastida, Adolfo, Requena, Alberto

Journal:

Journal of Mathematical Chemistry

Year:

2017

Language:

english

File:

PDF, 642 KB

english, 2017

22

Intraresidual Correlated Motions in Peptide Chains

Bastida, Adolfo, Carmona-García, Javier, Zúñiga, José, Requena, Alberto, Cerezo, Javier

Journal:

Journal of Chemical Information and Modeling

Year:

2019

File:

PDF, 2.63 MB

2019

23

A vibrational Hamiltonian model for triatomic molecules based on the Kratzer and Poschl Teller potentials

Alberto Requena, Mercedes Alacid, Adolfo Bastida, Jośe Zúñiga

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 471 KB

english, 1994

24

Determination of highly excited rovibrational states for N[sub 2]O using generalized internal coordinates

Zúñiga, José, Alacid, Mercedes, Bastida, Adolfo, Carvajal, Francisco J., Requena, Alberto

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 471 KB

english, 1999

25

Metal complexes with four macrocyclic ligands derived from 2,6-bis(2-formylphenoxymethyl)pyridine and 1,7-bis(2′-formylphenyl)-1,4,7-trioxaheptane

Carlos Lodeiro, Rufina Bastida, Emilia Bértolo, Alejandro Macı́as, Adolfo Rodrı́guez

Journal:

Inorganica Chimica Acta

Year:

2003

Language:

english

File:

PDF, 176 KB

english, 2003

26

Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide I mode of N-methylacetamide-D in liquid deuterated water

Bastida, Adolfo, Soler, Miguel Angel, Zúñiga, José, Requena, Alberto, Kalstein, Adrián, Fernández-Alberti, Sebastián

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.89 MB

english, 2010

27

Conformational Changes of Trialanine in Water Induced by Vibrational Relaxation of the Amide I Mode

Bastida, Adolfo, Zúñiga, José, Requena, Alberto, Miguel, Beatriz, Candela, María Emilia, Soler, Miguel Angel

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 1.08 MB

english, 2016

28

Lanthanide(III) complexes of two oxaazadiamine macrocyclic ligands derived from 2,6-diformylpyridine: the crystal structures of a reduced macrocyclic ligand and the corresponding diprotonated macrocycle

Laura Valencia, Rufina Bastida, Andres de Blas, David E. Fenton, Alejandro Macías, Adolfo Rodríguez, Teresa Rodríguez-Blas, Alfonso Castin̄eiras

Journal:

Inorganica Chimica Acta

Year:

1998

Language:

english

File:

PDF, 687 KB

english, 1998

29

Simulation of the photodissociation of Ar3+

Adolfo Bastida, Florent Xavier Gadéa

Journal:

Zeitschrift für Physik D Atoms, Molecules and Clusters

Year:

1997

Language:

english

File:

PDF, 205 KB

english, 1997

30

Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution

Ingrosso, Francesca, Monard, Gérald, Hamdi Farag, Marwa, Bastida, Adolfo, Ruiz-López, Manuel F.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 910 KB

english, 2011

31

Molecular dynamics simulation of the I[sub 2](X)⋯Ar isomers population in a free-jet expansion: Thermodynamics versus kinetic control

Bastida, Adolfo, Zúñiga, José, Requena, Alberto, Miguel, Beatriz, Beswick, J. Alberto, Vigué, Jacques, Halberstadt, Nadine

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 363 KB

english, 2002

32

Time evolution of reactants, intermediates, and products in the vibrational predissociation of Br[sub 2]⋯Ne: A theoretical study

Miguel, Beatriz, Bastida, Adolfo, Zúñiga, José, Requena, Alberto, Halberstadt, Nadine

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 505 KB

english, 2000

33

Generalized hyperspherical coordinates for molecular vibrations

Bastida, Adolfo, Requena, Alberto, Zuniga, Jose

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 528 KB

english, 1993

34

Use of rotated Jacobi coordinates to calculate vibrational levels of hydrogen cyanide

Zuniga, Jose, Bastida, Adolfo, Requena, Alberto

Journal:

Journal of Physical Chemistry

Year:

1992

Language:

english

File:

PDF, 719 KB

english, 1992

35

Quantum treatment of Hénon–Heiles systems using oblique coordinates

Zúñiga, José, Bastida, Adolfo, Requena, Alberto

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2017

Language:

english

File:

PDF, 2.03 MB

english, 2017

36

The Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution: Equilibrium and dynamics

Bastida, Adolfo, Cruz, Carlos, Zúñiga, José, Requena, Alberto, Miguel, Beatriz

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 384 KB

english, 2007

37

Hybrid Quantum/Classical Simulations of the Vibrational Relaxation of the Amide I Mode of N -Methylacetamide in D 2 O Solution

