المؤلفون: William R. Borrelli, Kenneth J. Mei, Sanghyun J. Park, Benjamin J. Schwartz

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Biotechnology, Ecology, Developmental Biology, Cancer, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, partial molar volume, neupane et al, largest simulation sizes, larger box sizes, experimental solvation volume, different simulation models, currently intractable without, 5941 – 5947, true solvation structure, simulated solvation structure, simulated hydrated electrons, larger system sizes, simulated hydrated electron, based simulations underestimate, hydrated electron, hydration structure, system size, based simulations, ∼ 3, standard 64, sensitive way

Relation: https://figshare.com/articles/journal_contribution/Partial_Molar_Solvation_Volume_of_the_Hydrated_Electron_Simulated_Via_DFT/25318262

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c05091.s001
https://figshare.com/articles/journal_contribution/Partial_Molar_Solvation_Volume_of_the_Hydrated_Electron_Simulated_Via_DFT/25318262

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

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

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01020.s001
https://figshare.com/articles/journal_contribution/Unveiling_the_Borohydride_Ion_through_Force-Field_Development/25006951

المؤلفون: Sanghyun J. Park (9541131), Wilberth A. Narvaez (11738642), Benjamin J. Schwartz (1235970)

مصطلحات موضوعية: Biophysics, Biochemistry, Ecology, Sociology, Infectious Diseases, Plant Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, water depends sensitively, density functional theory, cation contact pairs, ab initio studies, correct solvation structure, local hydration structure, hydrated electron (<, hydrated electrons simulated, spectrum blue shifts, hydration structure, hydrated electron, red shifts, system chosen, pairing behavior, interact weakly, e <, better agreement, >< sub

Relation: https://figshare.com/articles/journal_contribution/Ab_Initio_Studies_of_Hydrated_Electron_Cation_Contact_Pairs_Hydrated_Electrons_Simulated_with_Density_Functional_Theory_Are_Too_Kosmotropic/21873812

الاتاحة: https://doi.org/10.1021/acs.jpclett.2c03705.s001

المؤلفون: Ruirui Liu, Zhuanfang Jing, Yifan Shao, Yongquan Zhou, Fayan Zhu, Hongyan Liu

المصدر: Frontiers in Chemistry, Vol 11 (2023)

مصطلحات موضوعية: carbon nanotube (CNT), hydration structure, molecular dynamics simulation, separation, multiscale theoretical approach, Li+ and Mg2+, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2023.1103792/full; https://doaj.org/toc/2296-2646

URL الوصول: https://doaj.org/article/375ff88532d7442183a90924acb15be5

المؤلفون: Koguchi, Ryohei, Jankova, Katja, Tanaka, Yukiko, Yamamoto, Aki, Murakami, Daiki, Yang, Qizhi, Ameduri, Bruno, Tanaka, Masaru

المساهمون: Kyushu University, Danmarks Tekniske Universitet = Technical University of Denmark (DTU), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Université de Montpellier (UM)

المصدر: ISSN: 2772-9516.

مصطلحات موضوعية: Bio-inert properties, Fluorinated copolymers, Hydration structure, Intermediate water, mPEGMA, [CHIM.POLY]Chemical Sciences/Polymers

الاتاحة: https://hal.science/hal-04179017
https://hal.science/hal-04179017v1/document
https://hal.science/hal-04179017v1/file/F-PEGMA_MS%20rev_Katja_Bruno.pdf
https://doi.org/10.1016/j.bioadv.2023.213573

المؤلفون: Itsuki MORIMOTO, Katsuyuki KAWAMURA, Kazushi KIMOTO, 木本 和志, 森本 逸紀, 河村 雄行

المصدر: 土木学会論文集 / Japanese Journal of JSCE. 2023, 79(15):22-15038

المؤلفون: Sergey E. Kruchinin, Ekaterina E. Kislinskaya, Gennady N. Chuev, Marina V. Fedotova

المصدر: International Journal of Molecular Sciences, Vol 23, Iss 14785, p 14785 (2022)

مصطلحات موضوعية: protein, bovine pancreatic trypsin inhibitor, hydration structure, molecular dynamics, 3D-RISM integral equation method, Biology (General), QH301-705.5, Chemistry, QD1-999

Relation: https://www.mdpi.com/1422-0067/23/23/14785; https://doaj.org/toc/1661-6596; https://doaj.org/toc/1422-0067; https://doaj.org/article/e32f25bb29404ceabad715f2b74c345c

الاتاحة: https://doi.org/10.3390/ijms232314785
https://doaj.org/article/e32f25bb29404ceabad715f2b74c345c

المؤلفون: Hirofumi YAMADA, Katsuo TSUKAMOTO, Kei KOBAYASHI, Noriaki OYABU, Ryosuke TAKAGI, Tomoyuki MIYASHITA, Yuki ARAKI, 塚本 勝男, 大藪 範昭, 宮下 知幸, 小林 圭, 山田 啓文, 荒木 優希, 高木 良介

