Denis Jacquemin

  • 6030 Citations
  • 41 h-Index
1971 …2016
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Research Output 1995 2016

  • 6030 Citations
  • 41 h-Index
  • 141 Article
  • 2 Chapter
  • 1 Catalog chapter contribution
2016
Proline
field theory (physics)
Free energy
closures
free energy
2014
Cations
Solvation
Proline
Aldehydes
Environmental impact
2012
Quantum theory
Proline
quantum mechanics
Stereoselectivity
Chirality

Quantum Mechanical and ReaxFF-Based Studies of the Intramolecular Investigations on the Iminium-Enamine Conversion in a Proline Catalyzed Reaction

Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P., 2012, Abstracts of Papers of the American Chemical Society. Vol. 243. p. COMP-259

Research output: Contribution in Book/Catalog/Report/Conference proceedingCatalog chapter contribution

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

Cerón-Carrasco, J. P., Zúñiga, J., Requena, A., Perpète, E. A., Michaux, C. & Jacquemin, D., 28 Aug 2011, In : Physical Chemistry Chemical Physics. 13, 32, p. 14584-14589 6 p.

Research output: Contribution to journalArticle

Proton transfer
Solvation
mutations
solvation
deoxyribonucleic acid

Comparison of microhydration methods: Protonated glycine as a working example

Jacquemin, D., Michaux, C., Perpète, E. A. & Frison, G., 7 Apr 2011, In : Journal of physical chemistry B. 115, 13, p. 3604-3613 10 p.

Research output: Contribution to journalArticle

glycine
Complexation
Discrete Fourier transforms
Glycine
Amino acids
Piracetam
Crystallography
Quantum theory
Mechanics
Polymorphism
2010

Absorption Spectra of Recently Synthesised Organic Dyes: A TD-DFT Study

Jacquemin, D., Preat, J., Perpète, E. A. & Adamo, C., Oct 2010, In : International Journal of Quantum Chemistry. 110, 12, p. 2121-2129 9 p.

Research output: Contribution to journalArticle

Discrete Fourier transforms
Absorption spectra
Coloring Agents
dyes
absorption spectra
Pulse code modulation
Density functional theory
Coloring Agents
dyes
density functional theory

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

Preat, J., Jacquemin, D. & Perpète, E. A., 15 Jul 2010, In : Environmental science & technology . 44, 14, p. 5666-5671 6 p.

Research output: Contribution to journalArticle

dye
Solar cells
Coloring Agents
Electrolytes
Molecular dynamics

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

Preat, J., Jacquemin, D., Michaux, C. & Perpete, E. A., 10 Nov 2010, In : Chemical physics. 376, 1-3, p. 56-68 13 p.

Research output: Contribution to journalArticle

Bridged-Ring Compounds
Thiophenes
thiophenes
Coloring Agents
solar cells

Photochromic molecular wires: Insights from theory

Jacquemin, D., Michaux, C., Perpète, E. A., Maurel, F. & Perrier, A., 22 Mar 2010, In : Chemical Physics Letters. 488, 4-6, p. 193-197 5 p.

Research output: Contribution to journalArticle

computer aided manufacturing
Computer aided manufacturing
Electronic properties
Absorption spectra
Spectroscopy

Theoretical study of the tautomerism in the one-electron oxidized guanine-cytosine base pair

Cerón-Carrasco, J. P., Requena, A., Perpète, E. A., Michaux, C. & Jacquemin, D., 28 Oct 2010, In : Journal of physical chemistry B. 114, 42, p. 13439-13445 7 p.

Research output: Contribution to journalArticle

guanines
Cytosine
Guanine
Protons
Electrons

Towards new efficient dye-sensitised solar cells

Preat, J., Jacquemin, D. & Perpète, E. A., 2010, In : Energy and Environmental Science. 3, 7, p. 891-904 14 p.

Research output: Contribution to journalArticle

dye
photovoltaic system
Electric currents
Thin films
solar cell
2009
Hydration
alanylglycine
Amino Acids
Valine
Entropy

Accurate simulation of optical properties in dyes

Jacquemin, D., Perpète, E., Ciofini, I. & Adamo, C., 2009, In : Accounts of chemical research. 42, 2, p. 326-334 9 p.

Research output: Contribution to journalArticle

A theoretical investigation of microhydration of cationic amino acids

Michaux, C., Wouters, J., Jacquemin, D. & Perpète, E. A., 22 Jun 2009, In : Chemistry Central Journal. 3, SUPPL. 1, P50.

Research output: Contribution to journalArticle

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

Cerón-Carrasco, J. P., Requena, A., Perpète, E. A., Michaux, C. & Jacquemin, D., 8 Dec 2009, In : Chemical Physics Letters. 484, 1-3, p. 64-68 5 p.

