المؤلفون: Mauger, Nastasia, Plé, Thomas, Lagardère, Louis, Bonella, Sara, Mangaud, Etienne, Piquemal, Jean-Philip, Huppert, Simon

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut des Nanosciences de Paris (INSP), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Parisien de Chimie Physique et Théorique (IP2CT), Ecole Polytechnique Fédérale de Lausanne (EPFL), Institut universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Oxydes en basses dimensions (INSP-E9), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), European Project: 810367,EMC2(2019)

المصدر: ISSN: 1948-7185.

مصطلحات موضوعية: quantum nuclear effects, molecular dynamics, water, water simulation, force field, path integrals, quantum thermal bath, molecular simulation, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: info:eu-repo/semantics/altIdentifier/arxiv/2102.00289; info:eu-repo/grantAgreement//810367/EU/Extreme-Scale Mathematically-based Computational Chemistry/EMC2; hal-03132347; https://hal.science/hal-03132347; https://hal.science/hal-03132347/document; https://hal.science/hal-03132347/file/2102.00289; ARXIV: 2102.00289

الاتاحة: https://hal.science/hal-03132347
https://hal.science/hal-03132347/document
https://hal.science/hal-03132347/file/2102.00289
https://doi.org/10.1021/acs.jpclett.1c01722

المؤلفون: Moison, Hugo

المساهمون: Géosciences Environnement Toulouse (GET), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire Midi-Pyrénées (OMP), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales Toulouse (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France-Institut de Recherche pour le Développement (IRD)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales Toulouse (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France-Centre National de la Recherche Scientifique (CNRS), Université de Toulouse, Merlin Méheut-Le Quéau, Magali Benoit

المصدر: https://theses.hal.science/tel-04797485 ; Sciences de la Terre. Université de Toulouse, 2024. Français. ⟨NNT : 2024TLSES021⟩.

مصطلحات موضوعية: Molecular dynamics, Quantum nuclear effects, Isotopic fractionation, Dynamique moléculaire, Effets quantiques nucléaires, Fractionnement isotopique, [SDU.STU]Sciences of the Universe [physics]/Earth Sciences

Relation: NNT: 2024TLSES021

الاتاحة: https://theses.hal.science/tel-04797485
https://theses.hal.science/tel-04797485v1/document
https://theses.hal.science/tel-04797485v1/file/2024TLSES021.pdf

المؤلفون: Plé, Thomas, Mauger, Nastasia, Adjoua, Olivier, Inizan, Théo Jaffrelot, Lagardère, Louis, Huppert, Simon, Piquemal, Jean-Philip

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Parisien de Chimie Physique et Théorique (IP2CT), Institut des Nanosciences de Paris (INSP), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Oxydes en basses dimensions (INSP-E9), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Sorbonne Université (SU), Biomedical Engineering Austin, University of Texas at Austin Austin, European Project: 810367,EMC2(2019)

المصدر: ISSN: 1549-9618.

مصطلحات موضوعية: Quantum nuclear effects, Molecular dynamics MD, Molecular dynamics MD simulation, Force field, Neural network NN, ring polymer molecular dynamics, RPMD, machine learning, quantum thermal bath, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: info:eu-repo/semantics/altIdentifier/arxiv/2212.03137; info:eu-repo/grantAgreement//810367/EU/Extreme-Scale Mathematically-based Computational Chemistry/EMC2; hal-03887583; https://hal.science/hal-03887583; ARXIV: 2212.03137

الاتاحة: https://hal.science/hal-03887583
https://doi.org/10.1021/acs.jctc.2c01233

المؤلفون: Sempere Llagostera, Santiago, Serra Tort, Ana María, Boronat Medico, Jordi, Cazorla Silva, Claudio

المساهمون: Universitat Politècnica de Catalunya. Departament d'Enginyeria Civil i Ambiental, Universitat Politècnica de Catalunya. Departament de Física, Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

مصطلحات موضوعية: Àrees temàtiques de la UPC::Enginyeria química::Química física::Estructura molecular, Solid rare gases, dislocations, rare-gas solids, molecular dynamics, quantum nuclear effects, Gasos rars

وصف الملف: 19 p.

Relation: http://www.mdpi.com/2073-4352/8/2/64; Sempere, S., Serra, A., Boronat, J., Cazorla, C. Dislocation structure and mobility in hcp rare-gas solids: quantum versus classical. "Crystals", 1 Febrer 2018, vol. 8, núm. 2, p. 1-19.; https://www.researchgate.net/publication/322786180_Dislocation_Structure_and_Mobility_in_Hcp_Rare-Gas_Solids_Quantum_versus_Classical; http://hdl.handle.net/2117/116361

الاتاحة: https://www.researchgate.net/publication/322786180_Dislocation_Structure_and_Mobility_in_Hcp_Rare-Gas_Solids_Quantum_versus_Classical
http://hdl.handle.net/2117/116361
https://doi.org/10.3390/cryst8020064

المؤلفون: Nastasia Mauger, Thomas Plé, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Parisien de Chimie Physique et Théorique (IP2CT), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut des Nanosciences de Paris (INSP), European Project: 810367,EMC2(2019)

