المؤلفون: Huang, Xin, Plecháč, Petr, Sandberg, Mattias, Szepessy, Anders, 1960

المصدر: Journal of Computational Physics. 523

مصطلحات موضوعية: Ab initio molecular dynamics, Canonical ensemble, Fermion sign problem, Gibbs distribution, Path integral

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-357912
https://doi.org/10.1016/j.jcp.2024.113625

المؤلفون: Jun, KyuJung, Lee, Byungju, Kam, Ronald L, Ceder, Gerbrand

المصدر: Proceedings of the National Academy of Sciences of the United States of America. 121(18)

مصطلحات موضوعية: Engineering, Materials Engineering, Chemical Sciences, Physical Chemistry, superionic conductors, diffusion, ab initio molecular dynamics, correlated motion, solid electrolyte

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/0191c9wj
https://escholarship.org/content/qt0191c9wj/qt0191c9wj.pdf

المؤلفون: Weiyi Li, Tao Wang, Wenhua Li, Jintao Wang, Wanxiao Guo, Zexin Jiang, Yilin Fang, Xiyao Yun, Ning Gao

المصدر: Defence Technology, Vol 42, Iss , Pp 176-182 (2024)

مصطلحات موضوعية: Molecular dynamics, Potential modification, Energetic materials, Displacement cascade, Density functional theory, Ab initio molecular dynamics, Military Science

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2214914724001831; https://doaj.org/toc/2214-9147

URL الوصول: https://doaj.org/article/7e392603ac874476937ea1a8d0dea640

المؤلفون: Ricciarelli, Damiano, Mosconi, E., Wiktor, Julia, 1988, Malavasi, Lorenzo, Ambrosio, Francesco, De Angelis, F.

المصدر: Atomistisk design av fotoadsorberande material International Journal of Hydrogen Energy. 58:863-871

مصطلحات موضوعية: Small electron bipolarons, Ab initio molecular dynamics, Energy levels alignment, Photocatalysis, Water-stable metal halide perovskites, pH-dependent surface chemistry

وصف الملف: electronic

URL الوصول: https://research.chalmers.se/publication/539700
https://research.chalmers.se/publication/539700/file/539700_Fulltext.pdf

المؤلفون: Rojas-Cervellera, Víctor

المساهمون: University/Department: Universitat Politècnica de Catalunya. Departament de Física Aplicada

Thesis Advisors: Rovira i Virgili, Carme

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Thiolate monolayer-protected gold clusters, Staple motif, Glycosyltransferases, Carbohydrates, Ab initio molecular dynamics, Density functional theory, Car-Parrinello molecular dynamics, Metadynamics, HOMO-LUMO gap

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/317382

المؤلفون: Jiayin Li, Jin Wang, Xinxin Li, Jingyu Qin

المصدر: Journal of Materials Research and Technology, Vol 33, Iss , Pp 3864-3873 (2024)

مصطلحات موضوعية: Ti-Al-Ni alloys, Self-diffusion coefficient, Viscosity, Short-range order, Ab initio molecular dynamics, Mining engineering. Metallurgy, TN1-997

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2238785424023561; https://doaj.org/toc/2238-7854

URL الوصول: https://doaj.org/article/615c10bd221a496496b3b20e611589c1

المؤلفون: Lei Chen, Qun Wei, Qi Jia, Meiguang Zhang, Junlian Xu, Zhenyi Jiang

المصدر: Journal of Materials Research and Technology, Vol 33, Iss , Pp 9979-9991 (2024)

مصطلحات موضوعية: Ternary transition-metal carbosilicides, Mechanical properties, First-principles calculations, Ab initio molecular dynamics, Ideal strength, Electronic structure, Mining engineering. Metallurgy, TN1-997

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2238785424028436; https://doaj.org/toc/2238-7854

URL الوصول: https://doaj.org/article/3b3945941c1c49e19917807e6c354f8f

المؤلفون: F. d'Acapito, M. A. Rehman

المصدر: Journal of Synchrotron Radiation, Vol 31, Iss 5, Pp 1078-1083 (2024)

مصطلحات موضوعية: exafs, ab initio molecular dynamics, density functional theory, thin films, Nuclear and particle physics. Atomic energy. Radioactivity, QC770-798, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: https://journals.iucr.org/paper?S1600577524005484; https://doaj.org/toc/1600-5775

URL الوصول: https://doaj.org/article/ac62aef562ec47449e297f1bc3a2c32c

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: Ardèvol Grau, Albert

المساهمون: University/Department: Universitat Autònoma de Barcelona. Departament de Bioquímica i Biologia Molecular

Thesis Advisors: Rovira Virgili, Carme, Parés i Casasampera, Xavier

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Glicosidases, Transferases, AB initio molecular dynamics, Ciències Experimentals

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/83945

المؤلفون: Xi Chen, Hao Yu

المصدر: ChemElectroChem, Vol 11, Iss 23, Pp n/a-n/a (2024)

مصطلحات موضوعية: Localized high-concentration electrolytes, Lithium batteries, Theoretical calculation and computational simulation, Density functional theory (DFT), Molecular dynamics (MD), Ab initio molecular dynamics (AIMD), Industrial electrochemistry, TP250-261, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2196-0216

URL الوصول: https://doaj.org/article/6f833bdd7b204da988919a057444b423

المؤلفون: Charlie Ruffman, Samuel R. B. Case, Tom Grayson, Nicola Gaston

المصدر: Advanced Materials Interfaces, Vol 11, Iss 34, Pp n/a-n/a (2024)

