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51

NLO responses of small polymethineimine oligomers: A CCSD(T) study

Miroslav Medved’, Jozef Noga, Denis Jacquemin, Xavier Assfeld, Eric. A. Perpète

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 137 KB

english, 2007

52

A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities

Miroslav Medveď, Mária Stachová, Denis Jacquemin, Jean-Marie André, Eric A. Perpète

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 452 KB

english, 2007

53

Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene

Denis Jacquemin, Eric A. Perpète, Carlo Adamo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 337 KB

english, 2008

54

Impact of tautomers on the absorption spectra of neutral and anionic alizarin and quinizarin dyes

Julien Preat, Adèle D. Laurent, Catherine Michaux, Eric A. Perpète, Denis Jacquemin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 382 KB

english, 2009

55

Enhancement of the second-order NLO responses of boron–nitrogen oligomers by copolymerization with polyyne

Miroslav Medveď, Šimon Budzák, Denis Jacquemin, Eric A. Perpète

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 422 KB

english, 2009

56

TD-DFT benchmark for indigoïd dyes

Eric A. Perpète, Denis Jacquemin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 248 KB

english, 2009

57

Retention of sulfur flavours by food matrix and determination of sensorial data independent of the medium composition

Laurence Gijs, Geneviève Piraprez, Philippe Perpète, Eric Spinnler, Sonia Collin

Journal:

Year:

2000

Language:

english

File:

PDF, 506 KB

english, 2000

58

A theoretical investigation of microhydration of amino acids

Catherine Michaux, J Wouters, D Jacquemin, Eric A Perpète

Journal:

Journal of Cheminformatics

Year:

2010

Language:

english

File:

PDF, 145 KB

english, 2010

59

Linear, cyclic, and Möbius strip polyacenes: The influence of the topology on the size-dependent HOMO–LUMO energy gap

Jean-Marie André, Benoît Champagne, Eric A. Perpète, Maxime Guillaume

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 334 KB

english, 2001

60

Longitudinal NLO properties of C2H2, HCCF, and C2F2: Electron correlation and vibration effects

Miroslav Medveď, Jozef Noga, Denis Jacquemin, Eric A. Perpète

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 153 KB

english, 2005

61

Linear phosphorus–boron chains: model system with huge electronic first hyperpolarizability

Denis Jacquemin, Miroslav Medved′, Eric A. Perpète

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 139 KB

english, 2005

62

NLO response of polymethineimine and polymethineimine/polyacetylene conformers: Assessment of electron correlation effects

Denis Jacquemin, Eric A. Perpète, Jean-Marie André

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 159 KB

english, 2005

63

Assessment of PBE0 for evaluating the absorption spectra of carbonyl molecules

Valérie Wathelet, Julien Preat, Michaël Bouhy, Michèle Fontaine, Eric A. Perpète, Jean-Marie André, Denis Jacquemin

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 107 KB

english, 2006

64

DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models

Julien Preat, Pierre-François Loos, Xavier Assfeld, Denis Jacquemin, Eric A. Perpète

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 156 KB

english, 2007

65

Ab initio investigation of the solvent and electron correlation effects on the geometries and first hyperpolarizabilities of push–pull oligomers

Eric A. Perpète, Denis Jacquemin

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 210 KB

english, 2007

66

Tayloring standard TDDFT approaches for computing UV/Vis transitions in thiocarbonyl chromophores

Julien Preat, Denis Jacquemin, Eric A. Perpète

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 238 KB

english, 2008

67

An ab initio simulation of the UV/visible spectra of N-benzylideneaniline dyes

Denis Jacquemin, Adèle D. Laurent, Eric A. Perpète, Jean-Marie André

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 315 KB

english, 2009

68

Absorption spectra of recently synthesised organic dyes: A TD-DFT study

Denis Jacquemin, Julien Preat, Eric A. Perpète, Carlo Adamo

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 213 KB

english, 2010

69

A UV/VIS spectra investigation of pH-sensitive dyes using time-dependent density functional theory

Julien Preat, Denis Jacquemin, Eric A. Perpète

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 147 KB

english, 2010

70

Absorption spectra of azobenzenes simulated with time-dependent density functional theory