المصدر: Journal of Physical Chemistry B
Journal of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04454⟩

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Polarizable force field, Static Electricity, FOS: Physical sciences, Water, ad-QTB, Molecular Dynamics Simulation, molecular dynamics, Surfaces, Coatings and Films, water model, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, AMOEBA polarizable force field, QTB, Adaptative quantum thermal bath, Physics - Chemical Physics, Materials Chemistry, Thermodynamics, Physical and Theoretical Chemistry, Amoeba, Ring polymers, Quantum nuclear effects

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::989977a9c57ba3498377313029468b15
https://pubmed.ncbi.nlm.nih.gov/36270033

المؤلفون: Mauger, Nastasia, Plé, Thomas, Lagardère, Louis, Huppert, Simon, Piquemal, Jean-Philip

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Parisien de Chimie Physique et Théorique (IP2CT), Institut des Nanosciences de Paris (INSP), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), European Project: 810367,EMC2(2019)

المصدر: ISSN: 1520-6106.

مصطلحات موضوعية: AMOEBA polarizable force field, Quantum nuclear effects, Ring polymers, QTB, ad-QTB, Adaptative quantum thermal bath, Polarizable force field, molecular dynamics, water model, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: info:eu-repo/semantics/altIdentifier/arxiv/2206.13430; info:eu-repo/grantAgreement//810367/EU/Extreme-Scale Mathematically-based Computational Chemistry/EMC2; hal-03706599; https://hal.science/hal-03706599; ARXIV: 2206.13430

الاتاحة: https://hal.science/hal-03706599
https://doi.org/10.1021/acs.jpcb.2c04454

المؤلفون: Thomas Plé, Nastasia Mauger, Olivier Adjoua, Théo Jaffrelot Inizan, Louis Lagardère, Simon Huppert, Jean-Philip Piquemal

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Parisien de Chimie Physique et Théorique (IP2CT), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut des Nanosciences de Paris (INSP), Oxydes en basses dimensions (INSP-E9), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Sorbonne Université (SU), Biomedical Engineering [Austin], University of Texas at Austin [Austin], European Project: 810367,EMC2(2019)

المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2023, ⟨10.1021/acs.jctc.2c01233⟩

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Molecular dynamics MD simulation, Molecular dynamics MD, RPMD, FOS: Physical sciences, Computational Physics (physics.comp-ph), Computer Science Applications, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, ring polymer molecular dynamics, machine learning, Physics - Chemical Physics, Force field, quantum thermal bath, Physical and Theoretical Chemistry, Physics - Computational Physics, Quantum nuclear effects, Neural network NN

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ab761d06976e5b1f44ee4c592521672

المؤلفون: Davidson, ER, Klimeš, J, Alfè, D, Michaelides, A

المصدر: ACS Nano , 8 (10) 9905 - 9913. (2014)

مصطلحات موضوعية: density functional theory, path integral molecular dynamics, quantum nuclear effects, van der Waals forces

وصف الملف: application/pdf

Relation: https://discovery.ucl.ac.uk/id/eprint/1462175/1/Davidson_H_graphene_Sept_2014_UNMARKED.pdf; https://discovery.ucl.ac.uk/id/eprint/1462175/

الاتاحة: https://discovery.ucl.ac.uk/id/eprint/1462175/1/Davidson_H_graphene_Sept_2014_UNMARKED.pdf
https://discovery.ucl.ac.uk/id/eprint/1462175/

المؤلفون: Sara Bonella, Simon Huppert, Etienne Mangaud, Jean-Philip Piquemal, Louis Lagardère, Thomas Plé, Nastasia Mauger

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut des Nanosciences de Paris (INSP), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Parisien de Chimie Physique et Théorique (IP2CT), Ecole Polytechnique Fédérale de Lausanne (EPFL), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Oxydes en basses dimensions (INSP-E9), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), European Project: 810367,EMC2(2019)

المصدر: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2021, ⟨10.1021/acs.jpclett.1c01722⟩
Journal of Physical Chemistry Letters, American Chemical Society, 2021, ⟨10.1021/acs.jpclett.1c01722⟩

مصطلحات موضوعية: water, Degrees of freedom (physics and chemistry), FOS: Physical sciences, 01 natural sciences, 7. Clean energy, Force field (chemistry), molecular simulation, law.invention, Molecular dynamics, water simulation, law, Quantum mechanics, Physics - Chemical Physics, 0103 physical sciences, General Materials Science, Physical and Theoretical Chemistry, quantum thermal bath, 010306 general physics, Quantum, Physics, path integrals, Chemical Physics (physics.chem-ph), density, statistical-mechanics, 010304 chemical physics, accuracy, force field, Observable, Statistical mechanics, Computational Physics (physics.comp-ph), Thermostat, time-correlation-functions, quantum nuclear effects, molecular dynamics, proton-transfer, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, integral molecular-dynamics, Path integral formulation, network, systems, simulations, Physics - Computational Physics, energy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::85dd6ac894889f15412a9d01539f1ae4
http://arxiv.org/abs/2102.00289

