المؤلفون: Alex Aziz, Wei Yu, Rui Tang, Rachel Crespo-Otero, Devis Di Tommaso, Hirotomo Nishihara

المصدر: Energy Materials and Devices, Vol 2, Iss 3, p 9370035 (2024)

مصطلحات موضوعية: implicit solvent models, electrical double layer, joint density functional theory, graphene based supercapacitors, quantum capacitance, Energy conservation, TJ163.26-163.5, Production of electric energy or power. Powerplants. Central stations, TK1001-1841

وصف الملف: electronic resource

Relation: https://www.sciopen.com/article/10.26599/EMD.2024.9370035; https://doaj.org/toc/3005-3315; https://doaj.org/toc/3005-3064

URL الوصول: https://doaj.org/article/66d6c842155b4f9f9e4041d8b46ea5bc

المؤلفون: Stishenko, Pavel, Filser, Jacob, Bramley, Gabriel, Maurer, Reinhard, Blum, Volker, Oberhofer, Harald, Logsdail, Andrew

المصدر: ARCHER2 Celebration of Science, Edinburgh, UK, 7th - 8th March 2024

مصطلحات موضوعية: Implicit solvent model, density functional theory, system of linear equations, sparse matrices, ARCHER2, eCSE

Relation: https://zenodo.org/communities/archer2; https://doi.org/10.5281/zenodo.10849217; https://doi.org/10.5281/zenodo.10849218; oai:zenodo.org:10849218

الاتاحة: https://doi.org/10.5281/zenodo.10849218

المؤلفون: Xiaohui Wang, Mao Wang, Zhaoxi Sun

المصدر: Liquids, Vol 3, Iss 4, Pp 426-439 (2023)

مصطلحات موضوعية: pillar[n]arenes, host–guest binding, QM/GBSA, implicit solvent, three-trajectory realization, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2673-8015/3/4/27; https://doaj.org/toc/2673-8015

URL الوصول: https://doaj.org/article/046bf7adf06a425e99bb198f71fd26ff

المؤلفون: Addison-Smith, Ian, Vargas Guzmán, Horacio Andrés, Cooper, Christopher D.

المساهمون: UAM. Departamento de Física Teórica de la Materia Condensada

مصطلحات موضوعية: Accurate boundary, electrostatic forces, implicit-solvent model, Física

وصف الملف: application/pdf

Relation: Journal of Chemical Theory and Computation; https://doi.org/10.1021/acs.jctc.3c00021; Journal of Chemical Theory and Computation 19.10 (2023): 2996-3006; http://hdl.handle.net/10486/712111; 2996; 10; 3006; 19

الاتاحة: http://hdl.handle.net/10486/712111
https://doi.org/10.1021/acs.jctc.3c00021

المؤلفون: Andrea Moreno-Ceballos, María Eugenia Castro, Norma A. Caballero, Liliana Mammino, Francisco J. Melendez

المصدر: Computation, Vol 12, Iss 1, p 5 (2024)

مصطلحات موضوعية: caespitate, conformational search, implicit solvent effect, explicit solvent effect, ONIOM-DFT, conceptual-DFT, Electronic computers. Computer science, QA75.5-76.95

Relation: https://www.mdpi.com/2079-3197/12/1/5; https://doaj.org/toc/2079-3197; https://doaj.org/article/e303f0a4ef1849f5835a2fbee0d712e7

الاتاحة: https://doi.org/10.3390/computation12010005
https://doaj.org/article/e303f0a4ef1849f5835a2fbee0d712e7

المؤلفون: Liu, Ji-Yuan, Gong, Xue-Qing, Li, Ruoxi, Shi, Haotian, Cronin, Stephen B, Alexandrova, Anastassia N

المصدر: ACS Catalysis. 10(7)

مصطلحات موضوعية: Climate Action, Affordable and Clean Energy, CO2 reduction, TiO2 electrode, density functional theory, electrochemical simulation, linearized Poisson-Boltzmann equation, potential-dependent adsorption-reaction-desorption process, implicit solvent effect, onset potential, Inorganic Chemistry, Organic Chemistry, Chemical Engineering

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/12c1r19v

المؤلفون: Shengjie Sun, Honglun Xu, Yixin Xie, Jason E. Sanchez, Wenhan Guo, Dongfang Liu, Lin Li

