Jean-Philip Piquemal - Personal Page

Theoretical study of phenol and 2-Aminophenol docking at a model of tyrosinase active site.
J-P. Piquemal, J. Maddaluno, B. Silvi and C. Giessner-Prettre, New J. Chem., 2003, 27, 909-913.[PDF]
DOI: 10.1039/B210307A
Improved formulas for the calculation of the electrostatic contribution to intermolecular interaction energy from multipolar expansion of the electronic distribution.
J-P. Piquemal, N. Gresh and C. Giessner-Prettre, J. Phys. Chem A, 2003, 107, 10353.[PDF]
DOI: 10.1021/jp035748t
Inclusion of the ligand field contribution in a polarizable molecular mechanics : SIBFA LF.
J-P. Piquemal, B. Williams-Hubbard, N. Fey, R.J. Deeth, N.Gresh and C. Giessner-Prettre, J. Comput. Chem., 2003, 24, 1963 [PDF]
DOI: 10.1002/jcc.10354
A CSOV Study of the difference between HF and DFT Intermolecular Interaction Energy Values : the importance of the charge transfer contribution.
J-P. Piquemal, A. Marquez, O. Parisel and C. Giessner-Prettre, J. Comput. Chem. 2005, 26, 1052 [PDF]
DOI: 10.1002/jcc.20242
Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-b-lactamase by polarizable molecular mechanics. Validation on model binding sites with parallel quantum-chemistry computations.
J. Antony, J-P. Piquemal and N. Gresh, J. Comput. Chem., 2005, 26, 1131 [PDF]
DOI: 10.1002/jcc.20245
Supplementary materials
Download (WORD format .doc)
Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contribution of the intermolecular interaction energy. Comparisons with parallel ab initio computations.
N. Gresh, J-P. Piquemal and M. Krauss, J. Comput. Chem., 2005, 26, 1113 [PDF]
DOI: 10.1002/jcc.20244
Intermolecular Electrostatic Energies using Density Fitting.
G. A. Cisneros, J-P. Piquemal and T. A. Darden, J. Chem. Phys., 2005, 123, 044109 [PDF]
DOI: 10.1063/1.1947192
Also selected to appear in Virtual Journal of Biological Physics Research, 2005, 10, 4
Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using 4-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mn+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+).
C. Gourlaouen, J-P. Piquemal, T. Saue and O. Parisel, J. Comput. Chem., 2006, 27, 2, 142 [PDF]
DOI: 10.1002/jcc.20329
Towards a Force Field based on Density Fitting.
J-P. Piquemal*, G. A. Cisneros, P. Reinhardt, N. Gresh and T. A. Darden,
J. Chem. Phys., 2006, 124, 104101 [PDF]
DOI: 10.1063/1.2173256
Also selected to appear in Virtual Journal of Biological Physics Research, 2006, 11, 6
Comments on the nature of the bonding in oxygenated dinuclear copper enzymes models.
J-P. Piquemal* and J. Pilme, J. Mol. Struct.: THEOCHEM, 2006, 764, 77 [PDF]
DOI: 10.1016/j.theochem.2006.02.013
Free access through Pubmed (NIH PMC article): Link
Pb(H2O)]2+ and [Pb(OH)]+: four-component DFT calculations, correlated scalar relativistic CSOV energy decompositions, and topological analysis.
C. Gourlaouen, J-P. Piquemal and O. Parisel, J. Chem. Phys., 2006, 124, 17, 174311 [PDF]
DOI: 10.1063/1.2186994
QM/MM Electrostatic Embedding with Continuous and Discrete Functions.,
G. A. Cisneros, J-P. Piquemal and T. A. Darden, J. Phys. Chem. B. , 2006, 110, 13682 [PDF]
DOI: 10.1021/jp062768x
Towards accurate solvation dynamics of divalent cations in water using the polarizable Amoeba force field: from energetics to structure.
J-P. Piquemal*, L. Perera, G. A. Cisneros, P. Ren, L. G. Pedersen and T. A. Darden, J. Chem. Phys., 2006, 125, 054511 [PDF]
DOI: 10.1063/1.2234774
Generalization of the Gaussian Electrostatic Model: extension to arbitrary angular momentum, distributed multipoles and speedup with reciprocal space methods.
