المؤلفون: Anatoly S. Arkhipin, Alexander Pisch, Irina A. Uspenskaya, Noël Jakse

المصدر: Ceramics, Vol 7, Iss 3, Pp 1187-1203 (2024)

مصطلحات موضوعية: classical molecular dynamics, ab initio molecular dynamics, liquid MgO, structure, thermodynamics, Technology, Chemical technology, TP1-1185

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2571-6131/7/3/78; https://doaj.org/toc/2571-6131

URL الوصول: https://doaj.org/article/f6d2a757f93d470fbf889f5cd84e6fa1

المؤلفون: Alireza Nakhaei, Heidar Raissi, Farzaneh Farzad

المصدر: Applied Water Science, Vol 14, Iss 8, Pp 1-12 (2024)

مصطلحات موضوعية: Covalent organic framework, COFs adsorbent, Removal of dye, Classical molecular dynamics simulation, Water supply for domestic and industrial purposes, TD201-500

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2190-5487; https://doaj.org/toc/2190-5495

URL الوصول: https://doaj.org/article/d0ac74e3dc7841f1bad3379f964cddca

المؤلفون: Alex K. Chew, Matthew Sender, Zachary Kaplan, Anand Chandrasekaran, Jackson Chief Elk, Andrea R. Browning, H. Shaun Kwak, Mathew D. Halls, Mohammad Atif Faiz Afzal

المصدر: Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-14 (2024)

مصطلحات موضوعية: Classical molecular dynamics simulations, Organic molecules, Physical properties, Viscosity, Quantitative structure–property relationships, Machine learning, Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/d431eabc630d4e9b849181689578969e

المؤلفون: Aishwaryo Ghosh, Amitava Moitra, Tanusri Saha-Dasgupta

المصدر: JPhys Materials, Vol 8, Iss 2, p 025001 (2025)

مصطلحات موضوعية: machine learning, classical molecular dynamics, elasticity, Materials of engineering and construction. Mechanics of materials, TA401-492, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2515-7639

URL الوصول: https://doaj.org/article/aa551617f15a46cbbda0a06dbe8bdba3

المؤلفون: Alexander Landa, Per Söderlind, John Roehling, Joseph T. McKeown

المصدر: Applied Sciences, Vol 15, Iss 2, p 896 (2025)

مصطلحات موضوعية: uranium, specific heat, classical molecular dynamics, LAMMPS, first principles, density functional theory, Technology, Engineering (General). Civil engineering (General), TA1-2040, Biology (General), QH301-705.5, Physics, QC1-999, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2076-3417/15/2/896; https://doaj.org/toc/2076-3417

URL الوصول: https://doaj.org/article/23aa44224f1d4fd1a7657d21d6865fce

المؤلفون: Santonen, Mikael, Lahti, Antti, Jahanshah Rad, Zahra, Miettinen, Mikko, Ebrahimzadeh, Masoud, Lehtiö, Juha-Pekka, Laukkanen, Pekka, Punkkinen, Marko, Paturi, Petriina, Kokko, Kalevi, Kuronen, Antti, Li, Wei, 1984, Vitos, Levente, Parkkinen, Katja, Eklund, Markus

المصدر: Modelling and Simulation in Materials Science and Engineering. 32(6)

مصطلحات موضوعية: polycrystalline silicon, deposition, computational materials physics, classical molecular dynamics

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-536536
https://doi.org/10.1088/1361-651X/ad5dd2
https://uu.diva-portal.org/smash/get/diva2:1891281/FULLTEXT01.pdf

المؤلفون: Alex K Chew, Mohammad Atif Faiz Afzal, Anand Chandrasekaran, Jan Henk Kamps, Vaidya Ramakrishnan

المصدر: Machine Learning: Science and Technology, Vol 5, Iss 4, p 045031 (2024)

مصطلحات موضوعية: polymers, polycarbonates, quantitative structure-property relationships, machine learning, r-group enumeration, classical molecular dynamics simulations, Computer engineering. Computer hardware, TK7885-7895, Electronic computers. Computer science, QA75.5-76.95

