Éric A. Perpète: search on Z-Library

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1

Towards new efficient dye-sensitised solar cells

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

Journal:

Energy & Environmental Science

Year:

2010

Language:

english

File:

PDF, 460 KB

english, 2010

2

Thioindigo Dyes: Highly Accurate Visible Spectra with TD-DFT

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

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 367 KB

english, 2006

3

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids

Jacquemin, Denis, Perpète, Eric A., Scuseria, Gustavo E., Ciofini, Ilaria, Adamo, Carlo

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 139 KB

english, 2008

4

Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics

Valérie Wathelet, Benoît Champagne, David H. Mosley, Éric A. Perpète, Jean-Marie André

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 516 KB

english, 1998

5

Confinement of a β-barrel protein in nanoperforated free-standing nanomembranes for ion transport

Puiggali-Jou, Anna, Pérez-Madrigal, Maria M., del Valle, Luis J, Armelin, Elaine, Casas, Maria T, Michaux, Catherine, Perpète, Eric, Estrany, Francesc, Aleman, Carlos

Journal:

Year:

2016

Language:

english

File:

PDF, 1.61 MB

english, 2016

6

Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation

Denis Jacquemin, Eric A. Perpète, Giovanni Scalmani, Ilaria Ciofini, Cyril Peltier, Carlo Adamo

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 490 KB

english, 2010

7

Photochromic properties of a dithienylethene–indolinooxazolidine switch: A theoretical investigation

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

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 950 KB

english, 2011

8

A TD-DFT study of the absorption spectra of fast dye salts

Denis Jacquemin, Julien Preat, Eric A. Perpète

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 175 KB

english, 2005

9

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

10

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

11

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

12

Second-Order Møller−Plesset Evaluation of the Bond Length Alternation of Several Series of Linear Oligomers

Jacquemin, Denis, Femenias, Antoine, Chermette, Henry, André, Jean-Marie, Perpète, Eric A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 110 KB

english, 2005

13

Hybrid dithienylethene-naphthopyran multi-addressable photochromes: an ab initio analysis

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

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.11 MB

english, 2010

14

Multiscale molecular dynamics simulations of sodium dodecyl sulfate micelles: from coarse-grained to all-atom resolution

Roussel, Guillaume, Michaux, Catherine, Perpète, Eric A.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.68 MB

english, 2014

15

Influence of the surrounding environment in re-naturalized β-barrel membrane proteins

Lopes-Rodrigues, Maximilien, Triguero, Jordi, Torras, Juan, Perpète, Eric A., Michaux, Catherine, Zanuy, David, Alemán, Carlos

Journal:

Biophysical Chemistry

Year:

2018

Language:

english

File:

PDF, 2.14 MB

english, 2018

16

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

17

ELECTRONIC AND VIBRATIONAL POLARIZABILITIES OF BUCKMINSTERFULLERENE

Eric A. Perpète, Jean-Marie André, BenoǏT Champagne, Patrick Senet, Philippe Lambin, Amand A. Lucas

Journal:

Bulletin des Sociétés Chimiques Belges

Year:

1994

Language:

english

File:

PDF, 585 KB

english, 1994

18

Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains

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

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 537 KB

english, 1996

19

Ab Initio Assessment of the First Hyperpolarizability of Saturated and Unsaturated Polyaminoborane/Polyphosphinoborane Copolymers

Jacquemin, Denis, Perpète, Eric A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

20

Effects of Chain Substitution on the Structures and Properties of Polyphosphinoborane

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

Journal:

Year:

2004

Language:

english

File:

PDF, 122 KB

english, 2004

21

Thermomechanical Response of a Representative Porin for Biomimetics

Lopes-Rodrigues, Maximilien, Puiggalí-Jou, Anna, Martí-Balleste, Didac, del Valle, Luis J., Michaux, Catherine, Perpète, Eric A., Alemán, Carlos

Journal:

Year:

2018

Language:

english

File:

PDF, 2.84 MB

english, 2018

22

3D structure of a Brucella melitensis porin: molecular modelling in lipid membranes

Lopes-Rodrigues, Maximilien, Zanuy, David, Alemán, Carlos, Michaux, Catherine, Perpète, Eric A.

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2018

Language:

english

File:

PDF, 2.36 MB

english, 2018

23

Nonresonant frequency dispersion of the electronic second hyperpolarizability of all-trans polysilane chains: An ab initio TDHF oligomeric approach

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

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 345 KB

english, 1998

24

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

25

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

26

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

27

( S )-1-(Pent-4′-enoyl)-4-(hydroxymethyl)-azetidin-2-one derivatives as inhibitors of human fatty acid amide hydrolase ( h FAAH): synthesis, biological evaluation and molecular modelling

Caruano, Joséphine, Feledziak, Marion, Labar, Geoffray, Michaux, Catherine, Perpète, Eric A., Muccioli, Giulio G., Robiette, Raphaël, Marchand-Brynaert, Jacqueline

Journal:

Journal of Enzyme Inhibition and Medicinal Chemistry

Year:

2014

Language:

english

File:

PDF, 896 KB

english, 2014

28

Peptide-surfactant interactions: A combined spectroscopic and molecular dynamics simulation approach

Roussel, Guillaume, Caudano, Yves, Matagne, André, Sansom, Mark S., Perpète, Eric A., Michaux, Catherine

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2017

Language:

english

File:

PDF, 1.08 MB

english, 2017

29

Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile

Daisy Y. Zhang, Claude Pouchan, Denis Jacquemin, Eric A. Perpète

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 134 KB

english, 2005

30

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

31

Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ω σ ;ω 1 ,ω 2 ) of a Prototype Push-Pull Polyene

Jacquemin, Denis, Champagne, Benoît, Perpète, Eric A., Luis, Josep M., Kirtman, Bernard

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 102 KB

english, 2001

32

Towards the understanding of the chromatic behaviour of triphenylmethane derivatives

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

Journal:

Chemical Physics

Year:

2007

Language:

english

File:

PDF, 322 KB

english, 2007

33

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

34

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

35

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

36

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

37

Spectral properties of self-assembled squaraine–tetralactam: a theoretical assessment

Jacquemin, Denis, Perpète, Eric A., Laurent, Adèle D., Assfeld, Xavier, Adamo, Carlo

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 936 KB

english, 2009

38

Theoretical investigations of the UV spectra of coumarin derivatives

Julien Preat, Denis Jacquemin, Eric A. Perpète

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 125 KB

english, 2005

39

A theoretical study of the perfluoro-diarylethenes electronic spectra

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

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2008

Language:

english

File:

PDF, 1.46 MB

english, 2008

40

Ab initio tools for the accurate prediction of the visible spectra of anthraquinones

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

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2007

Language:

english

File:

PDF, 302 KB

english, 2007

41

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

42

Modelling the acidochromism of pyridylazulenes

Denis Jacquemin, Alexandre Lewalle, Eric A. Perpète

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 703 KB

english, 2008

43

Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene

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

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 134 KB

english, 2005

44

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

45

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

46

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

47

Hemi-indigo photochroms: A theoretical investigation

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

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 323 KB

english, 2007

48

Double proton transfer mechanism in the adenine–uracil base pair and spontaneous mutation in RNA duplex

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

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 377 KB

english, 2009

49

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

50

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

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