G. A. Cisneros, J-P. Piquemal and T. A. Darden, J. Chem. Phys., 2006, 125, 184101 [PDF]
DOI: 10.1063/1.2363374
Also selected to appear in Virtual Journal of Biological Physics Research, 2006, 12, 10
Binding of 5-Phospho-D-Arabinonohydroxamate and 5-Phospho-D-Arabinonate Inhibitors to Zinc Phosphomannose Isomerase from Candida albicans studied by polarizable Molecular Mechanics and Quantum mechanics.
C. Roux, N. Gresh, L. Perera, J-P Piquemal and L. Salmon, J. Comput. Chem., 2007, 28, 938 [PDF]
DOI: 10.1002/jcc.20586
Supplementary materials :
Download (format .pdb)
Towards a separate reproduction of the contributions to the Hartree-Fock and DFT intermolecular interaction energies by polarizable molecular mechanics with the SIBFA potential.
J-P Piquemal*, H. Chevreau and N. Gresh, J. Chem. Theory. Comput., 2007, 3, 824 [PDF]
DOI: 10.1021/ct7000182
Key role of the polarization anisotropy of water in modeling classical polarizable force fields.
J-P Piquemal*, R. Chelli, P. Procacci and N. Gresh, J. Phys. Chem. A, 2007, 111, 8170 [PDF]
DOI: 10.1021/jp072687g
The Specificity of Acyl Transfer from 2-Mercaptobenzamide Thioesters to the HIV-1 Nucleocapsid Protein.
L. M. M. Jenkins, T. Hara, S. R. Durell, R. Hayashi, J. K. Inman, J-P Piquemal, N. Gresh, E. Appella, J. Am. Chem. Soc., 2007, 129, 11067 [PDF]
DOI: 10.1021/ja071254o
Anisotropic, polarizable molecular mechanics studies of inter-, intra-molecular interactions, and ligand-macromolecule complexes. A bottom-up strategy.
N. Gresh, G. A. Cisneros, T. A. Darden and J-P Piquemal*, J. Chem. Theory. Comput., 2007, 3, 1960. Invited Paper [PDF]
DOI: 10.1021/ct700134r
Top 20 All Time Most-Cited Articles published by JCTC(ACS)
Free access through Pubmed (NIH PMC article): Link
Numerical fitting of molecular properties to Hermite Gaussians.
G. A. Cisneros, D. Elking, J-P Piquemal and T. A. Darden, J. Phys. Chem. A, 2007, 111, 12049.[PDF]
DOI: 10.1021/jp074817r
Free access through Pubmed (NIH PMC article): Link
Understanding lead chemistry from topological insights:the transition between holo- and hemidirected structures within the [Pb(CO)n]2+ model series.
C. Gourlaouen, H. Gérard, J.-P. Piquemal and O. Parisel, 2008, Chem. Eur. Journ., 14, 2730 [PDF]
DOI: 10.1002/chem.200701265
Advancing beyond Charge Analysis using the Electronic Localization Function: Chemically Intuitive Distribution of Electrostatic Moments.
J. Pilme and J-P Piquemal*, 2008, J. Comput. Chem., 29, 1440. [PDF]
DOI: 10.1002/jcc.20904
Simple formulas for improved point-charge electrostatics in classical force fields and hybrid Quantum Mechanical/Molecular Mechanical embedding.
G. A. Cisneros, S. Na-Im Tholander, D. Elking, T. A. Darden, O. Parisel and J-P Piquemal*, Int. J. Quant. Chem.,2008, 108, 1905.[PDF]
DOI: 10.1002/qua.21675
Free access through Pubmed (NIH PMC article): Link
What can be learnt on biological or biomimetic systems with the topological analysis of the electron localization function?
J-P Piquemal, J. Pilmé, O. Parisel, H. Gérard, I. Fourré, J. Bergès, C. Gourlaouen, A. de la Lande, M. C. van Severen and B. Silvi, Int. J. Quant. Chem., 2008, 108, 1951.[PDF]
DOI: 10.1002/qua.21711
Energy analysis of Zn polycoordination in a metalloprotein environment and of the role of a neighboring aromatic residue. What is the impact of polarization?
B. de Courcy, J-P Piquemal* and N. Gresh, J. Chem. Theo. Comput., 2008, 4, 1659 .[PDF]
DOI: 10.1021/ct800200j
Fragment-localized Kohn-Sham orbitals via a Singles-CI procedure and application to local properties and intermolecular energy decomposition analysis
P. Reinhardt, J-P Piquemal and A. Savin, J. Chem. Theo. Comput., 2008, 4, 2020 [PDF]
DOI: 10.1021/ct800242n
Design of next generation polarizable force fields from ab initio computations: beyond point charges.