Relation: https://doi.org/10.1088/2632-2153/ad88d7; https://doaj.org/toc/2632-2153; https://doaj.org/article/2ae756495d864347995f67b5dc5f5e5e

الاتاحة: https://doi.org/10.1088/2632-2153/ad88d7
https://doaj.org/article/2ae756495d864347995f67b5dc5f5e5e

المؤلفون: Seyed Hossein Shahcheraghi, Seyed Hadi Shahcheraghi, Marzieh Lotfi, Malihe Lotfi, Seyed Hossein Khaleghinejad, Zara Tambuwala, Vijay Mishra, Yachana Mishra, Ángel Serrano-Aroca, Alaa A. A. Aljabali, Mohamed El-Tanani, Gowhar A. Naikoo, Sai Raghuveer Chava, Nitin B Charbe, Shivani Bharti, Saravana Kumar Jaganathan, Rohit Goyal, Poonam Negi, Murtaza Tambuwala, Oladipo Folorunso

مصطلحات موضوعية: A100 - Pre-clinical medicine, A300 - Clinical medicine, nanparticles, micelles, classical molecular dynamics simulations, Ab Initio calculations, forcefield parameters

Relation: 10779/lincoln.25197248.v1; https://figshare.com/articles/journal_contribution/Photonic_nanoparticles_emerging_theranostics_in_cancer_treatment/25197248

الاتاحة: https://figshare.com/articles/journal_contribution/Photonic_nanoparticles_emerging_theranostics_in_cancer_treatment/25197248

المؤلفون: Takahiro Ohkubo, Atsunobu Masuno, Eiji Tsuchida, Shinobu Ohki

مصطلحات موضوعية: Biophysics, Biotechnology, Hematology, Infectious Diseases, Computational Biology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, rather distributed throughout, classical molecular dynamics, broadened peak shapes, spatial electron distribution, al coordination number, al nmr parameters, al nmr data, studied using solid, previously unclear relationship, binary aluminosilicate glass, 27 , 2 , al partial charge, accurate atomic structure, electronic structure al, electronic structures obtained, theoretical distribution, derived structures, al –, al environment, electronic structure

Relation: https://figshare.com/articles/journal_contribution/Theoretical_Insights_into_the_sup_27_sup_Al_NMR_Parameters_of_Binary_Aluminosilicate_Glass_and_Their_Relationship_to_the_Atomic_and_Electronic_Structure/24975442

الاتاحة: https://doi.org/10.1021/acs.jpcc.3c06292.s001
https://figshare.com/articles/journal_contribution/Theoretical_Insights_into_the_sup_27_sup_Al_NMR_Parameters_of_Binary_Aluminosilicate_Glass_and_Their_Relationship_to_the_Atomic_and_Electronic_Structure/24975442

المؤلفون: Pengtao Xu, Ruiyu Wang, Haojian Zhang, Vincenzo Carnevale, Eric Borguet, Jin Suntivich

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Ecology, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, local electrochemical environment, electrocatalytic interface play, classical molecular dynamics, net water orientation, interfacial water supports, interfacial water orientation, 2 , 2 +, alkaline hydrogen electrocatalysis, interfacial water, molecular details, hydrogen electrocatalysis, water exchange, sustainable fuels, study highlights, still elusive, mediated mechanism, innocent additives, harmonic generation, e ., dependent activities, assisted hydroxide

Relation: https://figshare.com/articles/journal_contribution/Cation_Modifies_Interfacial_Water_Structures_on_Platinum_during_Alkaline_Hydrogen_Electrocatalysis/25009294

الاتاحة: https://doi.org/10.1021/jacs.3c09128.s001
https://figshare.com/articles/journal_contribution/Cation_Modifies_Interfacial_Water_Structures_on_Platinum_during_Alkaline_Hydrogen_Electrocatalysis/25009294

