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Extreme-scale Mathematically-based Computational Chemistry

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Publications

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

Author(s): Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly, Arnaud Durocher, Thibaut Very, Isabelle Dupays, Zhi Wang, Théo Jaffrelot Inizan, Frédéric Célerse, Pengyu Ren, Jay W. Ponder, Jean-Philip Piquemal
Published in: Journal of Chemical Theory and Computation, 17/4, 2021, Page(s) 2034-2053, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c01164

Multiple projection MCMC algorithms on submanifolds

Author(s): Lelièvre, Tony; Stoltz, Gabriel; Zhang, Wei
Published in: IMA Journal of Numerical Analysis, drac006, 2022
Publisher: IMA Journal of Numerical Analysis, drac006
DOI: 10.48550/arxiv.2003.09402

A robust and efficient line search for self-consistent field iterations

Author(s): Michael F. Herbst; Antoine Levitt
Published in: Journal of Computational Physics, 00219991, 2022, Page(s) Volume 459, ISSN 0021-9991
Publisher: Academic Press
DOI: 10.48550/arxiv.2109.14018

Post-processing of the planewave approximation of Schrödinger equations. Part I: linear operators.

Author(s): E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík.
Published in: IMA Journal of Numerical Analysis, 2020, ISSN 0000-0000
Publisher: IMA Journal of Numerical Analysis
DOI: 10.1093/imanum/draa044

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

Author(s): Nastasia Mauger; Thomas Plé; Louis Lagardère; Sara Bonella; Etienne Mangaud; Jean-Philip Piquemal; Jean-Philip Piquemal; Jean-Philip Piquemal; Simon Huppert
Published in: "Journal of Physical Chemistry Letters, American Chemical Society, 2021, ⟨10.1021/acs.jpclett.1c01722⟩", 2021
Publisher: ACS Publications
DOI: 10.48550/arxiv.2102.00289

A probabilistic study of the kinetic Fokker–Planck equation in cylindrical domains

Author(s): Tony Lelièvre; Mouad Ramil; Julien Reygner
Published in: Journal of Evolution Equations, 2022, Page(s) volume 22, Article number: 38
Publisher: Journal of Evolution Equations
DOI: 10.1007/s00028-022-00796-5

The adaptive biasing force algorithm with non-conservative forces and related topics

Author(s): Tony Lelièvre, Lise Maurin, Pierre Monmarché
Published in: ESAIM: M2AN 56 (, 2022, Page(s) 529–564
Publisher: ESAIM: M2AN
DOI: 10.48550/arxiv.2102.09957

Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0]

Author(s): L.-H. Jolly, A. Duran, L. Lagardère, J. W. Ponder, P. Ren, J.-P. Piquemal.
Published in: Living Journal of Computational Molecular Science, University of Colorado Boulder, 2019, ISSN 0000-0000
Publisher: Living Journal of Computational Molecular Science, University of Colorado Boulder
DOI: 10.33011/livecoms.1.2.10409

Weighted L2-contractivity of Langevin dynamics with singular potentials

Author(s): E. Camrud, D. P. Herzog, G. Stoltz, M. Gordina,
Published in: Nonlinearity, 2022, Page(s) 35, 998
Publisher: IOP Publishing
DOI: 10.48550/arxiv.2104.10574

Convergence analysis of direct minimization and self-consistent iterations

Author(s): Eric Cancès, Gaspard Kemlin, Antoine Levitt
Published in: SIAM Journal on Matrix Analysis and Applications, Volume 42, Issue 1, 2020, Page(s) 243–274. (32 pages), ISSN 0895-4798
Publisher: Society for Industrial and Applied Mathematics
DOI: 10.1137/20m1332864

Gator: A Python-driven program for spectroscopy simulations using correlated wave functions