G. A. Cisneros, T. A. Darden, N. Gresh, P. Reinhardt, O. Parisel, J. Pilmé and J-P Piquemal* in Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications, for the Book Series: Challenges and Advances in Computational Chemistry and Physics , ed. D. M. York and T.-S. Lee, 2009, 137-172, Springer Verlag. Invited Book Chapter, [PDF]
DOI:10.1007/978-1-4020-9956-4_6
Progress towards accurate molecular modeling of metal complexes using polarizable force fields.
R. Chaudret, S. Ulmer, M-C van Severen, N. Gresh, O. Parisel, G. A. Cisneros , T. A. Darden and J-P Piquemal*, AIP Conf. Proc., 2009, 1102, 185.[PDF]
in Proceedings of THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY 2008 Shanghai conference.
DOI:10.1063/1.3108373
Trends in ns2 np0 [M(CO)]p+ complexes: from germanium to element 114 (Uuq).
C. Gourlaouen, O. Parisel and J-P Piquemal, Chem. Phys. Lett. 2009, 469, 38-42 [PDF]
DOI: 10.1016/j.cplett.2008.12.040
Importance of lone pair interactions/redistribution in hard and soft ligands within the active site of alcohol dehydrogenase Znmetalloenzyme: Insights from Electron Localization Function.
B. de Courcy, N. Gresh and J-P Piquemal*, Interdiscip. Sci. Comput. Life Sci., 2009, 1, 55 [PDF]
DOI: 10.1007/s12539-008-0027-0
New intermolecular benchmark calculations on the water dimer: SAPT and supermolecular post-Hartree-Fock approaches.
P. Reinhardt and J-P Piquemal*, Int. J. Quant. Chem., 2009, 109, 3259. [PDF][Sup-Infos]
DOI: 10.1002/qua.22299
Dioxygen Activation by Mononuclear Copper Enzymes: Insights From a Tripodal Ligand Mimicking their CuM Coordination Sphere
A. de la Lande, D. Salahub, V. Moliner, H. Gerard, J-P Piquemal and O. Parisel, 2009, Inorg. Chem.(Communication), 4, 7003. [PDF]
DOI:10.1021/ic900567z
Beyond holo/hemidirectionality in Pb(II) complexes: can the valence lone pair be bisdirected?
M-C. van Severen, J-P. Piquemal* and O. Parisel, Chem. Phys. Lett., 2009, 478, 17 [PDF]
DOI: 10.1016/j.cplett.2009.07.036
Synthesis and evaluation of non-hydrolyzable D-mannose 6- phosphate surrogates reveal 6-deoxy-6-dicarboxymethyl-Dmannose as a new strong inhibitor of phosphomannose isomerases
J. Foret, B. de Courcy, N. Gresh, J-P. Piquemal, L. Salmon , Bioorg. Med. Chem., 2009, 17, 7100. [PDF]
DOI: 10.1016/j.bmc.2009.09.005

2010
The Gaussian Multipole Model
D. Elking, G. A. Cisneros, J-P Piquemal, T. A. Darden and L. G. Pedersen,
J. Chem. Theo. Comput., 2010, 6, 190 [PDF]
DOI: 10.1021/ct900348b
Theoretical Study of the Docking of Competitive Inhibitors at a Model of Tyrosinase enzyme Active Site: joint broken symmetry/spin-flip DFT study.
A. de la Lande, J. Maddaluno, O. Parisel, T. A. Darden and J-P Piquemal*, Interdiscip. Sci. Comput. Life Sci., 2010, 2, 3 [PDF]
DOI: 10.1007/s12539-010-0096-8
Free access through Pubmed (NIH PMC article): Link
Polarizable water molecules in ligand-macromolecule recognition. Impact on the relative affinities of competing pyrrolopyrimidine inhibitors for FAK kinase
B. de Courcy, J-P Piquemal*, C. Garbay and N. Gresh, J. Am. Chem. Soc., 2010, 132, 3312. [PDF]
DOI: 10.1021/ja9059156
Lead substitution in synaptotagmin: a case study.
M-C. van Severen, J-P Piquemal, and O. Parisel, J. Phys. Chem. B, 2010, 114, 4005 [PDF]
DOI:10.1021/jp910131r
Analysis of the interactions taking place in the recognition site of a bimetallic Mg(II)-Zn(II) enzyme, isopentenyl diphosphate isomerase. A parallel quantum-chemical and polarizable molecular mechanics study.
