Jean‐Philip Piquemal

发表

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field.

Brandon D. Walker, Pengyu Y. Ren, J. Ponder, 2020, Journal of chemical theory and computation.

How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model

Benjamin Stamm, Yvon Maday, Jean-Philip Piquemal, 2018, International Journal of Quantum Chemistry.

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

Pengyu Y. Ren, J. Ponder, F. Lipparini, 2017, Chemical science.

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.

Jean-Philip Piquemal, Benedetta Mennucci, Louis Lagardère, 2016, Journal of chemical theory and computation.

Polarizable Force Fields for Biomolecular Modeling

Pengyu Y. Ren, M. Schnieders, J. Piquemal, 2015 .

Polarizable molecular dynamics in a polarizable continuum solvent.

Benjamin Stamm, Yvon Maday, Jean-Philip Piquemal, 2015, Journal of chemical theory and computation.

Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.

Benjamin Stamm, Giovanni Scalmani, Yvon Maday, 2014, The Journal of chemical physics.

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

Benjamin Stamm, Yvon Maday, Jean-Philip Piquemal, 2014 .

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach.

Benjamin Stamm, Giovanni Scalmani, Yvon Maday, 2014, The journal of physical chemistry letters.

Tinker 8: Software Tools for Molecular Design.

Marie L. Laury, Joshua A. Rackers, Pengyu Y. Ren, 2018, Journal of chemical theory and computation.

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy.

J. Contreras-Garcı́a, B. de Courcy, J. Piquemal, 2014, Physical chemistry chemical physics : PCCP.

Approaching the double-faceted nature of the CX bond in halobenzenes with a bifunctional probe

Krystel El Hage, N. Gresh, J. Piquemal, 2015 .

Could the “Janus‐like” properties of the halobenzene CX bond (XCl, Br) be leveraged to enhance molecular recognition?

Nohad Gresh, Krystel El Hage, Jean-Philip Piquemal, 2015, J. Comput. Chem..

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

F. Lipparini, M. Frisch, G. Cisneros, 2019, Chemical science.

NCIPLOT: a program for plotting non-covalent interaction regions.

Jean-Philip Piquemal, Julia Contreras-García, Shahar Keinan, 2011, Journal of chemical theory and computation.

Are Bond Critical Points Really Critical for Hydrogen Bonding?

Jean-Philip Piquemal, Julia Contreras-García, Benjamin J Miller, 2013, Journal of chemical theory and computation.

Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects

Louis Lagardère, Thomas Pl'e, Jean‐Philip Piquemal, 2023, Chemical science.

Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory

J. Piquemal, Louis Lagardère, Pier Paolo Poier, 2022, The journal of physical chemistry letters.

Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory.

J. Piquemal, Louis Lagardère, Pier Paolo Poier, 2022, The journal of physical chemistry letters.

Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected DFT Non-Covalent

Th'eo Jaffrelot Inizan, J. Piquemal, Louis Lagardère, 2022 .

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

Nohad Gresh, Jean-Philip Piquemal, Jay W. Ponder, 2015, Journal of chemical theory and computation.

Key role of the polarization anisotropy of water in modeling classical polarizable force fields.

Nohad Gresh, Riccardo Chelli, Piero Procacci, 2007, The journal of physical chemistry. A.

Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods.

T. Darden, T. Darden, J. Piquemal, 2006, The Journal of chemical physics.

Towards a force field based on density fitting.

T. Darden, T. Darden, N. Gresh, 2006, The Journal of chemical physics.

Gaussian Multipole Model (GMM).

Jean-Philip Piquemal, Thomas A Darden, G Andrés Cisneros, 2010, Journal of chemical theory and computation.

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations.

J. Piquemal, J. Boisson, Corentin Lefebvre, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems

Pengyu Y. Ren, J. Ponder, J. Piquemal, 2021, Journal of chemical theory and computation.

Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems

Jean-Philip Piquemal, Zhi Wang, Jay W. Ponder, 2020, ArXiv.

Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential.

Pengyu Y. Ren, J. Piquemal, Chengwen Liu, 2019, The journal of physical chemistry letters.

Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry.

N. Gresh, J. Piquemal, Jean‐François Hernandez, 2017, The journal of physical chemistry. B.

Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase

Nohad Gresh, Jean-Philip Piquemal, Laurent Salmon, 2020, J. Comput. Chem..

Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure.

Pengyu Y. Ren, T. Darden, L. Pedersen, 2006, The Journal of chemical physics.

AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids.

Jean-Philip Piquemal, Jay W. Ponder, Pengyu Ren, 2018, Journal of chemical theory and computation.

Tinker‐OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs

Pengyu Y. Ren, J. Ponder, Matthew Harger, 2017, J. Comput. Chem..

Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential.

Wei Yang, Jean-Philip Piquemal, Jiajing Zhang, 2012, Journal of chemical theory and computation.

An Efficient Gaussian-Accelerated Molecular Dynamics (GaMD) Multilevel Enhanced Sampling Strategy: Application to Polarizable Force Fields Simulations of Large Biological Systems.

Pierre Monmarché, Frédéric Célerse, Louis Lagardère, 2022, Journal of chemical theory and computation.

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

Jean-Philip Piquemal, Benedetta Mennucci, Louis Lagardère, 2017, Journal of chemical theory and computation.

Molecular Dynamics with AMOEBA Polarizable Embedding

F. Lipparini, J. Piquemal, S. Caprasecca, 2017 .

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.

Nohad Gresh, Jean-Philip Piquemal, Thomas A Darden, 2007, Journal of chemical theory and computation.

Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications.

Sara Y. Cheng, Brandon D. Walker, Pengyu Y. Ren, 2019, Annual review of biophysics.

Interpretation of the reduced density gradient

J. Tierny, J. Piquemal, J. Contreras‐García, 2016 .

Characterizing Molecular Interactions in Chemical Systems

Jean-Philip Piquemal, Roberto Álvarez Boto, Julien Tierny, 2014, IEEE Transactions on Visualization and Computer Graphics.

LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields

Jean-Philip Piquemal, Louis Lagardère, Alice R. Walker, 2016, J. Comput. Chem..

What can be learnt on biologically relevant systems from the topological analysis of the electron localization function

J. Piquemal, J. Bergès, B. Silvi, 2008 .

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Alexander D. MacKerell, O. Borodin, B. Roux, 2019, Chemical reviews.

Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field

Jean-Philip Piquemal, Kevin N. Dalby, Stephen D. Fried, 2014, The journal of physical chemistry. B.

Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery

Louis-Paul Henry, L. Henriet, Pierre Monmarch'e, 2023, 2309.12129.

Greedy Gradient-free Adaptive Variational Quantum Algorithms on a Noisy Intermediate Scale Quantum Computer

Y. Maday, Muhammad Hassan, Axel Courtat, 2023, 2306.17159.

Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze

E. Giner, Y. Maday, J. Piquemal, 2023, Communications Physics.

Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry

Y. Maday, J. Piquemal, M. Haidar, 2022, WIREs Computational Molecular Science.

Enforcing local DNA kinks by sequence-selective trisintercalating oligopeptides of a tricationic porphyrin. A polarizable Molecular Dynamics study

Krystel El Hage, N. Gresh, V. Sol, 2023, bioRxiv.

Improving Condensed-Phase Water Dynamics with Explicit Nuclear Quantum Effects: The Polarizable Q-AMOEBA Force Field.

J. Piquemal, Thomas Plé, S. Huppert, 2022, The journal of physical chemistry. B.

Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators

Krystel El Hage, N. Gresh, J. Piquemal, 2022, J. Chem. Inf. Model..

AMOEBA+ Classical Potential for Modeling Molecular Interactions.

