المؤلفون: Tien V. Pham

المصدر: Physchem, Vol 4, Iss 2, Pp 146-156 (2024)

مصطلحات موضوعية: 4-methyl aniline, hydroxyl radical, mechanism, kinetics, potential energy surface, Physical and theoretical chemistry, QD450-801

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2673-7167/4/2/11; https://doaj.org/toc/2673-7167

URL الوصول: https://doaj.org/article/4cb13056e435427f91430ac1d623531e

المؤلفون: Jack B. Suggs, Joshua J. Melko

المصدر: Molecules, Vol 30, Iss 2, p 268 (2025)

مصطلحات موضوعية: water structures, kinetic rates, esters, thioesters, potential energy surface, cleavage reactions, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/30/2/268; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/9c33d53c73524e15b79c678d57a63f83

المؤلفون: José Daniel Sierra Murillo

المصدر: Atoms, Vol 13, Iss 1, p 5 (2025)

مصطلحات موضوعية: OH + D2, gas phase reaction, Wu–Schatz–Lendvay–Fang–Harding potential energy surface, Quasi–Classical Trajectory, Vibrational and Rotational Gaussian Binning selections, chemical laser, Nuclear and particle physics. Atomic energy. Radioactivity, QC770-798

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2218-2004/13/1/5; https://doaj.org/toc/2218-2004

URL الوصول: https://doaj.org/article/fb92392c38de4548887e55aa6c7f71d1

المؤلفون: Sugata Goswami, Silvan Käser, Raymond J. Bemish, Markus Meuwly

المصدر: Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100033- (2024)

مصطلحات موضوعية: Neural Network, Machine Learning, Potential energy surface, Noise, Multi reference calculations, Chemistry, QD1-999, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2949747723000337; https://doaj.org/toc/2949-7477

URL الوصول: https://doaj.org/article/fb179b99a67144dc983db1ab4a139b44

المؤلفون: Apurba Nandi, Péter R. Nagy

المصدر: Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100036- (2024)

مصطلحات موضوعية: Delta machine learning, Potential energy surface, Quantum dynamics, Tunneling splitting, Gold standard quantum chemistry, Reduced-cost CCSD(T), Chemistry, QD1-999, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2949747723000362; https://doaj.org/toc/2949-7477

URL الوصول: https://doaj.org/article/306e26ff9b644f2c93b418e7cae8b173

المؤلفون: Jun Chen, Tan Jin, Zhe-Ning Chen, Chong Liu, Wei Zhuang

المصدر: Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100046- (2024)

مصطلحات موضوعية: Adsorption kinetics, Potential energy surface, Water, Graphene, Potential of mean force, Chemistry, QD1-999, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2949747724000046; https://doaj.org/toc/2949-7477

URL الوصول: https://doaj.org/article/d3d04deb4a51434ca2d05f7360f772f1

المؤلفون: Albertani, Fabio

المساهمون: Thom, Alexander

مصطلحات موضوعية: electronic structure, Gaussian processes, machine learning, potential energy surface

URL الوصول: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.876480

المؤلفون: Shires, Benjamin

المساهمون: Pickard, Christopher

مصطلحات موضوعية: Crystal Structure Prediction, Dimensionality reduction, Manifold Learning, Potential Energy Surface, Random Structure Searching, Visualisation

URL الوصول: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.876558

المؤلفون: Siwen Liu, Huiying Cheng, Furong Cao, Jingchang Sun, Zijiang Yang

المصدر: Molecules, Vol 29, Iss 20, p 4871 (2024)

مصطلحات موضوعية: potential energy surface, ab initio calculations, neural network, quantum dynamics, time-dependent wave method, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/29/20/4871; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/4377a2114454404293b08d13ffd7a67d

المؤلفون: Chong Xu, Zhenxuan Wei, Huayu Hu, Xixi Hu, Daiqian Xie

المصدر: Molecules, Vol 29, Iss 20, p 4933 (2024)

مصطلحات موضوعية: recombination mechanism, potential energy surface, three-body collision, excited states, rate coefficient, quasi-classical trajectory, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/29/20/4933; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/e81d3d34ddbe44efadc695e97c4fa2ff

المؤلفون: Baboukani, Behnoosh Sattari, Nalam, Prathima C, Komvopoulos, Kyriakos

مصطلحات موضوعية: Engineering, Materials Engineering, Affordable and Clean Energy, friction, graphene, layered-structure materials, lubricant additives, MXenes, potential energy surface, van der Waals interactions, Mechanical Engineering, Interdisciplinary Engineering, Mechanical engineering