N. Gresh, N. Audiffren, J-P. Piquemal, J. de Ruyck, M. Ledecq, J. Wouters, J. Phys. Chem. B, 2010, 114, 4884 [PDF]
DOI:10.1021/jp907629k
Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks
B. de Courcy, L. G. Pedersen, O. Parisel, N. Gresh, B. Silvi, J. Pilmé and J-P Piquemal*, J. Chem. Theory. Comput., 2010, 6, 1048 [PDF]
DOI: 10.1021/ct100089s
Polarizable molecular dynamics simulation of Zn(II) in water using the polarizable AMOEBA force field.
J. Wu., J.-P. Piquemal*, R. Chaudret, P. Reinhardt and P. Ren, J. Chem. Theo. Comput., 2010, 6, 2059.[PDF]
DOI: 10.1021/ct100091j
Gas phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory
E. Gloaguen, B. de Courcy, J-P Piquemal*, J. Pilmé, O. Parisel, R. Pollet, H. S. Biswal, F. Piuzzi, B. Tardivel, M. Broquier, M. Mons*, J. Am. Chem. Soc.(Communication), 2010, 132, 11860-11863. [PDF]
DOI: 10.1021/ja103996q
A noter: Fait Marquant CEA/SPAM/IRAMIS 2010: Lien
Importance of backdonation in [M(CO)]p+ complexes isoelectronic to [Au(CO)]+.
C. Gourlaouen, O. Parisel and J-P Piquemal*, J. Chem. Phys., 2010, 133, 124310.[PDF]
DOI: 10.1063/1.3491266

2011
The reaction mechanism of type I phosphomannose isomerases: new informations from polarizable molecular mechanics and inhibition studies
C. Roux, F. Bhatt, J. Forest, B. de Courcy, N. Gresh, J-P. Piquemal, C. J. Jeffery, L. Salmon, Proteins: Struct. Func. Bio., 2011, 79, 203-220 .[PDF]
DOI: 10.1002/prot.22873
The Role of Cation Polarization in holo- and hemi-Directed [Pb(H2O)n]2+ Complexes and Development of a Pb2+ Polarizable Force Field.
M. Devereux, M.-C. van Severen, O. Parisel, J-P Piquemal*, N. Gresh, J. Chem. Theo. Comput., 2011, 7, 138-147.[PDF]
DOI: 10.1021/ct1004005
Interactions within the Alcohol Dehydrogenase (ADH) Zn(II)-metalloenzyme active site: interplay between subvalence, electron correlation/dispersion and charge transfer/induction effects
B. de Courcy, J-P. Dognon, C. Clavaguera, N. Gresh and J-P. Piquemal*, Int. J. Quant. Chem.,2011, 111, 1213. [PDF]
DOI: 10.1002/qua.22760
Unraveling Low Barrier Hydrogen Bonds in complex systems using a simple quantum topological criterion
R. Chaudret, G. A. Cisneros, O. Parisel, J-P. Piquemal*, Chem. Eur. J.(Communication), 2011, 17, 2833.[PDF]
DOI: 10.1002/chem.201002978
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.
A. de la Lande, D. R. Salahub, J. Maddaluno, A. Scemama, J. Pilme, O. Parisel, H. Gerard, M. Caffarel and J-P Piquemal*, J. Comput. Chem. (Rapid Communication), 2011, 32, 1178.[PDF]
DOI: 10.1002/jcc.21698
NCIPLOT: a program for plotting non-covalent interaction regions
J. Contreras-Garcia, E. R. Johnson, S. Keinan, R. Chaudret, J-P. Piquemal, D. Beratan and W. Yang, J. Chem. Theory. Comput., 2011, 7, 625. [PDF]
DOI: 10.1021/ct100641a
-->Web of Science highly cited paper<--
NCIPLOT PROGRAM: DOWNLOAD
Electron Pair Localization Function (EPLF) for Density Functional Theory and ab initio wave function-based methods : a new tool for chemical interpretation
A. Scemama, R. Chaudret, M. Caffarel, J-P. Piquemal, J. Chem. Theor. Comput., 2011, 7, 618.[PDF]
DOI: 10.1021/ct1005938
EPLF PROGRAM: DOWNLOAD
Many-body Exchange-Repulsion in Polarizable Molecular Mechanics. I. Orbital based approximations and application to hydrated metal cations complexes.