المصدر: Computational and Structural Biotechnology Journal, Vol 21, Iss , Pp 1383-1389 (2023)

مصطلحات موضوعية: Bound ions, Explicit solvent model, Implicit solvent model, Electrostatic calculation, Delphi, Biotechnology, TP248.13-248.65

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2001037023000594; https://doaj.org/toc/2001-0370

URL الوصول: https://doaj.org/article/cd47b424303f489db5a853539ff5e4c8

المؤلفون: Stishenko, Pavel, Filsner, Jacob, Bramley, Gabriel, Maurer, Reinhard, Blum, Volker, Oberhofer, Harald, Logsdail, Andrew

مصطلحات موضوعية: ARCHER2, eCSE, Density Functional Theory, FHI-aims, Implicit Solvent Model

Relation: https://zenodo.org/communities/archer2; https://doi.org/10.5281/zenodo.10589627; https://doi.org/10.5281/zenodo.10589628; oai:zenodo.org:10589628

الاتاحة: https://doi.org/10.5281/zenodo.10589628

المؤلفون: Zhou, Shenggao, Weiß, R Gregor, Cheng, Li-Tien, Dzubiella, Joachim, McCammon, J Andrew, Li, Bo

المصدر: Proceedings of the National Academy of Sciences of the United States of America. 116(30)

مصطلحات موضوعية: Chemical Sciences, Theoretical and Computational Chemistry, Hydrophobic and Hydrophilic Interactions, Kinetics, Ligands, Molecular Docking Simulation, Molecular Dynamics Simulation, Protein Binding, Protein Conformation, Solvents, ligand-receptor binding/unbinding kinetics, dry-wet transitions, variational implicit-solvent model, level-set method, string method, dry–wet transitions, ligand–receptor binding/unbinding kinetics, physics.bio-ph, cond-mat.soft, physics.chem-ph

URL الوصول: https://escholarship.org/uc/item/8w60c91q

المؤلفون: Yao, Songyuan, Van, Richard, Pan, Xiaoliang, Park, Ji Hwan, Mao, Yuezhi, Pu, Jingzhi, Mei, Ye, Shao, Yihan

المساهمون: Chemistry and Chemical Biology, School of Science

المصدر: Publisher

مصطلحات موضوعية: machine learning, implicit solvent model, QM calculations

وصف الملف: application/pdf

Relation: RSC Advances; https://hdl.handle.net/1805/43729

الاتاحة: https://hdl.handle.net/1805/43729

المؤلفون: Farzad Molani, Simon Webb, Art E. Cho

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Pharmacology, Biotechnology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, specified atomic charges, proposed pose using, overall pearson correlation, mining minima approach, mechanically recalculated ones, drug discovery campaigns, classical mining minima, 147 different ligands, mean unsigned error, incorporates quantum mechanical, square error, molecular mechanical, methods examined, limited set, implicit solvent, force fields, fep +, explicit water, combined accuracy, based methods, 75 kcal, 39 kcal

Relation: https://figshare.com/articles/journal_contribution/Combining_QM_MM_Calculations_with_Classical_Mining_Minima_to_Predict_Protein_Ligand_Binding_Free_Energy/22669787

الاتاحة: https://doi.org/10.1021/acs.jcim.2c01637.s001
https://figshare.com/articles/journal_contribution/Combining_QM_MM_Calculations_with_Classical_Mining_Minima_to_Predict_Protein_Ligand_Binding_Free_Energy/22669787

المؤلفون: Gong, Xiping

المصدر: Doctoral Dissertations

مصطلحات موضوعية: Atomistic simulations, intrinsically disordered proteins, implicit solvent models, protein folding, protein force fields, Biophysics, Computational Chemistry, Physical Chemistry

وصف الملف: application/pdf

Relation: https://scholarworks.umass.edu/dissertations_2/2889; https://scholarworks.umass.edu/context/dissertations_2/article/4015/viewcontent/Dissertation___XG__final_revised_.pdf

الاتاحة: https://scholarworks.umass.edu/dissertations_2/2889
https://doi.org/10.7275/35911235
https://scholarworks.umass.edu/context/dissertations_2/article/4015/viewcontent/Dissertation___XG__final_revised_.pdf