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/5tj928fh

المؤلفون: Ceperley, David, M, Jensen, Scott, Yang, Yubo, Niu, Hongwei, Pierleoni, Carlo, Holzmann, Markus

المساهمون: University of Illinois at Urbana-Champaign Urbana (UIUC), University of Illinois System, Flatiron Institute, Simons Foundation, University of L'Aquila Italy (UNIVAQ), Laboratoire de physique et modélisation des milieux condensés (LPM2C), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)

المصدر: ISSN: 2516-1075 ; Electronic Structure ; https://hal.science/hal-04729039 ; Electronic Structure, 2024, 6 (1), pp.015011. ⟨10.1088/2516-1075/ad2eb0⟩.

مصطلحات موضوعية: quantum Monte Carlo potential energy surface machine learning, quantum Monte Carlo, potential energy surface, machine learning, [PHYS]Physics [physics]

الاتاحة: https://hal.science/hal-04729039
https://hal.science/hal-04729039v1/document
https://hal.science/hal-04729039v1/file/281.pdf
https://doi.org/10.1088/2516-1075/ad2eb0

المؤلفون: Jagtap, Koustubh, Zinjurate, Kiran, Ligade, Rahul, Bhondwe, Rahul¹

المصدر: 16(3):216-220

المؤلفون: Zijiang Yang, Furong Cao, Huiying Cheng, Siwen Liu, Jingchang Sun

المصدر: Molecules, Vol 29, Iss 14, p 3436 (2024)

مصطلحات موضوعية: potential energy surface, quantum dynamics, ab initio, neural network, time-dependent wave packet, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/29/14/3436; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/3269998f3e7e49cba6d61dd9f1dcafee

المؤلفون: Schwarz, Fabian, Barthel, Senja, Mace, Amber

المصدر: Schwarz , F , Barthel , S & Mace , A 2024 , ' Understanding Mobile Particles in Solid-State Materials: From the Perspective of Potential Energy Surfaces ' , Chemistry of Materials , vol. 36 , no. 23 , pp. 11359-11376 . https://doi.org/10.1021/acs.chemmater.4c01822

مصطلحات موضوعية: energy materials, molecular simulation, potential energy surface, topology and chemistry, dynamics, mass transport, /dk/atira/pure/keywords/vu_research_profiles/science_for_sustainability, name=Science for Sustainability, /dk/atira/pure/sustainabledevelopmentgoals/affordable_and_clean_energy, name=SDG 7 - Affordable and Clean Energy

الاتاحة: https://research.vu.nl/en/publications/0bef0155-b98d-4418-8f38-761e58041e7d
https://doi.org/10.1021/acs.chemmater.4c01822
https://hdl.handle.net/1871.1/0bef0155-b98d-4418-8f38-761e58041e7d

المؤلفون: Xuyang Guo, Jun Dai, Roman V Krems

المصدر: Machine Learning: Science and Technology, Vol 5, Iss 3, p 035081 (2024)

مصطلحات موضوعية: quantum machine learning, quantum kernel methods, Gaussian process regression, potential energy surface fitting, quantum dynamics, machine learning, Computer engineering. Computer hardware, TK7885-7895, Electronic computers. Computer science, QA75.5-76.95

Relation: https://doi.org/10.1088/2632-2153/ad7cc1; https://doaj.org/toc/2632-2153; https://doaj.org/article/e48ccf428aee4c598aacb148ed477dfe

الاتاحة: https://doi.org/10.1088/2632-2153/ad7cc1
https://doaj.org/article/e48ccf428aee4c598aacb148ed477dfe

المؤلفون: Gunde, M., Jay, A., Poberžnik, M., Salles, N., Richard, N., Landa, G., Mousseau, N., Martin-Samos, L., Hemeryck, A.

المساهمون: Institut Ruđer Bošković (IRB), Équipe Modélisation Multi-niveaux des Matériaux (LAAS-M3), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), Jozef Stefan Institute Ljubljana (IJS), CNR Istituto Officina dei Materiali (IOM), National Research Council of Italy, CEA/DAM Arpajon (CEA/DAM), Direction des Applications Militaires (DAM), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Université de Montréal (UdeM), NSERC through a Discovery Grant

المصدر: ISSN: 0021-9606.

