المؤلفون: Massimiliano Aschi, Laura Palombi, Andrea Amadei

المصدر: Molecules; Volume 28; Issue 8; Pages: 3591

مصطلحات موضوعية: computational spectroscopy, electronic circular dichroism, condensed phase systems, molecular dynamics, quantum chemical calculations, perturbed matrix method

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules28083591

الاتاحة: https://doi.org/10.3390/molecules28083591

المؤلفون: Janus J. Eriksen (5706242)

مصطلحات موضوعية: Biophysics, Medicine, Biotechnology, Evolutionary Biology, Sociology, Infectious Diseases, Space Science, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, solvation energy, Albeit, Decomposed Mean-Field Simulations, defect, mixture, condensed-phase systems, orbital, one-electron basis, density, literature values, application, methodology, solvent-induced shift, assessment, H 2 O, future studies, nature, e.g, ζ quality, moment, extent

Relation: https://figshare.com/articles/journal_contribution/Decomposed_Mean-Field_Simulations_of_Local_Properties_in_Condensed_Phases/14842457

الاتاحة: https://doi.org/10.1021/acs.jpclett.1c01375.s001

المؤلفون: Lennard Böselt (6519821), Moritz Thürlemann (10525736), Sereina Riniker (1450804)

مصطلحات موضوعية: Biophysics, Biochemistry, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, condensed-phase systems, DFTB, DFT reference method, HDNNP, approach, SCF, QM particles, MD, interaction, MM, simulation, scheme, ML, Δ-, model

Relation: https://figshare.com/articles/journal_contribution/Machine_Learning_in_QM_MM_Molecular_Dynamics_Simulations_of_Condensed-Phase_Systems/14372033

الاتاحة: https://doi.org/10.1021/acs.jctc.0c01112.s001

المؤلفون: Momir Mališ (1656361), Sandra Luber (1427773)

مصطلحات موضوعية: Biophysics, Medicine, Biotechnology, Infectious Diseases, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, Δ SCF, technique, solvated diimide system, nonadiabatic processes, simulation time, excited-electronic-state calculations, computationally, approach, accuracy, Efficient Nonadiabatic Molecular Dy., variational delta, phase, configuration space, full-atomic nonadiabatic dynamics, Kohn, capability, theory-based method, Condensed-Phase Systems, Subsystem Density Embedding

Relation: https://figshare.com/articles/journal_contribution/_SCF_with_Subsystem_Density_Embedding_for_Efficient_Nonadiabatic_Molecular_Dynamics_in_Condensed-Phase_Systems/14120262

الاتاحة: https://doi.org/10.1021/acs.jctc.0c01200.s001

المؤلفون: Nguyen, H.T.L., Huang, D.M.

المصدر: http://dx.doi.org/10.1063/5.0085006.

مصطلحات موضوعية: Molecular dynamics, Many body problems, Anisotropic interactions, Rotational dynamics, Coarse-grained force fields, Condensed phase systems, Statistical mechanics, Liquid crystals, Organic semiconductors, Computer simulation, Temperature, Anisotropy, Torque, Molecular Dynamics Simulation

وصف الملف: application/pdf

Relation: Journal of Chemical Physics, 2022; 156(18):1-19; https://hdl.handle.net/2440/135700; Nguyen, H.T.L. [0000-0003-2458-1666]; Huang, D.M. [0000-0003-2048-4500]

الاتاحة: https://hdl.handle.net/2440/135700
https://doi.org/10.1063/5.0085006

المؤلفون: Mohammad Atif Faiz Afzal (11486229), Kristin Lehmkemper (2600377), Ekaterina Sobich (11486232), Thomas F. Hughes (1777291), David J. Giesen (2285338), Teng Zhang (457128), Caroline M. Krauter (1395259), Paul Winget (1535797), Matthias Degenhardt (3385550), Samuel O. Kyeremateng (2205787), Andrea R. Browning (9905395), John C. Shelley (1663888)

مصطلحات موضوعية: Biophysics, Pharmacology, Biotechnology, Cancer, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, studied two stages, pudlas et al, provide unique insights, orally deliver small, condensed phase systems, predominantly aqueous environment, simulations provided evidence, effective drug delivery, molecular dynamics calculations, hydrophilic polymer matrix, asd formulation dissolution, molecular dynamics, aqueous medium, polymer release, polymer microstructures, wide variety, wet states, simulation techniques, simulation results, significant potential, sci .<, researchers perform, related types

Relation: https://figshare.com/articles/journal_contribution/Molecular-Level_Examination_of_Amorphous_Solid_Dispersion_Dissolution/16688898

الاتاحة: https://doi.org/10.1021/acs.molpharmaceut.1c00289.s001

المؤلفون: Dominikus Brian (11759799), Xiang Sun (553464)

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Science Policy, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, optimal fabrication design, heterogeneous optoelectronic devices, reaction free energies, molecular structural features, time ct dynamics, condensed phase systems, unprecedented ct landscape, mean absolute error, ct rate properties, called ct fingerprints, 2 , transfer landscape manifesting, condensed phase charge, condensed phase, ct landscape, ct rate, ct fingerprints, reorganization energies, molecular structure, >< sup, via <, r <, thus constructed

Relation: https://figshare.com/articles/journal_contribution/Charge-Transfer_Landscape_Manifesting_the_Structure_Rate_Relationship_in_the_Condensed_Phase_i_Via_i_Machine_Learning/17085810

الاتاحة: https://doi.org/10.1021/acs.jpcb.1c08260.s001

المؤلفون: Ioan-Bogdan Magdău (9428127), Thomas F. Miller (1292676)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Plant Biology, Virology, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, candidate polymer binder, machine Learning Solvation Environments, solvation environments, polymer condensed-phase systems

Relation: https://figshare.com/articles/journal_contribution/Machine_Learning_Solvation_Environments_in_Conductive_Polymers_Application_to_ProDOT-2Hex_with_Solvent_Swelling/14245540

الاتاحة: https://doi.org/10.1021/acs.macromol.0c02132.s001