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51

Investigation of the complexation reaction between 2-diethylaminomethyl-4-methylphenol and ZnCl2. Reaction mechanism and solvent effects

R. Ghailane, E. Perpète, X. Assfeld

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 327 KB

english, 2006

52

On the basis set convergence of TD-DFT oscillator strengths: Dinitrophenylhydrazones as a case study

Denis Jacquemin, Eric A. Perpète

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 104 KB

english, 2007

53

A TD-DFT investigation of UV spectra of pyranoïdic dyes: A NCM vs PCM comparison

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

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 421 KB

english, 2007

54

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

55

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

56

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

57

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

58

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

59

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

60

How to improve the enzymatic worty flavour reduction in a cold contact fermentation

Philippe Perpète, Sonia Collin

Journal:

Year:

2000

Language:

english

File:

PDF, 279 KB

english, 2000

61

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

62

Identification of Ebola virus sequences present as RNA or DNA in organs of terrestrial small mammals of the Central African Republic

Jacques M Morvan, Vincent Deubel, Pierre Gounon, Emmanuel Nakouné, Patrick Barrière, Séverine Murri, Olivier Perpète, Benjamin Selekon, Daniel Coudrier, Annie Gautier-Hion, Marc Colyn, Viktor Volehkov

Journal:

Microbes and Infection

Year:

1999

Language:

english

File:

PDF, 607 KB

english, 1999

63

A theoretical investigation of microhydration of cationic amino acids

C Michaux, J Wouters, D Jacquemin, EA Perpète

Journal:

Chemistry Central Journal

Year:

2009

Language:

english

File:

PDF, 64 KB

english, 2009

64

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

65

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

66

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

67

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

68

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

69

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

70

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

71

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

72

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

73

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

74

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

75

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

76

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

77

Structural characterization of oxidized lumiflavin hydrochloride hydrate: Comparison with the hydrogen bonding at the cofactor of flavoproteins

J. Wouters, F. Moureau, Ph. Perpète, B. Norberg, G. Evrard, F. Durant

Journal:

Journal of Chemical Crystallography

Year:

1994

Language:

english

File:

PDF, 479 KB

english, 1994

78

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

79

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

80

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

81

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

82

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

83

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

84

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

85

Influence of beer ethanol content on the wort flavour perception

Philippe Perpète, Sonia Collin

Journal:

Year:

2000

Language:

english

File:

PDF, 254 KB

english, 2000

86

Fate of the worty flavours in a cold contact fermentation

Philippe Perpète, Sonia Collin

Journal:

Year:

1999

Language:

english

File:

PDF, 188 KB

english, 1999

87

Methionine catabolism in Saccharomyces cerevisiae

Philippe Perpète, Olivier Duthoit, Simon De Maeyer, Louise Imray, Andrew I. Lawton, Konstantinos E. Stavropoulos, Virginia W. Gitonga, Michael J. E. Hewlins, J. Richard Dickinson

Journal:

FEMS Yeast Research

Year:

2006

Language:

english

File:

PDF, 227 KB

english, 2006

88

The Role of Cyclic AMP and Its Effect on Protein Kinase A in the Mitogenic Action of Thyrotropin on the Thyroid Cell

S. DREMIER, K. COULONVAL, S. PERPETE, F. VANDEPUT, N. FORTEMAISON, A. VAN KEYMEULEN, S. DELEU, C. LEDENT, S. CLÉMENT, S. SCHURMANS, J. E. DUMONT, F. LAMY, P. P. ROGER, C. MAENHAUT

Journal:

Annals of the New York Academy of Sciences

Year:

2002

Language:

english

File:

PDF, 3.51 MB

english, 2002

89

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

90

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

91

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

92

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

93

Electronic and vibrational first hyperpolarizabilities of polymethineimine oligomers

E.A. Perpète, B. Champagne, D. Jacquemin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 197 KB

english, 2000

94

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

95

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

96

Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations

E.A Perpète, B Champagne

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 92 KB

english, 1999

97

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

98

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

99

Purification, refolding and characterization of the trimeric Omp2a outer membrane porin from Brucella melitensis

G. Roussel, A. Matagne, X. De Bolle, E.A. Perpète, C. Michaux

Journal:

Protein Expression and Purification

Year:

2012

Language:

english

File:

PDF, 754 KB

english, 2012

100

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