Author(s): Dirk R. Rehn; Zilvinas Rinkevicius; Zilvinas Rinkevicius; Michael F. Herbst; Xin Li; Maximilian Scheurer; Manuel Brand; Adrian L. Dempwolff; Iulia Emilia Brumboiu; Thomas Fransson; Thomas Fransson; Andreas Dreuw; Patrick Norman
Published in: WIREs Computational Molecular Science, 2021, Page(s) Volume11, Issue6
Publisher: WIREs Computational Molecular Science
DOI: 10.1002/wcms.1528

Overdamped limit at stationarity for non-equilibrium Langevin diffusions

Author(s): Pierre Monmarché, Mouad Ramil
Published in: Electron. Commun, 2022
Publisher: Project Euclid
DOI: 10.1214/22-ecp447

Building Kohn-Sham potentials for ground and excited states

Author(s): Louis Garrigue
Published in: Archive for Rational Mechanics and Analysis volume 245, pages949–1003 (2022), 2022, Page(s) volume 245, pages949–1003 (2022)
Publisher: Springer
DOI: 10.48550/arxiv.2101.01127

Coherent Electronic Transport in Periodic Crystals

Author(s): Eric Cancès; Clotilde Fermanian Kammerer; Antoine Levitt; Sami Siraj-Dine
Published in: Annales Henri Poincaré volume 22, 2021, Page(s) pages 2643–2690
Publisher: Springer
DOI: 10.1007/s00023-021-01026-3

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

Author(s): Poier Pier Paolo, L. Lagardère, J.-P. Piquemal, F. Jensen.
Published in: Journal of Chemical Theory and Computation, American Chemical Society, 2019, ISSN 0000-0000
Publisher: Journal of Chemical Theory and Computation, American Chemical Society
DOI: 10.1021/acs.jctc.9b00721

Accurate biomolecular simulations account for electronic polarization. 

Author(s): J. Melcr, J.-P. Piquemal
Published in: Frontiers in Molecular Biosciences, Frontiers Media, 2019, 6, pp.143., 2019, ISSN 0000-0000
Publisher: Frontiers in Molecular Biosciences
DOI: 10.3389/fmolb.2019.00143

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

Author(s): R. Boto, F. Peccati, R. Laplaza, C. Quan, A. Carbone, J.-P. Piquemal, Y. Maday, J. Contreras-Garcia
Published in: Journal of Chemical Theory and Computation, American Chemical Society, 00000000, 2020, ISSN 0000-0000
Publisher: Journal of Chemical Theory and Computation, American Chemical Society
DOI: 10.1021/acs.jctc.0c00063

Hypocoercivity with Schur complements

Author(s): Bernard, Etienne; Fathi, Max; Levitt, Antoine; Stoltz, Gabriel
Published in: Annales Henri Lebesgue, 2022, Page(s) Annales Henri Lebesgue, Volume 5 (2022), pp. 523-557
Publisher: Annales Henri Lebesgue
DOI: 10.48550/arxiv.2003.00726

Numerical algorithms for high-performance computational science

Author(s): Dongarra, Laura Grigori, Nicholas J. Higham
Published in: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Volume 378 Issue 2166 pp.20190066. ⟨10.1098/rsta.2019.0), 2020, ISSN 0000-0000
Publisher: The Royal Society Publishing
DOI: 10.1098/rsta.2019.0066

Guaranteed a posteriori bounds for eigenvalues and eigenvectors: multiplicities and clusters

Author(s): E. Cancès, G. Dusson, Y. Maday, B. Stamm, M. Vohralík
Published in: Mathematics of Computation, 2020, ISSN 0025-5718
Publisher: American Mathematical Society
DOI: 10.1090/mcom/3549

CP-TT: using TT-SVD to greedily construct a Canonical Polyadic tensor approximation

Author(s): Ehrlacher, Virginie; Fuente-Ruiz, Maria; Lombardi, Damiano
Published in: Molecules, 2022
Publisher: Molecules
DOI: 10.48550/arxiv.2011.09725

SoTT: greedy approximation of a tensor as a sum of Tensor Trains

Author(s): Virginie Ehrlacher; Maria Fuente Ruiz; Damiano Lombardi
Published in: SIAM Journal on Scientific Computing, Society for Industrial and Applied Mathematics, In press, 2021, Page(s) Vol. 44, Iss. 210.1137/20M1381472
Publisher: SIAM
DOI: 10.1137/20m1381472

A posteriori error estimation for the non-self consistent Kohn-Sham equations. 