المؤلفون: Marco Bertani, Thibault Charpentier, Francesco Faglioni, Alfonso Pedone

مصطلحات موضوعية: Biophysics, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, transferable machine learning, sodium silicate glasses, neural network algorithm, neighboring atoms using, multicomponent oxide glasses, large data set, empirical potentials available, classical molecular dynamics, bond angle distribution, total distribution functions, full compositional range, atomic forces computed, potential energy surface, molecular dynamics simulation, 2 , wide range, total energies, atomic distances, vibrational density, several temperatures, glass formability, future training, elements allowing

Relation: https://figshare.com/articles/journal_contribution/Accurate_and_Transferable_Machine_Learning_Potential_for_Molecular_Dynamics_Simulation_of_Sodium_Silicate_Glasses/24994486

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01115.s001
https://figshare.com/articles/journal_contribution/Accurate_and_Transferable_Machine_Learning_Potential_for_Molecular_Dynamics_Simulation_of_Sodium_Silicate_Glasses/24994486

المؤلفون: Ibrahim Dawod, Sebastian Cardoch, Tomas André, Emiliano De Santis, Juncheng E, Adrian Mancuso, Carl Caleman, Nicusor Timneanu

مصطلحات موضوعية: Chemical sciences, Physical chemistry, Engineering, Physical sciences, Atomic, molecular and optical physics, hybrid classical molecular dynamics, collisional-radiative (CR), x-ray lasers, photon–matter interaction

Relation: https://figshare.com/articles/journal_contribution/MolDStruct_Modeling_the_dynamics_and_structure_of_matter_exposed_to_ultrafast_x-ray_lasers_with_hybrid_collisional-radiative_molecular_dynamics/26378686

الاتاحة: https://doi.org/10.26181/26378686.v1
https://figshare.com/articles/journal_contribution/MolDStruct_Modeling_the_dynamics_and_structure_of_matter_exposed_to_ultrafast_x-ray_lasers_with_hybrid_collisional-radiative_molecular_dynamics/26378686

المؤلفون: Cem Maden, Hande Ustunel, Daniele Toffoli

المصدر: Lubricants, Vol 12, Iss 2, p 46 (2024)

مصطلحات موضوعية: atomic force microscope, friction force microscope, classical molecular dynamics, friction, stick–slip motion, Science

Relation: https://www.mdpi.com/2075-4442/12/2/46; https://doaj.org/toc/2075-4442; https://doaj.org/article/16d06cadc5e6488db92163944390f4be

الاتاحة: https://doi.org/10.3390/lubricants12020046
https://doaj.org/article/16d06cadc5e6488db92163944390f4be

المؤلفون: Gürbüz, Emel

المساهمون: Sanyal, Biplab, Larsson, Andreas, Professor

المصدر: Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology.

مصطلحات موضوعية: Amorphous solids, Metallic glasses, Classical molecular dynamics simulations, Thermal transport, Density functional theory, 2D glasses, Vibrational properties, Magnetism, Optical properties

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-508514
https://uu.diva-portal.org/smash/get/diva2:1785521/FULLTEXT01.pdf
https://uu.diva-portal.org/smash/get/diva2:1785521/PREVIEW01.jpg
https://uu.diva-portal.org/smash/get/diva2:1785521/ERRATA01.pdf

المؤلفون: Mota, Joao V. L., Albuquerque, Marcelo, Brandell, Daniel, 1975, Costa, Luciano T.

