المؤلفون: Ding, Yu, Yu, Haiyang, PhD, 1989, Lin, Meichao, Ortiz, Michael, Xiao, Senbo, He, Jianying, Zhang, Zhiliang

المصدر: Journal of Materials Science & Technology. 173:225-236

مصطلحات موضوعية: Hydrogen embrittlement, Grain boundaries, Impurity segregation, Polycrystal, Atomistic simulations

وصف الملف: electronic

الوصول الحر: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-514366Test
https://doi.org/10.1016/j.jmst.2023.07.027Test
https://uu.diva-portal.org/smash/get/diva2:1806417/FULLTEXT01.pdfTest

المؤلفون: Benenti, Giuliano, Donadio, Davide, Lepri, Stefano, Livi, Roberto

المصدر: La Rivista del Nuovo Cimento. 46(3)

مصطلحات موضوعية: Affordable and Clean Energy, Nonequilibrium statistical mechanics, Anomalous transport, Thermal conversion, Coupled transport, Atomistic simulations, Mathematical Sciences, Physical Sciences, Nuclear & Particles Physics

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/9pg392nbTest

المؤلفون: Elizabeth Stippell, Lorena Alzate-Vargas, Kashi N. Subedi, Roxanne M. Tutchton, Michael W.D. Cooper, Sergei Tretiak, Tammie Gibson, Richard A. Messerly

المصدر: Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100042- (2024)

مصطلحات موضوعية: Machine learning, Molecular dynamics, Actinides, Atomistic Simulations, Chemistry, QD1-999, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S2949747723000428Test; https://doaj.org/toc/2949-7477Test

الوصول الحر: https://doaj.org/article/fc9066d998994146a05d1c7a1baf1618Test

المؤلفون: Hai Huang, Qing Peng, Xiaobin Tang

المصدر: Journal of Materials Research and Technology, Vol 28, Iss , Pp 2086-2097 (2024)

مصطلحات موضوعية: Hydrogen embrittlement, Ni/graphene interface, Diffusion, Trapping, Permeation resistance, Atomistic simulations, Mining engineering. Metallurgy, TN1-997

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S2238785423032428Test; https://doaj.org/toc/2238-7854Test

الوصول الحر: https://doaj.org/article/9d549611ddc444399688e8661ca6e853Test

المؤلفون: Yang Yang, Fei Liu, Kefan Chen, Boyu Liu, Zhiwei Shan, Bin Li

المصدر: Journal of Magnesium and Alloys, Vol 11, Iss 12, Pp 4498-4512 (2023)

مصطلحات موضوعية: Magnesium, Pyramidal dislocations, Atomistic simulations, Mining engineering. Metallurgy, TN1-997

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S2213956723001342Test; https://doaj.org/toc/2213-9567Test

الوصول الحر: https://doaj.org/article/1286c1abe91c48f7b5e631e96366d102Test

المؤلفون: James A. Stewart, Jacob K. Startt, Remi Dingreville

المصدر: Materials Research Letters, Vol 11, Iss 12, Pp 1055-1062 (2023)

مصطلحات موضوعية: Spall, equation of state, high entropy alloys, phase transformation, atomistic simulations, Materials of engineering and construction. Mechanics of materials, TA401-492

وصف الملف: electronic resource

العلاقة: https://doaj.org/toc/2166-3831Test

الوصول الحر: https://doaj.org/article/528409718a654291996fbd3159fface7Test

المؤلفون: Zijie Wu, Audrey M. Collins, Arthi Jayaraman

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Neuroscience, Immunology, Mental Health, Chemical Sciences not elsewhere classified, – oh groups, random dispersed configuration, hydrophobic methyl groups, broader temperature ranges, multiscale molecular dynamics, molecular driving force, conduct atomistic simulations, atomistic simulations show, water molecules diffuse, previously developed model, increasing hydrophobic effect, cg beads within, mc chains preassembled, commercial mc chains, using md simulations, ds ≤ 0, mc chains self, ds ∼ 1, mc chains, atomistic observations, ∼ 1, nonmonotonic effect, molecular weight

العلاقة: https://figshare.com/articles/journal_contribution/Understanding_Self-Assembly_and_Molecular_Packing_in_Methylcellulose_Aqueous_Solutions_Using_Multiscale_Modeling_and_Simulations/25308353Test

الإتاحة: https://doi.org/10.1021/acs.biomac.3c01209.s001Test
https://figshare.com/articles/journal_contribution/Understanding_Self-Assembly_and_Molecular_Packing_in_Methylcellulose_Aqueous_Solutions_Using_Multiscale_Modeling_and_Simulations/25308353Test

المؤلفون: Moriarty, John A., author

المصدر: Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys, 2023, ill.

الإتاحة: https://doi.org/10.1093/oso/9780198822172.003.0013Test

المؤلفون: Moriarty, John A., author

المصدر: Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys, 2023, ill.

الإتاحة: https://doi.org/10.1093/oso/9780198822172.003.0001Test

المؤلفون: Shavkat Mamatkulov, Jakub Polák, Jamoliddin Razzokov, Lukáš Tomaník, Petr Slavíček, Joachim Dzubiella, Matej Kanduč, Jan Heyda

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, solvation free energy, solvation free energies, quantum chemistry calculations, neutral ph conditions, negative excess charge, many technological processes, essential reducing agent, computer simulation techniques, classical atomistic simulations, broad concentration range, basic ph conditions, aqueous solutions outside, one challenge arises, experimental thermodynamic data, 4 , atypical hydration shell, classical force field, hydration shell, combine experimental, challenge comes, hydration structure, field parameters, field development

العلاقة: https://figshare.com/articles/journal_contribution/Unveiling_the_Borohydride_Ion_through_Force-Field_Development/25006951Test

الإتاحة: https://doi.org/10.1021/acs.jctc.3c01020.s001Test
https://figshare.com/articles/journal_contribution/Unveiling_the_Borohydride_Ion_through_Force-Field_Development/25006951Test