Author(s): M. F. Herbst, A. Levitt, E. Cancès.
Published in: Faraday Discussions, 2020, ISSN 0000-0000
Publisher: Faraday Discussions
DOI: 10.1039/d0fd00048e

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

Author(s): Daniele Loco; Louis Lagardère; Olivier Adjoua; Jean-Philip Piquemal; Jean-Philip Piquemal; Jean-Philip Piquemal
Published in: "Accounts of Chemical Research, American Chemical Society, 2021, ⟨10.1021/acs.accounts.0c00662⟩", 2021
Publisher: ACS
DOI: 10.1021/acs.accounts.0c00662

Numerical quadrature in the Brillouin zone for periodic Schrödinger operators

Author(s): Eric Cancès, Virginie Ehrlacher, David Gontier, Antoine Levitt, Damiano Lombardi 
Published in: Springer Link, Numerische Mathematik volume 144, pages479–526(2020), 2020, ISSN 0000-0000
Publisher: Springer Link
DOI: 10.1007/s00211-019-01096-w

Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions.

Author(s): Tony Lelièvre, Gabriel Stoltz, Wei Zhang.
Published in: Chemical Communications. Issue 49, 2020, ISSN 0000-0000
Publisher: Chemical Communications
DOI: 10.1039/d0cc01938k

Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential

Author(s): C. Liu, J.-P. Piquemal, P. Ren.
Published in: Journal of Physical Chemistry Letters, American Chemical Society, 2019, ISSN 0000-0000
Publisher: ACS Publications
DOI: 10.1021/acs.jpclett.9b03489

Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory

Author(s): Michael F. Herbst; Antoine Levitt
Published in: Journal of Physics: Condensed Matter, 1361648X, 2020, ISSN 1361-648X
Publisher: IOP SCIENCE
DOI: 10.1088/1361-648x/abcbdb

Scaling limits for the generalized Langevin equation

Author(s): G. Pavliotis, G. Stoltz, U. Vaes
Published in: Springer Link, 00000000, 2020, ISSN 0000-0000
Publisher: Springer Link
DOI: 10.1007/s00332-020-09671-4

Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory

Author(s): Pier Paolo Poier; Théo Jaffrelot Inizan; Olivier Adjoua; Louis Lagardère; Jean-Philip Piquemal
Published in: Journal of Physical Chemistry Letters, American Chemical Society,, 2022, Page(s) pp.4381-4388
Publisher: ACS Publishing
DOI: 10.48550/arxiv.2203.15739

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Author(s): Rae A. Corrigan, Guowei Qi, Andrew C. Thiel, Jack R. Lynn, Brandon D. Walker, Thomas L. Casavant, Louis Lagardere, Jean-Philip Piquemal, Jay W. Ponder, Pengyu Ren, Michael J. Schnieders
Published in: Journal of Chemical Theory and Computation, 17/4, 2021, Page(s) 2323-2341, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c01286

Adaptive Hierarchical Subtensor Partitioning for Tensor Compression

Author(s): Virginie Ehrlacher, Laura Grigori, Damiano Lombardi, Hao Song
Published in: SIAM Journal on Scientific Computing, 43/1, 2021, Page(s) A139-A163, ISSN 1064-8275
Publisher: Society for Industrial and Applied Mathematics
DOI: 10.1137/19m128689x

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

Author(s): Sehr Naseem-Khan, Nohad Gresh, Alston J. Misquitta, Jean-Philip Piquemal
Published in: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c01337

Mathematical foundations for the Parallel Replica algorithm applied to the underdamped Langevin dynamics