المؤلفون: Antonino Marco Saitta, Sandro Sorella, Rodolphe Vuilleumier, Félix Mouhat, Michele Casula

المساهمون: Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) (PASTEUR), Université Pierre et Marie Curie - Paris 6 (UPMC)-Département de Chimie - ENS Paris, École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Scuola Internazionale Superiore di Studi Avanzati / International School for Advanced Studies (SISSA / ISAS), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Centre National de la Recherche Scientifique (CNRS), École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris)

المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2017, 13 (6), pp.2400-2417. ⟨10.1021/acs.jctc.7b00017⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (6), pp.2400-2417. ⟨10.1021/acs.jctc.7b00017⟩

مصطلحات موضوعية: Quantum Monte Carlo, FOS: Physical sciences, Kinetic term, 01 natural sciences, Settore FIS/03 - Fisica della Materia, [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], Physics - Chemical Physics, 0103 physical sciences, Path integral molecular dynamics, Nuclear force, Statistical physics, Physical and Theoretical Chemistry, 010306 general physics, Langevin dynamics, Quantum, Quantum fluctuation, Chemical Physics (physics.chem-ph), Physics, Condensed Matter - Materials Science, Quantum Physics, 010304 chemical physics, Materials Science (cond-mat.mtrl-sci), quantum nuclear effects, molecular dynamics, Computer Science Applications, Path integral formulation, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Quantum Physics (quant-ph)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac74330658201d2406693691bce9e4fb
https://doi.org/10.1021/acs.jctc.7b00017

المؤلفون: Anna Serra, Santiago Sempere, Claudio Cazorla, Jordi Boronat

المساهمون: Universitat Politècnica de Catalunya. Departament d'Enginyeria Civil i Ambiental, Universitat Politècnica de Catalunya. Departament de Física, Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

المصدر: Crystals, Vol 8, Iss 2, p 64 (2018)
Crystals; Volume 8; Issue 2; Pages: 64
Recercat. Dipósit de la Recerca de Catalunya
instname
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)

مصطلحات موضوعية: Materials science, General Chemical Engineering, Solid rare gases, chemistry.chemical_element, 02 engineering and technology, 01 natural sciences, Inorganic Chemistry, Crystal, Molecular dynamics, Condensed Matter::Materials Science, Enginyeria química::Química física::Estructura molecular [Àrees temàtiques de la UPC], Metastability, 0103 physical sciences, Shear stress, dislocations, rare-gas solids, molecular dynamics, quantum nuclear effects, Physics::Atomic and Molecular Clusters, lcsh:QD901-999, General Materials Science, 010306 general physics, Helium, Condensed matter physics, Gasos rars, 021001 nanoscience & nanotechnology, Condensed Matter Physics, chemistry, Peierls stress, lcsh:Crystallography, Dislocation, 0210 nano-technology, Stacking fault

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf3d96388d10952d92e420374ab50779
http://www.mdpi.com/2073-4352/8/2/64

المؤلفون: Veit, M

مصطلحات موضوعية: methane, quantum nuclear effects, machine learning

وصف الملف: QUIP (https://github.com/libAtoms/QUIP), LAMMPS (http://lammps.sandia.gov), and i-PI (http://ipi-code.org) are required. See README files for usage instructions.; application/zip

Relation: https://www.repository.cam.ac.uk/handle/1810/279000

الاتاحة: https://doi.org/10.17863/CAM.26364
https://www.repository.cam.ac.uk/handle/1810/279000

المؤلفون: González Medina, Ronald

المساهمون: Reyes Velasco, Andrés

المصدر: Repositorio UN
Universidad Nacional de Colombia
instacron:Universidad Nacional de Colombia

مصطلحات موضوعية: 54 Química y ciencias afines / Chemistry, Aproximación de Born Oppenheimer (ABO), Hartree fock (HF), Lowdin, Quantum nuclear effects (QNE), Orbitales Moleculares de Fragmenós (OMF), Fortran 90, Química cuántica, Efectos Cuánticos Nucleares (ECN), Positrons, Positrones, 62 Ingeniería y operaciones afines / Engineering, 53 Física / Physics, Fragment molecular orbital (FMO), Quantum chemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::7854b9f95dbc270750d2ddfa3c55cf51
https://repositorio.unal.edu.co/handle/unal/51873

المؤلفون: Universitat Politècnica de Catalunya. Departament d'Enginyeria Civil i Ambiental, Universitat Politècnica de Catalunya. Departament de Física, Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity, Sempere Llagostera, Santiago, Serra Tort, Ana María, Boronat Medico, Jordi, Cazorla Silva, Claudio

مصطلحات الفهرس: Àrees temàtiques de la UPC::Enginyeria química::Química física::Estructura molecular, Solid rare gases, dislocations, rare-gas solids, molecular dynamics, quantum nuclear effects, Gasos rars, Article

URL: https://www.researchgate.net/publication/322786180_Dislocation_Structure_and_Mobility_in_Hcp_Rare-Gas_Solids_Quantum_versus_Classical
http://hdl.handle.net/2117/116361
http://www.mdpi.com/2073-4352/8/2/64
http://www.mdpi.com/2073-4352/8/2/64