مصطلحات موضوعية: Saddle Points, Potential energy surface exploration, Convex Domain, activation relaxation technique, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]

Relation: hal-04671363; https://hal.science/hal-04671363; https://hal.science/hal-04671363/document; https://hal.science/hal-04671363/file/source_HAL.pdf

الاتاحة: https://hal.science/hal-04671363
https://hal.science/hal-04671363/document
https://hal.science/hal-04671363/file/source_HAL.pdf
https://doi.org/10.1063/5.0210097

المؤلفون: Demes, Sándor, Bop, Cheikh, Tidiane, Ben Khalifa, Malek, Lique, François

المساهمون: Institut de Physique de Rennes (IPR), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), We acknowledge financial support from the European Research Council (Consolidator Grant COLLEXISM, Grant Agreement No. 811363) and the Programme National ‘Physique et Chimie du Milieu Interstellaire’ PCMI) of CNRS/INSU with INC/INP cofunded by CEA and CNES. We wish to acknowledge the support from the CEA/GENCI for awarding us access to the TGCC/IRENE supercomputer within the A0110413001 project. This article is based upon collaborations supported by the COST Actions CA18212–Molecular Dynamics in the GAS phase (MD-GAS) and CA21101–Confined Molecular Systems: From a New Generation of Materials to the Stars (COSY), supported by COST (European Cooperation in Science and Technology). F.L. acknowledges the Institut Universitaire de France., European Project: ERC grant no. 811363,ERC COLLEXISM

المصدر: ISSN: 1463-9076.

مصطلحات موضوعية: Potential energy surface, Molecular scattering, Astrochemistry, Molecular processes and data, Quantum dynamics, Physical chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS]Physics [physics]/Physics [physics], [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus], [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]

Relation: info:eu-repo/grantAgreement//ERC grant no. 811363/EU/European Research Council Consolidator Grant COLLEXISM, Grant Agreement No. 811363/ERC COLLEXISM; hal-04589624; https://hal.science/hal-04589624; https://hal.science/hal-04589624/document; https://hal.science/hal-04589624/file/PCCP_C5H6-He_v5-final_ArXiv.pdf

الاتاحة: https://hal.science/hal-04589624
https://hal.science/hal-04589624/document
https://hal.science/hal-04589624/file/PCCP_C5H6-He_v5-final_ArXiv.pdf
https://doi.org/10.1039/D4CP01380H

المؤلفون: Carles Martí, Christian Devereux, Habib N. Najm, Judit Zádor

مصطلحات موضوعية: Biophysics, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, transition state theory, molecular weight growth, zero point energy, potential energy surface, overall rate coefficients, 5 , compute rate coefficients, rate coefficients, electronic energy, various stages, pes explored, neural network, necessary calculations, learned potentials, kinetics calculations, interstellar media, entropic contributions, chemical landscape, benchmarked exhaustively, barrier heights

Relation: https://figshare.com/articles/journal_contribution/Evaluation_of_Rate_Coefficients_in_the_Gas_Phase_Using_Machine-Learned_Potentials/25329035

الاتاحة: https://doi.org/10.1021/acs.jpca.3c07872.s001
https://figshare.com/articles/journal_contribution/Evaluation_of_Rate_Coefficients_in_the_Gas_Phase_Using_Machine-Learned_Potentials/25329035

المؤلفون: Peerapat Wangchingchai, Momiji Karino, Katsuyoshi Yamasaki, Hiroshi Kohguchi

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Immunology, Plant Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, velocity map imaging, specific energy releases, potential energy surface, n – h, longer photolysis wavelengths, enhanced multiphoton ionization, ammonia photodissociation model, zero product yield, photolysis , h atom product, 3 , state counterproduct channel, dissociation pathway via, secondary amines via, vibrationally excited ch, dissociation pathway, secondary amines, ultraviolet photodissociation, tertiary amines, unimodal distribution, results suggest, resolved detection

Relation: https://figshare.com/articles/journal_contribution/N_H_and_N_C_Bond_Dissociation_Pathways_in_Ultraviolet_Photodissociation_of_Dimethylamine/25345260

الاتاحة: https://doi.org/10.1021/acs.jpca.4c00001.s001
https://figshare.com/articles/journal_contribution/N_H_and_N_C_Bond_Dissociation_Pathways_in_Ultraviolet_Photodissociation_of_Dimethylamine/25345260