Author(s): T. Lelièvre, M. Ramil and J. Reygner
Published in: MRS Communications, 2022, Page(s) Vol. 12, pp. 454–459
Publisher: Springer
DOI: 10.1557/s43579-022-00207-3

Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics

Author(s): M. S. Dupuy
Published in: Journal of Computational Physics, 00000000, 2021, ISSN 0000-0000
Publisher: ScienceDirect
DOI: 10.1016/j.jcp.2021.110510

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

Author(s): Théo Jaffrelot Inizan; Frédéric Célerse; Olivier Adjoua; Dina El Ahdab; Luc-Henri Jolly; Chengwen Liu; Pengyu Ren; Matthieu Montes; Nathalie Lagarde; Louis Lagardère; Pierre Monmarché; Jean-Philip Piquemal
Published in: J. Chem. Science Chem. Sci., 2021,12,, 20416539, 2021, Page(s) 4889-4907, ISSN 2041-6539
Publisher: Publishing
DOI: 10.26434/chemrxiv.13003166.v2

Velocity jump processes: an alternative to multi-time-step methods for faster and accurate molecular dynamics simulations.

Author(s): P. Monmarché, J. Weisman, L. Lagardère, J.-P. Piquemal.
Published in: AIP The Journal of Chemical Physics, 2020, ISSN 0000-0000
Publisher: AIP The Journal of Chemical Physics
DOI: 10.1063/5.0005060

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

Author(s): D. El Ahdab, L. Lagardère, T. Jaffrelot Inizan, F. Célerse, C. Liu, O. Adjoua, L.H. Jolly, N. Gresh, Z. Hobaika, P. Ren, R. G. Maroun,J.-P. Piquemal
Published in: The Journal of Physical Chemistry Letters, 2021, Page(s) 12, 26, 6218–6226, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.1c01460

Analysis of an Adaptive Biasing Force method based on self-interacting dynamics

Author(s): Michel Benaïm, Charles-Edouard Bréhier, Pierre Monmarché
Published in: Electronic Journal of Probability, Vol.25 • 2020, 2020, ISSN 0000-0000
Publisher: Electronic Journal of Probability
DOI: 10.1214/20-ejp490

Quantum-Chemistry based design of halobenzene derivatives with augmented affinities for the HIV-1 viral G4/C16 base-pair.

Author(s): P. El Darazi, L. El Khoury, K. El Hage, R. Maroun, Z. Hobaika, J.-P. Piquemal, N. Gresh.
Published in: Theoretical and Computational Chemistry, 2019, ISSN 0000-0000
Publisher: Theoretical and Computational Chemistry
DOI: 10.3389/fchem.2020.00440

Quantifying the error of the core-valence separation approximation.

Author(s): M. F. Herbst, T. Fransson.
Published in: The Journal of Chemical Physics, Volume 153, Issue 5 > 10.1063/5.0013538, 2020, ISSN 0000-0000
Publisher: The Journal of Chemical Physics
DOI: 10.1063/5.0013538

Chasing Collective Variables Using Autoencoders and Biased Trajectories

Author(s): Zineb Belkacemi; Paraskevi Gkeka; Tony Lelièvre; Gabriel Stoltz
Published in: "Journal of Chemical Theory and Computation, American Chemical Society, 2022, 18 (1), pp.59-78. ⟨10.1021/acs.jctc.1c00415⟩", 2022
Publisher: ACS Publishing
DOI: 10.1021/acs.jctc.1c00415

Constrained overdamped Langevin dynamics for symmetric multimarginal optimal transportation

Author(s): Alfonsi, Aur��lien; Coyaud, Rafa��l; Ehrlacher, Virginie
Published in: MAS Mathematical Models and Methods in Applied Sciences, 02182025, 2022, Page(s) Vol. 32, No. 03, pp. 403-455, ISSN 0218-2025
Publisher: World Scientific Publishing Co
DOI: 10.1142/s0218202522500105

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations.