R. Chaudret, N. Gresh, O. Parisel, J-P. Piquemal*, J. Comput. Chem., 2011, 32, 2949. [PDF]
DOI: 10.1002/jcc.21865
Correlation between electron localization and metal ion mutagenicity in DNA synthesis from QM/MM calculations.
R. Chaudret, J-P. Piquemal, G. A. Cisneros, Phys. Chem. Chem. Phys., 2011, 13, 11239 [PDF]
DOI: 10.1039/c0cp02550j
Polarizable water molecules in ligand-metalloprotein recognition. Impact on the relative complexation energies of Zn-dependent phosphomannose isomerase with D-mannose 6-phosphate surrogates.
N. Gresh, B. de Courcy, J.-P. Piquemal, J. Foret, S. Courtiol-Legourd, L. Salmon, J. Phys. Chem. B, 2011, 115, 8304. [PDF]
DOI: 10.1021/jp2024654
Enforcing hemidirectionality in Pb(II) complexes: the importance of anionic ligands.
M.-C. van Severen, J.-P. Piquemal* and O. Parisel, Chem. Phys. Lett., 2011, 510, 27 [PDF]
DOI: 10.1016/j.cplett.2011.04.096
Competitive ligand / chelate binding in [Cu(TMPA)]+ and [Cu(tren)]+ based complexes,
L. Bonniard, S. Ulmer, A. de la Lande, J.-P. Piquemal, O. Parisel and H. Gérard, Cat. Tod., 2011, 177, 79.[PDF]
DOI: 10.1016/j.cattod.2011.07.015

2012
Towards accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas phase energetics to hydration free energies
A. Marjolin, C. Gourlaouen, C. Clavaguera, N. Gresh, P. Y. Ren, J. Wu, J.-P. Dognon and J.-P. Piquemal, Theo. Chem. Acc., 2012, 131, 1198. [PDF](Special Issue From Quantum Mechanics to Force Fields)
DOI: 10.1007/s00214-012-1198-7
selected to appear in Highlights in Theoretical Chemistry, Vol. 3, 2012, Series Editors: Cramer, Christopher J., Truhlar, Donald G., Springer. [Link]
DOI: 10.1007/
Toward a ligand specific of Pb2+ with respect to the Zn2+ and Ca2+ cations: A track from quantum chemistry
M.-C. van Severen, R. Chaudret, O. Parisel, J.-P. Piquemal, Chem. Phys. Lett.(Cover), 2012, 532, 9 [PDF]
DOI: 10.1016/j.cplett.2012.02.037
Modeling Structural Coordination and Ligand Binding in Zinc Proteins with the AMOEBA Polarizable Potential
J. Zhang, W. Yang, J.-P. Piquemal, P. Ren, J. Chem. Theo. Comput., 2012, 8, 1314[PDF]
DOI: 10.1021/ct200812y
Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions
N. Gillet, R. Chaudret, J. Contreras-Garcia, W. Yang, B. Silvi and J.-P. Piquemal, J. Chem. Theory. Comput., 2012, 8, 3993 [PDF]
DOI: 10.1021/ct300234g
Ionic interactions: comparative topological approach
J. Contreras-Garcia, M. Calatayud, J.-P. Piquemal and J.M. Recio, Comp. Theo. Chem., 2012, 998, 193.[PDF]
DOI: j.comptc.2012.07.043
Unraveling interactions in large complex systems using quantum chemistry interpretative techniques and new generation polarizable force fields
R Chaudret, B de Courcy, A Marjolin, M-C van Severen, PY Ren, JC Wu, O Parisel, J-P Piquemal, AIP Conf. Proc., 2012, 1504, 699 DOI: 10.1063/1.4771791

2013
Polarizable Force Fields for Biomolecular Modeling
Y. Shi, M. Schnieders, J.-P. Piquemal and P. Y. Ren, Reviews in Computational Chemistry, 2013, Vol. 28, in press, Wiley
DOI: 10.1002/SERIES6143
Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?
K. El Hage, J.-P. Piquemal, Z. Hobaika, R. G. Maroun, N. Gresh, J. Comput. Chem., 2013, 34, 1125 [PDF]
DOI:10.1002/jcc.23242
Towards Energy Decomposition Analysis for open and closed shell f-elements mono aqua complexes.