Denis Jacquemin, Julien Preat, Eric A. Perpète, Daniel P. Vercauteren, Jean-Marie André, Ilaria Ciofini, Carlo Adamo

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 253 KB

english, 2011

71

A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI

Julien Preat, Denis Jacquemin, Daniel P. Vercauteren, Eric A. Perpète

Journal:

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

Year:

2008

Language:

english

File:

PDF, 235 KB

english, 2008

72

On the TD-DFT UV/vis spectra accuracy: the azoalkanes

Denis Jacquemin, Eric A. Perpète, Ilaria Ciofini, Carlo Adamo

Journal:

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

Year:

2008

Language:

english

File:

PDF, 292 KB

english, 2008

73

Assessment of the ωB97 family for excited-state calculations

Denis Jacquemin, Eric A. Perpète, Ilaria Ciofini, Carlo Adamo

Journal:

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

Year:

2011

Language:

english

File:

PDF, 352 KB

english, 2011

74

Möbius strip versus linear and cyclic polyacenes: a Hückel and semiempirical investigation

Maxime Guillaume, Benoît Champagne, Eric A. Perpète, Jean-Marie André

Journal:

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

Year:

2001

Language:

english

File:

PDF, 157 KB

english, 2001

75

Time-dependent density functional theory determination of the absorption spectra of naphthoquinones

Denis Jacquemin, Julien Preat, Valérie Wathelet, Eric A. Perpète

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 218 KB

english, 2006

76

Comparison of theoretical approaches for computing the bond length alternation of polymethineimine

Denis Jacquemin, Eric A. Perpète, Henry Chermette, Ilaria Ciofini, Carlo Adamo

Journal:

Chemical Physics

Year:

2007

Language:

english

File:

PDF, 316 KB

english, 2007

77

Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells

Julien Preat, Denis Jacquemin, Catherine Michaux, Eric A. Perpète

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 979 KB

english, 2010

78

Key Building Block of Photoresponsive Biomimetic Systems

Revilla-López, Guillem, Laurent, Adele D., Perpète, Eric A., Jacquemin, Denis, Torras, Juan, Assfeld, Xavier, Alemán, Carlos

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 4.07 MB

english, 2011

79

Design of New Triphenylamine-Sensitized Solar Cells: A Theoretical Approach

Preat, Julien, Jacquemin, Denis, Perpète, Eric A.

Journal:

Environmental Science & Technology

Year:

2010

Language:

english

File:

PDF, 1.24 MB

english, 2010

80

Investigation of the photoinduced electron injection processes for p-type triphenylamine-sensitized solar cells

Preat, Julien, Hagfeldt, Anders, Perpète, Eric A.

Journal:

Energy & Environmental Science

Year:

2011

Language:

english

File:

PDF, 474 KB

english, 2011

81

Pyrrolidine-based dye-sensitized solar cells: A time-dependent density functional theory investigation of the excited state electronic properties

Julien Preat, Catherine Michaux, Jean-Marie André, Eric A. Perpète

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 271 KB

english, 2012

82

Static electronic and vibrational polarizabilities of poly(dimethylsilane) chains

Benoît Champagne, Éric A. Perpète, Jean-Marie André

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 650 KB

english, 1997

83

Double harmonic vibrational second hyperpolarizabilities of polyyne chains

Éric A. Perpète, Benoît Champagne, Jean-Marie André, Bernard Kirtman

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 701 KB

english, 1998

84

Combined effect of stacking and solvation on the spontaneous mutation in DNA

Cerón-Carrasco, José P., Zúñiga, José, Requena, Alberto, Perpète, Eric A., Michaux, Catherine, Jacquemin, Denis

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.47 MB

english, 2011

85

Towards a universal method for protein refolding: The trimeric beta barrel membrane Omp2a as a test case

Guillaume Roussel, Eric A. Perpète, André Matagne, Emmanuel Tinti, Catherine Michaux

Journal:

Biotechnology and Bioengineering

Year:

2012

Language:

english

File:

PDF, 407 KB

english, 2012

86

Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains

Benoît Champagne, Éric A. Perpète

Journal:

Synthetic Metals

Year:

1997

Language:

english

File:

PDF, 480 KB

english, 1997

87

Response of Crown Ether Functionalized Polythiophenes to Alkaline Ions

Zanuy, David, Preat, Julien, Perpète, Eric A., Alemán, Carlos

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 588 KB

english, 2012

88

Photochromic properties of dithienylazoles and other conjugated diarylethenes

Adèle D. Laurent, Jean-Marie André, Eric A. Perpète, Denis Jacquemin

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2007

Language:

english

File:

PDF, 1007 KB

english, 2007

89

Stochastic simulation of structural properties of natively unfolded and denatured proteins

David Curcó, Catherine Michaux, Guillaume Roussel, Emmanuel Tinti, Eric A. Perpète, Carlos Alemán

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 800 KB

english, 2012

90

First crystal structure of an endo-inulinase, INU2, from Aspergillus ficuum: Discovery of an extra-pocket in the catalytic domain responsible for its endo-activity

Pouyez, Jenny, Mayard, Aurélie, Vandamme, Anne-Michèle, Roussel, Guillaume, Perpète, Eric A., Wouters, Johan, Housen, Isabelle, Michaux, Catherine

Journal:

Year:

2012

Language:

english

File:

PDF, 2.49 MB

english, 2012

91

Specific Interactions in Complexes Formed by DNA and Conducting Polymer Building Blocks: Guanine and 3,4-(Ethylenedioxy)thiophene

Preat, Julien, Teixeira-Dias, Bruno, Michaux, Catherine, Perpète, Eric A., Alemán, Carlos

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 861 KB

english, 2011

92

Fast and Reliable Theoretical Determination of p K a * for Photoacids

Jacquemin, Denis, Perpète, Eric A., Ciofini, Ilaria, Adamo, Carlo

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 51 KB

english, 2008

93

A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects

Etienne, Thibaud, Very, Thibaut, Perpète, Eric A., Monari, Antonio, Assfeld, Xavier

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 2.35 MB

english, 2013

94

Ab Initio Investigation of the Structures and Properties of Polyaminoborane

Jacquemin, Denis, Perpète, Eric A., Wathelet, Valérie, André, Jean-Marie

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 149 KB

english, 2004

95

Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems †

Champagne, Benoît, Perpète, Eric A., Jacquemin, Denis, van Gisbergen, Stan J. A., Baerends, Evert-Jan, Soubra-Ghaoui, Chirine, Robins, Kathleen A., Kirtman, Bernard

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 112 KB

english, 2000

96

Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model

Etienne, Thibaud, Michaux, Catherine, Monari, Antonio, Assfeld, Xavier, Perpète, Eric A.

Journal:

Dyes and Pigments

Year:

2014

Language:

english

File:

PDF, 2.54 MB

english, 2014

97

TD-DFT Investigation of the UV Spectra of Pyranone Derivatives

Preat, Julien, Jacquemin, Denis, Wathelet, Valérie, André, Jean-Marie, Perpète, Eric A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 174 KB

english, 2006

98

All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation

Etienne, Thibaud, Chbibi, Laurent, Michaux, Catherine, Perpète, Eric A., Assfeld, Xavier, Monari, Antonio

Journal:

Dyes and Pigments

Year:

2014

Language:

english

File:

PDF, 2.00 MB

english, 2014

99

The role of 2-methyl-2, 4-pentanediol in sodium dodecyl sulfate micelle dissociation unveiled by dynamic light scattering and molecular dynamics simulations

Roussel, Guillaume, Rouse, Sarah L., Sansom, Mark S.P., Michaux, Catherine, Perpète, Eric A.

Journal:

Colloids and Surfaces B: Biointerfaces

Year:

2014

Language:

english

File:

PDF, 3.57 MB

english, 2014

100

TD−DFT Investigation of Diarylethene Dyes with Cyclopentene, Dihydrothiophene, and Dihydropyrrole Bridges

Perpète, Eric A., Maurel, François, Jacquemin, Denis

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 147 KB

english, 2007