Author(s): L. El Khoury, F. Célerse, Louis Lagardère, L.-.H Jolly, E. Derat, Z. Hobaika, R. Maroun, P. Ren, S. Bouaziz, N. Gresh, J.-P. Piquemal.
Published in: Journal of Chemical Theory and Computation, 2020, ISSN 0000-0000
Publisher: Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.9b01204

Some Formal Tools for Computer Arithmetic: Flocq and Gappa

Author(s): S. Boldo, G. Melquiond
Published in: IEEE 28th Symposium on Computer Arithmetic (ARITH), 2021, pp. 111-114, 2021, Page(s) pp. 111-114
Publisher: IEEE 28th Symposium on Computer Arithmetic (ARITH)
DOI: 10.1109/arith51176.2021.00031

Geometric ergodicity of the Bouncy Particle Sampler

Author(s): Alain Durmus, Arnaud Guillin, Pierre Monmarché
Published in: The Annals of Applied Probability, 30/5, 2020, ISSN 1050-5164
Publisher: Institute of Mathematical Statistics
DOI: 10.1214/19-aap1552

Insights into the ππ - ππ interaction driven non-covalent functionalization of carbon nanotubes of various diameters by conjugated fluorene and carbazole copolymers

Author(s): Robert Benda, Gaël Zucchi, Eric Cancès, Bérengère Lebental
Published in: AIP The Journal of Chemical Physics, Volume 152, Issue 6 > 10.1063/1.5133634, 2020, ISSN 0000-0000
Publisher: AIP The Journal of Chemical Physics
DOI: 10.1063/1.5133634

Bounding the Round-Off Error of the Upwind Scheme for Advection

Author(s): L. B. Salem-Knapp, S. Boldo, W. Weens
Published in: IEEE Transactions on Emerging Topics in Computing, 2022, Page(s) vol. 10, no. 3, pp. 1253-1262
Publisher: IEEE Transactions on Emerging Topics in Computing
DOI: 10.1109/tetc.2022.3191472

Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities

Author(s): L. El-Khoury, K. El Hage, J.-P. Piquemal, S. Fermandjian, R. Maroun, N. Gresh, Z. Hobaika.
Published in: PeerJ Physical Chemistry, PeerJ, 2019, 1, pp.e6., 2019, ISSN 0000-0000
Publisher: PeerJ Physical Chemistry
DOI: 10.7717/peerj-pchem.6

Multi-center decomposition of molecular densities: a mathematical perspective

Author(s): Robert Benda; Eric Cancès; Virginie Ehrlacher; Benjamin Stamm
Published in: J Chem Phys. 156(16):164107, 00000000, 2022, ISSN 0000-0000
Publisher: AIP
DOI: 10.48550/arxiv.2109.03304

NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient

Author(s): R. Laplaza, F. Peccati, R. Boto, C. Quan, A. Carbone, J.-P. Piquemal, Y. Maday, J. Contreras-Garcia
Published in: WIREs Computational Molecular Science, 00000000, 2020, ISSN 0000-0000
Publisher: WIREs Computational Molecular Science
DOI: 10.1002/wcms.1497

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

Author(s): Sehr Naseem-Khan; Louis Lagardère; Christophe Narth; G. Andrés Cisneros; Pengyu Ren; Nohad Gresh; Jean-Philip Piquemal
Published in: 18, 6, 3607–3621 Article associé dans chemistry news, 2022
Publisher: Chemistry News
DOI: 10.48550/arxiv.2201.00804

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

Author(s): Pier Paolo Poir; Louis Lagardère; Jean-Philip Piquemal
Published in: Journal of Chemical Theory and Computation, American Chemical Society,, 2022, Page(s) 8 (3), pp.1633-1645
Publisher: ACS Publishing
DOI: 10.1021/acs.jctc.1c01291

High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

Author(s): Théo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua, Dina El Ahdab, Luc-Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montes, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean-Philip Piquemal
Published in: Chemical Science, 12/13, 2021, Page(s) 4889-4907, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1sc00145k