المصدر: Electrochimica Acta. 461

مصطلحات موضوعية: Polymer -ionic liquid -ternary electrolyte, Classical molecular dynamics, Sodium -ion batteries, PEO, Structure -dynamic analysis

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-507440
https://doi.org/10.1016/j.electacta.2023.142635
https://uu.diva-portal.org/smash/get/diva2:1781903/FULLTEXT01.pdf

المؤلفون: Pain, Jean-Christophe, Benredjem, Djamel, Calisti, Annette, Ferri, Sandrine

المصدر: APiP, Atomic Processes in Plasmas, Vienna, Austria, 14-19 May 2023

مصطلحات موضوعية: Atomic physics, Hot dense plasmas, Ionization potential depression, Electron-impact ionization, Cross-section, Multipeak signal processing, Classical molecular dynamics

Relation: https://doi.org/10.5281/zenodo.7954273; https://doi.org/10.5281/zenodo.7954274; oai:zenodo.org:7954274

الاتاحة: https://doi.org/10.5281/zenodo.7954274

المؤلفون: Vijay Choyal, Mahesh Patil, Nitin Luhadiya, S I Kundalwal

المصدر: JPhys Materials, Vol 8, Iss 1, p 015003 (2024)

مصطلحات موضوعية: ab initio molecular dynamics, boron nitride, classical molecular dynamics, density functional theory, machine learning, mechanical properties, Materials of engineering and construction. Mechanics of materials, TA401-492, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2515-7639

URL الوصول: https://doaj.org/article/45fc2488113f4c0aa130151d532d52f3

المؤلفون: Romeo A., Pellegrini R., Gualtieri M., Benassi B., Santoro M., Iacovelli F., Stracquadanio M., Falconi M., Marino C., Zanini G., Arcangeli C.

المساهمون: Romeo, A, Pellegrini, R, Gualtieri, M, Benassi, B, Santoro, M, Iacovelli, F, Stracquadanio, M, Falconi, M, Marino, C, Zanini, G, Arcangeli, C

مصطلحات موضوعية: Classical molecular dynamics simulation, COVID-19 pandemic, PM2.5, SARS-CoV-2

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/pmid/37353034; info:eu-repo/semantics/altIdentifier/wos/WOS:001028829300001; volume:895; issue:15 October 2023; journal:SCIENCE OF THE TOTAL ENVIRONMENT; https://hdl.handle.net/10281/466840; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85163832520

الاتاحة: https://hdl.handle.net/10281/466840
https://doi.org/10.1016/j.scitotenv.2023.165059

المؤلفون: Camila A. Tavares (14334854), Taináh M. R. Santos (14334857), Elaine F. F. da Cunha (7119152), Teodorico C. Ramalho (554330)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, vc ), supported, specific force field, present work aims, good force field, general force fields, force field development, biological targets involved, metf )< sub, md findings provided, iv ), vo, drug design studies, classical molecular dynamics, 2 , md simulations depend, molecular dynamics, proper development, n <, biological application, yet exist, world ’, two conditions, scientific community

Relation: https://figshare.com/articles/journal_contribution/Molecular_Dynamics-Assisted_Interaction_of_Vanadium_Complex_AMPK_From_Force_Field_Development_to_Biological_Application_for_Alzheimer_s_Treatment/21824777

الاتاحة: https://doi.org/10.1021/acs.jpcb.2c07147.s001

المؤلفون: Dednam, W., Tewari, S., Lombardi, E. B., Palacios Burgos, Juan José, Ruitenbeek, J. M. van, Sabater, C.

المساهمون: UAM. Departamento de Física de la Materia Condensada

مصطلحات موضوعية: Atomic Precision, Classical Molecular Dynamics, Dynamics Simulation, Gold Atoms, Gold Surfaces, Hollow Sites, Low Coordination, Step-Edge, Física

وصف الملف: application/pdf

Relation: Physical Review B - Condensed Matter and Materials Physics; https://doi.org/10.1103/PhysRevB.106.125418; Gobierno de España. PID2019-109539GB-C43; Gobierno de España. CEX2018-000805-M; Comunidad de Madrid. S2018/NMT-4321/NanomagCOST-CM; Physical Review B 106.12 (2022): 125418; 2469-9950 (print); 2469-9969 (online); http://hdl.handle.net/10486/706081; 125418-1; 12; 125418-10; 106

الاتاحة: http://hdl.handle.net/10486/706081
https://doi.org/10.1103/PhysRevB.106.125418