مصطلحات موضوعية: ab initio molecular dynamics, catalysis, density functional theory, liquid metals, Physics, QC1-999, Technology

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2196-7350

URL الوصول: https://doaj.org/article/64cc09116dda4745bcfd6d2e9e4b16e5

المؤلفون: Biswas, Sohag, Wong, Bryan M

المصدر: Environmental Science and Technology. 57(16)

مصطلحات موضوعية: Humans, Molecular Dynamics Simulation, Aluminum Oxide, Fluorocarbons, Caprylates, PFAS, thermal degradation, ab initio molecular dynamics, density functional theory, defluorination, Environmental Sciences

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/1zr580kq

المؤلفون: Lena Patterer, Pavel Ondračka, Dimitri Bogdanovski, Stanislav Mráz, Peter J. Pöllmann, Soheil Karimi Aghda, Petr Vašina, Jochen M. Schneider

المصدر: Advanced Materials Interfaces, Vol 11, Iss 30, Pp n/a-n/a (2024)

مصطلحات موضوعية: ab initio molecular dynamics, density functional theory, metal oxides, polycarbonate, sputter deposition, X‐ray photoelectron spectroscopy, Physics, QC1-999, Technology

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2196-7350

URL الوصول: https://doaj.org/article/4aafd73d5fe4481c8543f73fcd07368b

المؤلفون: Chen, Hao, Blatnik, Matthias, Ritterhoff, Christian, Sokolović, Igor, Mirabella, Francesca, Franceschi, Giada, Riva, Michele, Schmid, Michael, Čechal, Jan, Meyer, Bernd, Diebold, Ulrike, Wagner, Margareta

المصدر: ACS Nano. 16(12)

مصطلحات موضوعية: ab initio molecular dynamics simulations, atomic force microscopy, density functional theory, indium oxide, temperature-programmed desorption, water adsorption, water on oxides

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/100227bd
https://escholarship.org/content/qt100227bd/qt100227bd.pdf

المؤلفون: Li Liu, Bo Liu, Xiumin Chen, Wei Liu, Jie Zhou, Xiran Zhao, Lianfeng Yang, Zhuo Sheng, Bin Yang, Baoqiang Xu, Dachun Liu, Wenlong Jiang

المصدر: Journal of Materials Research and Technology, Vol 29, Iss , Pp 3923-3933 (2024)

مصطلحات موضوعية: VxCy nitridation, High-quality VN, Thermodynamics, ab initio molecular dynamics, Mining engineering. Metallurgy, TN1-997

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2238785424003776; https://doaj.org/toc/2238-7854

URL الوصول: https://doaj.org/article/762c418ba5d344eda934b7f901b82d37

المؤلفون: Linsheng Luo, Kailei Sun, Xu Wang

المصدر: Molecules, Vol 30, Iss 2, p 425 (2025)

مصطلحات موضوعية: molten salt systems, fluorine oxides, solubility, ab initio molecular dynamics, high-temperature Raman spectroscopy, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/30/2/425; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/0f298a08c8784ec9b3cd47a64e940ccf

المؤلفون: Huang, Xin, 1993

المساهمون: Szepessy, Anders, Professor, Sandberg, Mattias, Universitetslektor, Zahedi, Sara, Professor, Lelièvre, Tony, Professor

المصدر: TRITA-SCI-FOU.

مصطلحات موضوعية: Quantum canonical correlation observable, ab initio molecular dynamics, electronic excited states, mean-field approximation, semiclassical analysis, neural network approximation, random Fourier feature, generalization error estimate, path integral, fermion sign problem, quantum error mitigation, Ab initio molekyldynamik, exciterade elektrontillstånd, medelfältsapproximation, semiklassisk analys, neurala nätverksapproximationer, neurala nätverk, vägintegraler, fermionteckenproblemet, kvantdatorberäkning, Tillämpad matematik och beräkningsmatematik, Applied and Computational Mathematics, Numerical Analysis, Numerisk analys

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-354984
https://kth.diva-portal.org/smash/get/diva2:1906781/FULLTEXT01.pdf

المؤلفون: Jian‐Zhao Peng, Yin‐Long Li, Yao‐Ti Cheng, Fu‐Zhi Li, Bo Cao, Qing Wang, Xian Yue, Guo‐Tao Lai, Yang‐Gang Wang, Jun Gu

المصدر: Carbon Energy, Vol 6, Iss 8, Pp n/a-n/a (2024)

مصطلحات موضوعية: ab initio molecular dynamics, CO2 reduction, electrocatalysis, model catalyst, single‐atom catalyst, Production of electric energy or power. Powerplants. Central stations, TK1001-1841

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2637-9368

URL الوصول: https://doaj.org/article/b68b3c277cdd4c4f837f8b8603500a0a

المؤلفون: Emily De Stefanis, Kemal Ramic, Judith Vidal, Youyang Zhao, Leighanne C. Gallington, Ryan Bedell, Li (Emily) Liu

المصدر: Frontiers in Nuclear Engineering, Vol 3 (2024)

مصطلحات موضوعية: molten salts, chloride molten salts, Ab-initio molecular dynamics, simulations, VASP, MgCl2, Plasma physics. Ionized gases, QC717.6-718.8, Nuclear and particle physics. Atomic energy. Radioactivity, QC770-798

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fnuen.2024.1341754/full; https://doaj.org/toc/2813-3412

URL الوصول: https://doaj.org/article/77ef8c7d64dc4ea5aaa22c463f131716