Pengyu Y. Ren, J. Piquemal, Chengwen Liu, 2019, Journal of chemical theory and computation.

Importance of explicit smeared lone‐pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange‐repulsion and charge transfer contributions

Nohad Gresh, Lea El-Khoury, Jean-Philip Piquemal, 2017, J. Comput. Chem..

Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li+, Na+, K+, and Rb+ Series. Assessment of the Accuracy of the SIBFA Anisotropic Polarizable Molecular Mechanics Potential.

J. Šponer, J. Šponer, J. Šponer, 2017, The journal of physical chemistry. B.

Status of the Gaussian Electrostatic Model, a Density-Based Polarizable Force Field

J. Piquemal, G. Cisneros, Jean‐Philip Piquemal, 2016 .

Quantum‐chemistry based calibration of the alkali metal cation series (Li+Cs+) for large‐scale polarizable molecular mechanics/dynamics simulations

Nohad Gresh, Markus Meuwly, Jean-Philip Piquemal, 2015, J. Comput. Chem..

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field

Nohad Gresh, Markus Meuwly, Jean-Philip Piquemal, 2014, J. Comput. Chem..

GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations.

Jean-Philip Piquemal, Robert E Duke, G Andrés Cisneros, 2014, Journal of chemical theory and computation.

Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments

Jean-Philip Piquemal, Julien Pilmé, J. Piquemal, 2008, J. Comput. Chem..

Calculating the ground-state energy of benzene under spatial deformations with noisy quantum computing

J. Piquemal, Marko J. Ranvci'c, M. Rančić, 2022, Physical Review A.

Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials.

J. Piquemal, S. Huppert, Louis Lagardère, 2022, Journal of chemical theory and computation.

Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath.

J. Piquemal, Thomas Plé, S. Huppert, 2021, The journal of physical chemistry letters.

O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems.

Louis Lagardère, P. P. Poier, Jean‐Philip Piquemal, 2021, Journal of chemical theory and computation.

Molecular Dynamics using Non-variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model.

F. Jensen, J. Piquemal, Louis Lagardère, 2019, Journal of chemical theory and computation.

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems.

Frédéric Célerse, Louis Lagardère, E. Derat, 2019, Journal of chemical theory and computation.

QM/AMOEBA description of properties and dynamics of embedded molecules

F. Lipparini, C. Curutchet, B. Mennucci, 2022 .

Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects

Th'eo Jaffrelot Inizan, Pengyu Y. Ren, O. Isayev, 2022, Chemical science.

Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.

Benjamin Stamm, Yvon Maday, Pengyu Ren, 2015, Journal of chemical theory and computation.

Understanding the structure and electronic properties of Th4+-water complexes

J. Piquemal, J. Dognon, C. Gourlaouen, 2013 .

Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies

Nohad Gresh, Jean-Philip Piquemal, Pengyu Ren, 2012, Theoretical Chemistry Accounts.

Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations.

Y. Maday, J. Piquemal, M. Haidar, 2022, The journal of physical chemistry. A.

ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations

J. Piquemal, Louis Lagardère, I. Chollet, 2022, Journal of chemical theory and computation.

Velocity jump processes: An alternative to multi-timestep methods for faster and accurate molecular dynamics simulations.

Pierre Monmarché, Louis Lagardère, Jean‐Philip Piquemal, 2020, The Journal of chemical physics.

Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields.

N. Gresh, J. Piquemal, A. Misquitta, 2020, Journal of chemical theory and computation.

Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations.

Pengyu Y. Ren, N. Gresh, J. Piquemal, 2022, Journal of chemical theory and computation.

S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.

Nohad Gresh, Jean-Philip Piquemal, Louis Lagardère, 2014, The journal of physical chemistry. A.

Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics

Krystel El Hage, F. Lipparini, D. Pérahia, 2015 .

Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four‐component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)

Jean-Philip Piquemal, Olivier Parisel, Christophe Gourlaouen, 2006, J. Comput. Chem..

