Jean-Philip Piquemal

Professor

Sorbonne Université

France

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Articles (20)

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2023

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2023

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2023

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2023

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2023

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2023

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2023

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2023

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2023

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2023

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2022

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2022

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2022

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2022

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2022

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2022

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2022

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2021

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2021

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2021

Collaborators (9)

Sebastian Wendeborn

Head of Institute

Fachhochschule Nordwestschweiz

SWITZERLAND

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Benedetta Mennucci

Professor

University of Pisa

ITALY

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Cristiano Salata

Associate professor in Microbiology and Clinical Microbiology

University of Padova

ITALY

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Krystel El Hage

Head of RNA Therapeutics Platform - Drug Discovery Program Lead

ThinQ Pharma

FRANCE

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Pengyu Ren

Professor

University of Texas at Austin

UNITED STATES

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Riccardo Spezia

Sorbonne Université

FRANCE

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Lorenzo Cupellini

Assistant Professor (Senior - Tenure Track)

University of Pisa

ITALY

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Nohad Gresh

FRANCE

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Pier Paolo Poier

Sorbonne Université

FRANCE

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Jean-Philip Piquemal

Research Interests

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Articles (20)

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

QM/AMOEBA description of properties and dynamics of embedded molecules

Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm

Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-polarizable Force Fields

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

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

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

Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations

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

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

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

Computationally driven discovery of SARS-CoV-2 M<sup>pro</sup> inhibitors: from design to experimental validation

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

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

Efficient and Accurate Description of Diels-Alder Reactions Using Density Functional Theory**

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

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

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

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

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

Collaborators (9)

Sebastian Wendeborn

Benedetta Mennucci

Cristiano Salata

Krystel El Hage

Pengyu Ren

Riccardo Spezia

Lorenzo Cupellini

Nohad Gresh

Pier Paolo Poier

Make your next move.

Jean-Philip Piquemal

Research Interests

Explore related searches

Contact this professor

Articles (20)

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

QM/AMOEBA description of properties and dynamics of embedded molecules

Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm

Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-polarizable Force Fields

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

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

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

Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations

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

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

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

Computationally driven discovery of SARS-CoV-2 M<sup>pro</sup> inhibitors: from design to experimental validation

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

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

Efficient and Accurate Description of Diels-Alder Reactions Using Density Functional Theory**

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

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

On the Quantum Chemical Nature of Lead(II) &ldquo;Lone Pair&rdquo;

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

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

Collaborators (9)

Sebastian Wendeborn

Benedetta Mennucci

Cristiano Salata

Krystel El Hage

Pengyu Ren

Riccardo Spezia

Lorenzo Cupellini

Nohad Gresh

Pier Paolo Poier

Make your next move.

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