A. Marjolin, C. Gourlaouen, C. Clavaguera, J.-P. Dognon, J.-P. Piquemal, Chem. Phys. Lett., 2013, 563, 25 [PDF]
DOI:10.1016/j.cplett.2013.01.066
Understanding Structure and Electronic Properties of Th4+ - Water Complexes
C. Gourlaouen, C. Clavaguera, A. Marjolin, J.-P. Piquemal, J.-P. Dognon , Can. J. Chem., 2013, XX, XXX, online.[PDF]
DOI: 10.1139/cjc-2012-0546
Further refinements of next-generation force-fields: non empirical localization of off-centered-points in molecules.
R. Chaudret, N. Gresh, G. A. Cisneros, A. Scemama, J-P. Piquemal, Can. J. Chem., 2013, XX, XXX, online.[PDF]
DOI: 10.1139/cjc-2012-0547
Understanding the chemistry of lead at a molecular level: the Pb(II) 6s6p lone pair can be bisdirected in proteins.
M.-C. van Severen, U. Ryde, O. Parisel, J.-P. Piquemal, J. Chem. Theory. Comput., 2013, 9, 2416-2424[PDF]
DOI: 10.1021/ct300524v
Towards a Deeper understanding of Enzyme Reactions using the coupled ELF/NCI Analysis: Application to DNA repair enzymes
D. Fang, R. Chaudret, J.-P. Piquemal*, G. A. Cisneros, J. Chem. Theory. Comput. 2013, 9, 2156-2160.[PDF]
DOI: 10.1021/ct400130b

Submitted
Improved treatment of metal cations in ab initio polarizable molecular mechanics using the hybrid Gaussian electrostatics/distributed multipole GEM/SIBFA approach.
R. Chaudret, N. Gresh, O. Parisel, T. A. Darden, G. A. Cisneros, J-P. Piquemal*, 2013, in revision
DOI: 10.1063/
Are bond critical points really critical for hydrogen bonding?
J. R. Lane, J. Contreras-Garcia, J.-P. Piquemal, B. J. Miller, H. G. Kjaergaar, 2013, J. Chem. Theory Comput.
DOI: 10.1021/
Unravelling Non Covalent Interactions within Flexible Biomolecules: from electron density topology to gas phase spectroscopy
R. Chaudret, B. de Courcy,J. Contreras-Garcia, E. Gloaguen, A. Zehnacker-Rentien, M. Mons, J.-P. Piquemal, Phys. Chem. Chem. Phys., 2013,
DOI: 10.10
TBA
R. Chaudret, J. Contreras-Garcia, M. Delcey, O. Parisel, W. Yang, J.-P. Piquemal, 2013,
DOI: 10.10
TBA
A. Marjolin, C. Gourlaouen, C. Clavaguera, P. Y. Ren, J.-P. Piquemal, J.-P. Dognon, 2013,
DOI: 10.10

Editorials
Quantum Mechanical Modeling of Biological Systems.
J-P Piquemal and Dennis Salahub, Interdiscip. Sci. Comput. Life Sci., 2010, 2, 1 [PDF]
DOI: 10.1007/s12539-010-0001-5
From Quantum Mechanics to Force Fields: new methodologies for the classical simulation of complex systems.
J.-P. Piquemal and K. D. Jordan, Theo. Chem. Acc., 2012, 131, 1207 ( Special Issue From Quantum Mechanics to Force Fields)[PDF]
DOI: 10.1007/s00214-012-1207-x

Other Publications
- "Evaluation des interactions moléculaires dans des complexes bioinorganiques : du calcul ab initio au potentiel polarisable".
  "Evaluation of molecular interactions in bioinorganic systems : from ab initio computations to polarizable force fields".
  J-P Piquemal, Phd Thesis, 2004, Université Pierre et Marie Curie, Paris VI (France)
- Eden V. Piquemal
  Chloé Piquemal* and J-P. Piquemal*, Big Book of Life, 2009, 5, 8.
- Quelques apports méthodologiques à la modélisation classique/quantique de systèmes complexes: vers la réactivité en phase condensée. (Some methodological contributions to the classical/quantum modeling of complex systems: towards condensed phase reactivity)
  J-P Piquemal, Research Habilitation (HDR), 2009, Université Pierre et Marie Curie, Paris VI (France), defended on September 7 2009.

Jean-Philip PIQUEMAL-Université Paris VI, Pierre et Marie Curie- Laboratoire de Chimie Théorique- Case Courier 137- 4, place Jussieu, 75252 Paris Cedex 05 (France)