The Adaptive Biasing Force algorithm with non-conservative forces and related topics

Author(s): Tony Lelièvre, Lise Maurin, Pierre Monmarché
Published in: ESAIM: M2AN, 2022, Page(s) Vol. 56, No. 2, pp. 529 - 564
Publisher: ESAIM: M2AN
DOI: 10.1051/m2an/2022010

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

Author(s): Krystel El Hage; Giovanni Ribaudo; Louis Lagardère; Alberto Ongaro; Philippe H. Kahn; Luc Demange; Jean-Philip Piquemal; Giuseppe Zagotto; Nohad Gresh
Published in: "Journal of Chemical Information and Modeling, American Chemical Society, 2022, ⟨10.1021/acs.jcim.2c00337⟩", 2022
Publisher: JCIM
DOI: 10.1021/acs.jcim.2c00337

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

Author(s): Christophe Gourlaouen; Jean-Philip Piquemal
Published in: "Molecules, MDPI, 2022, 27 (1), pp.27. ⟨10.3390/molecules27010027⟩", 2022
Publisher: Molecules, 2022, 27(1), 27
DOI: 10.3390/molecules27010027

Convergence of the likelihood ratio method for linear response of non-equilibrium stationary states

Author(s): Ting Wang, Gabriel Stoltz, Petr Plechac
Published in: ESAIM: Mathematical Modelling and Numerical Analysis (ESAIM: M2AN), Volume 55, 2021, 2021, Page(s) S593 - S623, ISSN 0000-0000
Publisher: edp sciences
DOI: 10.1051/m2an/2020050

Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom

Author(s): Karno Schwinn; Felipe Zapata; Antoine Levitt; Éric Cancès; Eleonora Luppi; Julien Toulouse
Published in: J. Chem. Phys. 156, 224106, 10897690, 2022, ISSN 1089-7690
Publisher: AIP
DOI: 10.1063/5.0091073

Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations

Author(s): M. Chupin, M. S. Dupuy, G. Legendre, E. Séré
Published in: ESAIM: M2AN, 28047214, 2021, Page(s) 2785-2825, ISSN 2804-7214
Publisher: EDP Sciences
DOI: 10.1051/m2an/2021069

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

Author(s): Frédéric Célerse; Théo Jaffrelot Inizan; Louis Lagardère; Olivier Adjoua; Pierre Monmarché; Yinglong Miao; Etienne Derat; Jean-Philip Piquemal
Published in: Journal of Chemical Theory and Computation, American Chemical Society,, 2022, Page(s) 18 (2), pp.968-977
Publisher: ACS Publishing
DOI: 10.1021/acs.jctc.1c01024

A New Way for Probing Bond Strength

Author(s): J. Klein, H. Khartabil, J.C. Boisson, J. Contreras-Garcia, J.-P. Piquemal, E. Henon.
Published in: Journal of Physical Chemistry A, American Chemical Society, 124 (9), pp.1850-1860, 2020, ISSN 0000-0000
Publisher: Journal of Physical Chemistry A, American Chemical Society
DOI: 10.1021/acs.jpca.9b09845

A Coq Formalization of Lebesgue Integration of Nonnegative Functions

Author(s): Sylvie Boldo; François Clément; François Clément; Florian Faissole; Vincent Martin; Micaela Mayero
Published in: "Journal of Automated Reasoning, Springer Verlag, In press, ⟨10.1007/s10817-021-09612-0⟩", 2022, Page(s) 66, 175–213
Publisher: Journal of Automated Reasoning
DOI: 10.48550/arxiv.2104.05256

Quasi-stationary distribution for the Langevin process in cylindrical domains, part I: existence, uniqueness and long-time convergence

Author(s): Tony Lelièvre, Mouad Ramil, Julien Reygner
Published in: Stochastic Processes and their Applications., 2022, Page(s) Volume 144, Pages 173-201
Publisher: ScienceDirect
DOI: 10.1016/j.spa.2021.11.005