المؤلفون: Putra, Miftahussurur Hamidi, Bagemihl, Benedikt, Rau, Sven, Groß, Axel

المصدر: Chemistry – A European Journal ; ISSN: 0947-6539, 1521-3765

مصطلحات موضوعية: highest occupied molecular orbital, implicit solvent, photocatalysis, quantumch emistry, solvatochromism, ddc:600, Technology, info:eu-repo/classification/ddc/600

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/wos/001121102300001; info:eu-repo/semantics/altIdentifier/issn/0947-6539; info:eu-repo/semantics/altIdentifier/issn/1521-3765; https://publikationen.bibliothek.kit.edu/1000166079; https://publikationen.bibliothek.kit.edu/1000166079/151934081; https://doi.org/10.5445/IR/1000166079

الاتاحة: https://publikationen.bibliothek.kit.edu/1000166079
https://publikationen.bibliothek.kit.edu/1000166079/151934081
https://doi.org/10.5445/IR/1000166079

المؤلفون: Estefania German, Ralph Gebauer

المصدر: Molecules; Volume 28; Issue 13; Pages: 5182

مصطلحات موضوعية: oxygen evolution reaction, water splitting, density functional theory, implicit solvent, MoS 2, molybdenum disulfide

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules28135182

الاتاحة: https://doi.org/10.3390/molecules28135182

المؤلفون: Jia Wang, Chaonan Cui, Xinli Zhu, Hua Wang, Qingfeng Ge

المصدر: Catalysts; Volume 13; Issue 7; Pages: 1033

مصطلحات موضوعية: explicit water molecules, implicit solvent model, electrochemical hydrogenation, CO 2

وصف الملف: application/pdf

Relation: Catalysis for Sustainable Energy; https://dx.doi.org/10.3390/catal13071033

الاتاحة: https://doi.org/10.3390/catal13071033

المؤلفون: Shange Mei, Wanzhen Liang

المصدر: Catalysts; Volume 13; Issue 6; Pages: 960

مصطلحات موضوعية: electrocatalysis, carbon monoxide reduction, constant potential model, implicit solvent model

وصف الملف: application/pdf

Relation: Computational Catalysis; https://dx.doi.org/10.3390/catal13060960

الاتاحة: https://doi.org/10.3390/catal13060960

المؤلفون: Lizet Casillas, Vahe M. Grigorian, Tyler Luchko

المصدر: Molecules; Volume 28; Issue 3; Pages: 925

مصطلحات موضوعية: solvation, hydration free energy, 3D-RISM, force field, volume correction, conformational sampling, generalized Born, Lennard–Jones, implicit solvent, partial molar volume

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules28030925

الاتاحة: https://doi.org/10.3390/molecules28030925

المؤلفون: Emilia Fisicaro, Carlotta Compari, Antonio Braibanti

المصدر: Thermo, Vol 1, Iss 3, Pp 361-375 (2021)

مصطلحات موضوعية: hydrophobic hydration process, Ergodic Algorithmic Model (EAM), Thermal Equivalent Dilution (TED), implicit solvent, intensity entropy, density entropy, Thermodynamics, QC310.15-319

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2673-7264/1/3/22; https://doaj.org/toc/2673-7264

URL الوصول: https://doaj.org/article/da143c17c7c24eb4827e96fbbf5aaaa2

المؤلفون: Gabriel A. Bramley (12025256), Manh-Thuong Nguyen (1675864), Vassiliki-Alexandra Glezakou (1337457), Roger Rousseau (1288167), Chris-Kriton Skylaris (213803)

مصطلحات موضوعية: Biophysics, Neuroscience, Biotechnology, Cancer, Hematology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, would dramatically reduce, proposed techniques provide, lower bounds based, exceedingly computationally demanding, 18 kj mol, solvated metallic surfaces, aqueous metal interface, solv , ab initio <, single pt atom, approximated free energy, implicit solvent models, implicit solvent could, free energy, solvent models, metallic surface, aqueous phase, g <, − 7, − 4, vertical geometries

Relation: https://figshare.com/articles/journal_contribution/Understanding_Adsorption_of_Organics_on_Pt_111_in_the_Aqueous_Phase_Insights_from_DFT_Based_Implicit_Solvent_and_Statistical_Thermodynamics_Models/19099865

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00894.s001

المساهمون: Tretiak, S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)]

المصدر: Chemical Physics Letters; 631-632; C

وصف الملف: Medium: ED; Size: p. 66-69

URL الوصول: http://www.osti.gov/scitech/servlets/purl/1236685