DFT-steric-based energy decomposition analysis of intermolecular interactions

Shubin Liu, J. Piquemal, G. Cisneros, 2014, Theoretical Chemistry Accounts.

Intermolecular electrostatic energies using density fitting.

T. Darden, J. Piquemal, G. Cisneros, 2005, The Journal of chemical physics.

Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?

N. Gresh, B. de Courcy, J. Piquemal, 2008, Journal of chemical theory and computation.

NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions.

Y. Maday, A. Carbone, J. Contreras-Garcı́a, 2020, Journal of chemical theory and computation.

Toward a Deeper Understanding of Enzyme Reactions Using the Coupled ELF/NCI Analysis: Application to DNA Repair Enzymes.

R. Chaudret, D. Fang, Jean‐Philip Piquemal, 2013, Journal of chemical theory and computation.

Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short‐range contributions. Comparisons with parallel ab initio computations

Nohad Gresh, Jean-Philip Piquemal, Morris Krauss, 2005, J. Comput. Chem..

Revisiting H2O Nucleation around Au+ and Hg2+: The Peculiar “Pseudo-Soft” Character of the Gold Cation

Mickaël G. Delcey, Weitao Yang, J. Piquemal, 2014, Journal of chemical theory and computation.

Polarizable water networks 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, L. Salmon, 2011, The journal of physical chemistry. B.

Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity

J. Piquemal, Louis Lagardère, Daniele Loco, 2021, Accounts of chemical research.

Solvation effects drive the selectivity in Diels-Alder reaction under hyperbaric conditions.

J. Piquemal, R. Spezia, I. Chataigner, 2020, Chemical communications.

Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes

J. Piquemal, J. Dognon, C. Gourlaouen, 2013 .

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

J. Šponer, J. Šponer, N. Gresh, 2015, The journal of physical chemistry. B.

Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation

Frédéric Célerse, Louis Lagardère, F. Nachon, 2024, ACS Catalysis.

Elucidating the Phosphate Binding Mode of Phosphate-Binding Protein: The Critical Effect of Buffer Solution.

Pengyu Y. Ren, C. Liu, J. Piquemal, 2018, The journal of physical chemistry. B.

Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field

N. Gresh, J. Piquemal, Louis Lagardère, 2017 .

Complexes of a Zn‐metalloenzyme binding site with hydroxamate‐containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown

D. Pérahia, N. Gresh, J. Piquemal, 2016, J. Comput. Chem..

Substituent-modulated affinities of halobenzene derivatives to the HIV-1 integrase recognition site. Analyses of the interaction energies by parallel quantum chemical and polarizable molecular mechanics.

N. Gresh, J. Piquemal, Krystel El Hage, 2014, The journal of physical chemistry. A.

Further refinements of next-generation force fields — Nonempirical localization of off-centered points in molecules

A. Scemama, N. Gresh, J. Piquemal, 2013 .

Toward a Separate Reproduction of the Contributions to the Hartree-Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential.

Nohad Gresh, Jean-Philip Piquemal, N. Gresh, 2007, Journal of chemical theory and computation.

Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution.

Nohad Gresh, Jean-Philip Piquemal, Claude Giessner-Prettre, 2003, The journal of physical chemistry. A.

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Pengyu Y. Ren, N. Gresh, J. Piquemal, 2021, The journal of physical chemistry letters.

Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics.

Louis Lagardère, Félix Aviat, Jean‐Philip Piquemal, 2019, The journal of physical chemistry letters.

Accurate Biomolecular Simulations Account for Electronic Polarization

J. Piquemal, Josef Melcr, Jean‐Philip Piquemal, 2019, Front. Mol. Biosci..

Preface: Special Topic: From Quantum Mechanics to Force Fields.

K. Jordan, Jean‐Philip Piquemal, 2017, The Journal of chemical physics.

Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field.

Pengyu Y. Ren, R. Chaudret, P. Reinhardt, 2010, Journal of chemical theory and computation.

Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory.

Himansu S. Biswal, B. de Courcy, J. Piquemal, 2010, Journal of the American Chemical Society.

A New Way for Probing Bond Strength.

J. Contreras-Garcı́a, J. Piquemal, J. Boisson, 2020, The journal of physical chemistry. A.

QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential.

Eric G. Kratz, T. Darden, J. Piquemal, 2018, The journal of physical chemistry letters.

Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory.

Louis Lagardère, Olivier Adjoua, Théo Jaffrelot Inizan, 2022, The journal of physical chemistry letters.

The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir.

N. Gresh, J. Piquemal, Léa El Khoury, 2017, Biochemical and biophysical research communications.

Spin‐driven activation of dioxygen in various metalloenzymes and their inspired models

A. Scemama, M. Caffarel, D. Salahub, 2011, J. Comput. Chem..

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.

L. Pedersen, N. Gresh, B. de Courcy, 2010, Journal of chemical theory and computation.

A Complete NCI Perspective: From New Bonds to Reactivity

J. Piquemal, R. Chaudret, C. Narth, 2016 .

Histidine 73 methylation coordinates β-actin plasticity in response to key environmental factors

Brandon D. Walker, Pengyu Y. Ren, M. Chavent, 2024, bioRxiv.

Implementing Advanced Force Fields for Simulation of Physical and Biological Processes

T. Darden, J. Piquemal, D. Elking, 2022 .

FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials

Louis Lagardère, Olivier Adjoua, Jean‐Philip Piquemal, 2024, The Journal of chemical physics.

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

Jean-Philip Piquemal, Antonio Marquez, Olivier Parisel, 2005, J. Comput. Chem..

Butanethiol adsorption and dissociation on Ag (111): A periodic DFT study

M. Calatayud, J. Richardi, Aixiao Li, 2016 .

Synthesis and structure-activity relationship of non-peptidic antagonists of neuropilin-1 receptor.

M. Montès, N. Gresh, J. Piquemal, 2014, Bioorganic & medicinal chemistry letters.

Importance of lone pair interactions/redistribution in hard and soft ligands within the active site of alcohol dehydrogenase Zn-metalloenzyme: Insights from electron localization function

N. Gresh, J. Piquemal, B. Courcy, 2009, Interdisciplinary Sciences: Computational Life Sciences.

Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability

N. Gresh, J. Piquemal, C. Garbay, 2014, Journal of Molecular Modeling.

Unraveling low-barrier hydrogen bonds in complex systems with a simple quantum topological criterion.

R. Chaudret, O. Parisel, Jean‐Philip Piquemal, 2011, Chemistry.

New intermolecular benchmark calculations on the water dimer: SAPT and supermolecular post‐Hartree–Fock approaches

J. Piquemal, P. Reinhardt, Jean‐Philip Piquemal, 2009 .

On the Quantum Chemical Nature of Lead(II) “Lone Pair”

J. Piquemal, C. Gourlaouen, Jean‐Philip Piquemal, 2021, Molecules.

Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-Pair

N. Gresh, J. Piquemal, Krystel El Hage, 2019, Frontiers in Chemistry.

Synthesis and evaluation of non-hydrolyzable D-mannose 6-phosphate surrogates reveal 6-deoxy-6-dicarboxymethyl-D-mannose as a new strong inhibitor of phosphomannose isomerases.

N. Gresh, B. de Courcy, J. Piquemal, 2009, Bioorganic & medicinal chemistry.

Theoretical study of phenol and 2-aminophenol docking at a model of the tyrosinase active site

J. Piquemal, B. Silvi, C. Giessner-Prettre, 2003 .

Polarizable Molecular Dynamics Simulations of Ionic Liquids and Electrolytes.

Alexander D. MacKerell, O. Borodin, B. Roux, 2018 .

Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction

Olivier Adjoua, Diata Traore, C'esar Feniou, 2024, 2405.11567.