المصدر: 表面と真空 / Vacuum and Surface Science. 2022, 65(11):520

المؤلفون: Alam, Mohammad Shahidul, Penedo, Marcos, Sumikama, Takashi, Miyazawa, Keisuke, Hirahara, Kaori, Fukuma, Takeshi

المصدر: Small Methods ; ISSN:2366-9608 ; Volume:8 ; Issue:12

مصطلحات موضوعية: 3D atomic force microscopy, carbon nanotube, flexible structure, hydration structure

Relation: https://doi.org/10.1002/smtd.202400287; https://pubmed.ncbi.nlm.nih.gov/39031872; https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11672172/

الاتاحة: https://doi.org/10.1002/smtd.202400287
https://pubmed.ncbi.nlm.nih.gov/39031872
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11672172/

المؤلفون: Rasmus Kronberg (3879604), Kari Laasonen (1360833)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, water contact layer, sup >–, sup >+, stationary interfacial water, rigid water structure, preferentially hypercoordinated hydroxide, observed sluggish kinetics, interfacial coordination reduction, ideal hydration structure, highly rigid nacl, examining water self, alkaline hydrogen electrosorption, 3 , alkaline solutions, striking propensity, provide first, principles insight, optimal solvation, immediate vicinity, efficient electrocatalysis

Relation: https://figshare.com/articles/journal_contribution/Dynamics_and_Surface_Propensity_of_H_sup_sup_and_OH_sup_sup_within_Rigid_Interfacial_Water_Implications_for_Electrocatalysis/16797847

الاتاحة: https://doi.org/10.1021/acs.jpclett.1c02493.s001

المؤلفون: Maria G. Vazquez de Vasquez (11514925), Kimberly A. Carter-Fenk (9174113), Laura M. McCaslin (8725662), Emma E. Beasley (9505073), Jessica B. Clark (11680808), Heather C. Allen (1304313)

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Inorganic Chemistry, Mental Health, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, vibrational relaxation pathways, spectral signatures involved, spectral decomposition scheme, oh stretching region, oh stretching motion, first solvation shell, electric field character, dependent vibrational structure, ab initio <, 1 ° c, low surface coverages, higher surface coverage, irras spectral features, intramolecular coupling dominates, dependent hydration structure, chain fatty acids, surface potential signature, largest surface potential, complex surface potential, immediate hydration shells, headgroup hydration shells, molecular dynamics simulations, interfacial water determined

Relation: https://figshare.com/articles/journal_contribution/Hydration_and_Hydrogen_Bond_Order_of_Octadecanoic_Acid_and_Octadecanol_Films_on_Water_at_21_and_1_C/16989071

الاتاحة: https://doi.org/10.1021/acs.jpca.1c06101.s001

المؤلفون: Emily Ma (5848826), Franz M. Geiger (1338786)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Biotechnology, Ecology, Inorganic Chemistry, Plant Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, various ionic strengths, total surface potential, reverse titrations manifests, order nonlinear susceptibility, intermediate salt concentrations, total interfacial potential, 4 , 2 , 0 )< sub, experimentally determined χ, alkali earth series, 2 –, stern layer structure, stern layer, interfacial structure, hydration structure, water interface, shg amplitude, phase measurements

Relation: https://figshare.com/articles/journal_contribution/Divalent_Ion_Specific_Outcomes_on_Stern_Layer_Structure_and_Total_Surface_Potential_at_the_Silica_Water_Interface/16989859

الاتاحة: https://doi.org/10.1021/acs.jpca.1c08143.s001

المؤلفون: Hagen Söngen (1492150), Alessandro Silvestri (2864699), Tasnim Roshni (11486226), Stefanie Klassen (1985596), Ralf Bechstein (1492147), Paolo Raiteri (1498624), Julian D. Gale (1498627), Angelika Kühnle (1492141)

مصطلحات موضوعية: Biophysics, Biochemistry, Cancer, Inorganic Chemistry, Computational Biology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, simulation data suggests, remain poorly studied, prominent role due, many technological areas, atomic force microscopy, lowest layer accessible, crystal water rather, crystal water molecules, crystal water, bulk water, bound layer, widespread distribution, sulfate ions, scale structure, processes occurring, manifold applications, level details, interfacial chemistry, hydration structure, gypsum , findings indicate, earth ’

Relation: https://figshare.com/articles/journal_contribution/Does_the_Structural_Water_within_Gypsum_Remain_Crystalline_at_the_Aqueous_Interface_/16688895