Research output: Contribution to journalArticle

uracil
Proton transfer
Uracil
adenines
Adenine

Effects of hydration on the proton transfer mechanism in the adenine-thymine base pair

Cerón-Carrasco, J. P., Requena, A., Michaux, C., Perpète, E. & Jacquemin, D., 2009, In : J. Phys. Chem. A. 113, p. 7892-7898 7 p.

Research output: Contribution to journalArticle

Integrase Inhibitors
human immunodeficiency virus
tautomers
Quinolones
inhibitors

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

Jacquemin, D., Perpète, E., Laurent, A., Assfeld, X. & Adamo, C., 2009, In : Phys. Chem. Chem. Phys.. 11, p. 1258-1262 5 p.

Research output: Contribution to journalArticle

A theoretical study of the perfluoro-diarylethenes electronic spectra

Maurel, F., Perrier, A., Perpète, E. & Jacquemin, D., 2008, In : Journal of photochemistry and photobiology. A: Chemistry. 2008, p. 211-223 13 p.

Research output: Contribution to journalArticle

Delocalisation in conjugated triazene chromophores: insights from theory

Preat, J., Michaux, C., Lewalle, A., Perpète, E. & Jacquemin, D., 2008, In : Chemical Physics Letters. 451, p. 37-42 6 p.

Research output: Contribution to journalArticle

Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes

Jacquemin, D., Perpète, E., Scuseria, G., Ciofini, I. & Adamo, C., 2008, In : Chemical Physics Letters. 465, p. 226-229 4 p.

Research output: Contribution to journalArticle

Fast and reliable theoretical determination of pKa* for photoacids

Jacquemin, D., Perpète, E., Ciofini, I. & Adamo, C., 2008, In : Journal of Physical Chemistry Letters. 112, p. 794-796 3 p.

Research output: Contribution to journalArticle

Fluorescein isothiocyanate: molecular characterization by theoretical calculations

Casanovas, J., Jacquemin, D., Perpète, E. & Alemán, C., 2008, In : Chemical physics. 354, p. 155-161 7 p.

Research output: Contribution to journalArticle

Microhydration of protonated glycine: An ab initio family tree

Michaux, C., Wouters, J., Perpète, E. A. & Jacquemin, D., 28 Feb 2008, In : Journal of physical chemistry B. 112, 8, p. 2430-2438 9 p.

Research output: Contribution to journalArticle

glycine
Glycine
Amino acids
Water
Hydration

Modeling the microhydration of protonated alanine

Michaux, C., Wouters, J., Perpète, E. A. & Jacquemin, D., 14 Aug 2008, In : Journal of physical chemistry B. 112, 32, p. 9896-9902 7 p.

Research output: Contribution to journalArticle

alanine
Hydration
Alanine
hydration
Molecules

Modelling the acidochromism of pyridylazulenes

Jacquemin, D., Lewalle, A. & Perpète, E., 2008, In : Chemical Physics Letters. 457, p. 91-95 5 p.

Research output: Contribution to journalArticle

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

Jacquemin, D., Perpète, E. & Adamo, C., 2008, In : Journal of molecular structure: THEOCHEM . 863, p. 123-127 5 p.

Research output: Contribution to journalArticle

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

Jacquemin, D., Perpète, E., Ciofini, I. & Adamo, C., 2008, In : Theor. Chem. Account. 120, p. 405-410 6 p.

Research output: Contribution to journalArticle

Paramétrisation d'équations d'état par la mécanique quantique

Wathelet, V., Michaux, C., Fontaine, M. C., André, J-M., Jacquemin, D. & Perpète, E., 2008, Techniques de l'ingénieur: AF 6052. Paris: Techniques de l'ingénieur

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

Stepwise hydration of protonated proline

Michaux, C., Wouters, J., Perpète, E. A. & Jacquemin, D., 3 Jul 2008, In : Journal of physical chemistry B. 112, 26, p. 7702-7705 4 p.

Research output: Contribution to journalArticle

Proline
Hydration
hydration
Electron correlations
Molecules

TD-DFT performance for the visible absorption spectra of organic dyes: conventional versus long-range hybrids

Jacquemin, D., Perpète, E., Scuseria, G., Ciofini, I. & Adamo, C., 2008, In : Journal of Chemical Theory and Computation. 4, p. 123-135 13 p.

Research output: Contribution to journalArticle

A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities

Medved, M., Stachova, M., Jacquemin, D., André, J-M. & Perpète, E., 2007, In : Journal of molecular structure: Teochem. 847, p. 39-46 8 p.

Research output: Contribution to journalArticle