Bastida, Adolfo, Soler, Miguel A., Zúñiga, José, Requena, Alberto, Kalstein, Adrián, Fernández-Alberti, Sebastián

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 1.50 MB

english, 2012

38

Barium Templating Schiff-Base Lateral Macrobicycles

Esteban, David, Bañobre, Daniel, Bastida, Rufina, de Blas, Andrés, Macías, Alejandro, Rodríguez, Adolfo, Rodríguez-Blas, Teresa, Fenton, David E., Adams, Harry, Mahía, José

Journal:

Inorganic Chemistry

Year:

1999

Language:

english

File:

PDF, 118 KB

english, 1999

39

Synthesis and Characterization of Some Metal Complexes with New Nitrogen–Oxygen Donor Macrocyclic Ligands – X-ray Crystal Structures of a 26-Membered Reduced Monoprotonated Macrocycle and a 20-Membered Pendant-Arm Schiff-Base Macrocyclic Cadmium(II) Complex

Manuel Vicente, Carlos Lodeiro, Harry Adams, Rufina Bastida, Andrés de Blas, David E. Fenton, Alejandro Macías, Adolfo Rodríguez, Teresa Rodríguez-Blas

Journal:

European Journal of Inorganic Chemistry

Year:

2000

Language:

english

File:

PDF, 377 KB

english, 2000

40

Optimal generalized internal vibrational coordinates for symmetrical linear triatomic molecules

José Zúñiga, Adolfo Bastida, Mercedes Alacid, Alberto Requena

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 133 KB

english, 1998

41

Optimal internal coordinates, vibrational spectrum, and effective Hamiltonian for ozone

Zúñiga, José, Picón, José Antonio G., Bastida, Adolfo, Requena, Alberto

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 447 KB

english, 2007

42

Conformational changes of β-carotene and zeaxanthin immersed in a model membrane through atomistic molecular dynamics simulations

Cerezo, Javier, Zúñiga, José, Bastida, Adolfo, Requena, Alberto, Pedro Cerón-Carrasco, José

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.45 MB

english, 2013

43

Mixed quantum classical steps: a DVR hopping method

Bastida, Adolfo, Z�niga, Jos�, Requena, Alberto, Halberstadt, Nadine, Alberto Beswick, J.

Journal:

Year:

2000

Language:

english

File:

PDF, 195 KB

english, 2000

44

Variational calculations of vibrational states of N2O using hyperspherical normal coordinates

Zùñiga, José, Alacid, Mercedes, Bastida, Adolfo, Requena, Alberto

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 428 KB

english, 1996

45

Four Novel N3O4 Donor Macrocycles and their Lanthanide(III) Complexes

Bértolo, Emilia, Bastida, Rufina, Blas, Andrés de, Fenton, David E., Macías, Alejandro, Rodríguez, Adolfo, Rodríguez-Blas, Teresa, Villar, Ana

Journal:

Zeitschrift für Naturforschung B

Year:

1998

Language:

english

File:

PDF, 8.38 MB

english, 1998

46

Curvilinear Jacobi and Radau normal coordinates for linear triatomic molecules. Application to CO2

Alberto Requena, Adolfo Bastida, José Zúñiga

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 862 KB

english, 1993

47

Global potential energy surfaces for the CO2 and CS2 molecules

José Zúñiga, Adolfo Bastida, Mercedes Alacid, Alberto Requena

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 186 KB

english, 1999

48

Synthesis and characterisation of cobalt, nickel, zinc and cadmium compounds with a pyridine-derived N3O2 macrocycle: Crystal and molecular structures of the macrocyclic ligand and Co(II), Ni(II) and Zn(II) complexes

Laura Valencia, Harry Adams, Rufina Bastida, Andres de Blas, David E. Fenton, Alejandro Macı́as, Adolfo Rodrı́guez, Teresa Rodrı́guez-Blas

Journal:

Inorganica Chimica Acta

Year:

2000

Language:

english

File:

PDF, 201 KB

english, 2000

49

Lanthanide(III) Nitrate Complexes of Two 17 Membered N3O2-Donor Macrocycles

Emillia Bértolo, Rufina Bastida, Andrés de Blas, David E. Fenton, Carlos Lodeiro, Alejandro Macías, Adolfo Rodríguez, Teresa Rodríguez-Blas

Journal:

Journal of Inclusion Phenomena and Macrocyclic Chemistry

Year:

1999

Language:

english

File:

PDF, 52 KB

english, 1999

50

The Rotating Morse–Pekeris Oscillator Revisited

Zúñiga, José, Bastida, Adolfo, Requena, Alberto

Journal:

Journal of Chemical Education

Year:

2008

Language:

english

File:

PDF, 1.22 MB

english, 2008

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