الاتاحة: https://doi.org/10.1021/acs.jpcc.1c06213.s001

المؤلفون: Shohei Ohsawa (10130134), Takashi Tokushima (2885831), Kazumasa Okada (10130137)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Physiology, Biotechnology, Cancer, Inorganic Chemistry, Infectious Diseases, Plant Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, least-squares regression method, hydration structure, acidic solutions, protonated, absorption, eV, GB, Glycine Betaine Probed, emission spectra, resonance

Relation: https://figshare.com/articles/journal_contribution/Hydration_of_the_Zwitterionic_and_Protonated_Forms_of_Glycine_Betaine_Probed_by_Soft_X_ray_Emission_Spectroscopy_Coupled_with_Chemometrics/13908508

الاتاحة: https://doi.org/10.1021/acs.jpcb.0c10712.s001

المصدر: Philosophical Transactions: Biological Sciences, 2004 Aug . 359(1448), 1167-1180.

URL الوصول: https://www.jstor.org/stable/4142219

المؤلفون: Skarmoutsos, Ioannis, Maurin, Guillaume, Guàrdia Manuel, Elvira, Samios, Jannis

المساهمون: Universitat Politècnica de Catalunya. Departament de Física, Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

مصطلحات موضوعية: Àrees temàtiques de la UPC::Física, Molecular dynamics, Favipiravir, Hydration structure, Dinàmica molecular

وصف الملف: 8 p.; application/pdf

Relation: Skarmoutsos, I. [et al.]. Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach. "Bulletin of the Chemical Society of Japan", 15 Novembre 2020, vol. 93, núm. 11, p. 1378-1385.; http://hdl.handle.net/2117/340735

الاتاحة: http://hdl.handle.net/2117/340735
https://doi.org/10.1246/bcsj.20200163

المؤلفون: Akiko Yamaguchi, Hajime Tanida, Kazuya Tanaka, Keiichi Yokoyama, Keita Kobayashi, Kojiro Nagata, Kojiro Shimojo, Masahiko Okumura, Shohei Matsuda, Takashi Yoshimura, Tetsuhiro Sekiguchi, Tohru Kobayashi, Tsuyoshi Yaita, Yoshio Takahashi, Yui Kaneta, 下条 晃司郎, 吉村 崇, 奥村 雅彦, 小林 徹, 小林 恵太, 山口 瑛子, 松田 晶平, 横山 啓一, 永田 光知郎, 田中 万也, 矢板 毅, 谷田 肇, 金田 結依, 関口 哲弘, 高橋 嘉夫

المصدر: Abstracts of Annual Meeting of the Geochemical Society of Japan. 2021, :101

المؤلفون: Daub, Christopher D., Hänninen, Vesa, Halonen, Lauri

المساهمون: Department of Chemistry

مصطلحات موضوعية: LIQUID-VAPOR INTERFACE, HYDROGEN-BOND DYNAMICS, HYDRATION STRUCTURE, NEUTRON-SCATTERING, ION SOLVATION, WATER, DENSITY, SURFACE, LI+, MONOVALENT, Chemical sciences, Physical sciences

وصف الملف: application/pdf

Relation: The authors thank the Academy of Finland (grant number 294752) for funding and Finland's Center for Scientific Computing (CSC) for computing resources.; Daub , C D , Hänninen , V & Halonen , L 2019 , ' Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide on the Structure of the Aqueous Solution-Air Interface ' , Journal of Physical Chemistry B , vol. 123 , no. 3 , pp. 729-737 . https://doi.org/10.1021/acs.jpcb.8b10552; ORCID: /0000-0002-4290-9058/work/54151114; http://hdl.handle.net/10138/301152; 4d5ba352-04f2-47fd-91d4-b009733aa6a2; 85060049102; 000457067400019

الاتاحة: http://hdl.handle.net/10138/301152

المؤلفون: Ruirui Liu, Zhuanfang Jing, Yifan Shao, Yongquan Zhou, Fayan Zhu, Hongyan Liu

مصطلحات موضوعية: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), carbon nanotube (CNT), hydration structure, molecular dynamics simulation, separation, multiscale theoretical approach, Li+ and Mg2+

Relation: https://figshare.com/articles/dataset/DataSheet1_The_hydration_of_Li_and_Mg2_in_subnano_carbon_nanotubes_using_a_multiscale_theoretical_approach_docx/21994547

الاتاحة: https://doi.org/10.3389/fchem.2023.1103792.s001
https://figshare.com/articles/dataset/DataSheet1_The_hydration_of_Li_and_Mg2_in_subnano_carbon_nanotubes_using_a_multiscale_theoretical_approach_docx/21994547

المؤلفون: Hiroaki Kominami, Hirofumi Yamada, Kei Kobayashi, Naoto Fukazawa, 小林 圭, 山田 啓文, 木南 裕陽, 深澤 直人

المصدر: JSAP Annual Meetings Extended Abstracts. 2019, :1675