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Wyświetlanie 1-20 z 549306

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Tytuł:
The surface site interaction point approach to non-covalent interactions.
Autorzy:
Storer MC; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. .
Hunter CA; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. .
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Źródło:
Chemical Society reviews [Chem Soc Rev] 2022 Dec 12; Vol. 51 (24), pp. 10064-10082. Date of Electronic Publication: 2022 Dec 12.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Thermodynamics*
Static Electricity ; Solvents
Czasopismo naukowe
Szczegóły
Tytuł:
Statistical Chemical Thermodynamics and Energetic Behavior of Counting: Gibbs' Theory Revisited.
Autorzy:
Qian H; Department of Applied Mathematics, University of Washington, Seattle, Washington98195-3925, United States.
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Źródło:
Journal of chemical theory and computation [J Chem Theory Comput] 2022 Nov 08; Vol. 18 (11), pp. 6421-6436. Date of Electronic Publication: 2022 Oct 27.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Thermodynamics*
Entropy
Czasopismo naukowe
Szczegóły
Tytuł:
Application of Fundamental Chemical Principles for Solvation Effects: A Unified Perspective for Interaction Patterns in Solution.
Autorzy:
Miranda-Quintana RA; Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, Florida32611, United States.
Smiatek J; Institute for Computational Physics, University of Stuttgart, StuttgartD-70569, Germany.
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Źródło:
The journal of physical chemistry. B [J Phys Chem B] 2022 Nov 03; Vol. 126 (43), pp. 8864-8872. Date of Electronic Publication: 2022 Oct 21.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Thermodynamics*
Solvents ; Solutions ; Ions
Czasopismo naukowe
Szczegóły
Tytuł:
Comparison of the Hydride-Donating Ability and Activity of Five- and Six-Membered Benzoheterocyclic Compounds in Acetonitrile.
Autorzy:
Zhang JY; The State Key Laboratory of Elemento-Organic Chemistry, College of Chemistry, Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071, China.
Zhu XQ; The State Key Laboratory of Elemento-Organic Chemistry, College of Chemistry, Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071, China.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Oct 25; Vol. 27 (21). Date of Electronic Publication: 2022 Oct 25.
Typ publikacji:
Journal Article
MeSH Terms:
Thermodynamics*
Acetonitriles/chemistry ; Kinetics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu 2 ZnGeS 4 .
Autorzy:
El Hamdaoui J; Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University in Rabat, Rabat 10100, Morocco.; Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET of Rabat, Mohammed V University in Rabat, Rabat 10100, Morocco.
Kria M; Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University in Rabat, Rabat 10100, Morocco.; Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET of Rabat, Mohammed V University in Rabat, Rabat 10100, Morocco.
Lakaal K; Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University in Rabat, Rabat 10100, Morocco.; Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET of Rabat, Mohammed V University in Rabat, Rabat 10100, Morocco.
El-Yadri M; Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET of Rabat, Mohammed V University in Rabat, Rabat 10100, Morocco.
Feddi EM; Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET of Rabat, Mohammed V University in Rabat, Rabat 10100, Morocco.; Institute of Applied Physics, Mohammed VI Polytechnic University, Lot 660, Hay Moulay Rachid Ben Guerir, Ben Guerir 43150, Morocco.
Pedraja Rejas L; Departamento de Ingeniería Industrial y de Sistemas, Universidad de Tarapacá, Casilla 7D, Arica 1000000, Chile.
Pérez LM; Departamento de Física, FACI, Universidad de Tarapacá, Casilla 7D, Arica 1000000, Chile.
Díaz P; Departamento de Ciencias Físicas, Universidad de La Frontera, Casilla 54-D, Temuco 4780000, Chile.
Mora-Ramos ME; Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Ave. Universidad 1001, Cuernavaca 62209, Morelos, Mexico.
Laroze D; Instituto de Alta Investigación, Universidad de Tarapacá, Casilla 7D, Arica 1000000, Chile.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Oct 24; Vol. 23 (21). Date of Electronic Publication: 2022 Oct 24.
Typ publikacji:
Journal Article
MeSH Terms:
Thermodynamics*
Sulfides*
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Structure-based thermodynamics of ion selectivity (Mg ) in the active site of the eukaryotic lariat group II intron from algae Pylaiella littoralis .
Autorzy:
Kumar A; Department of Biosciences and Bioengineering, Indian Institute of Technology Guwahati, Guwahati 781039, Assam, India. .
Satpati P; Department of Biosciences and Bioengineering, Indian Institute of Technology Guwahati, Guwahati 781039, Assam, India. .
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Źródło:
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 Oct 12; Vol. 24 (39), pp. 24192-24202. Date of Electronic Publication: 2022 Oct 12.
Typ publikacji:
Journal Article
MeSH Terms:
Eukaryota*/genetics
Eukaryota*/metabolism
Phaeophyta*/genetics
Phaeophyta*/metabolism
Thermodynamics*
Catalytic Domain ; Cations, Divalent ; Introns ; Metalloproteins/metabolism ; Nucleic Acid Conformation ; RNA ; Sodium ; Solvents ; Water
Czasopismo naukowe
Szczegóły
Tytuł:
Spontaneous Emergence of Transient Chirality in Closed, Reversible Frank-like Deterministic Models.
Autorzy:
Buhse T; Centro de Investigaciones Químicas - IICBA, Universidad Autónoma del Estado de Morelos, Avenida Universidad 1001, 62209, Cuernavaca, Morelos, Mexico. .
Micheau JC; Laboratoire des IMRCP, Université Paul Sabatier, UMR au CNRS No. 5623, F-31062, Toulouse Cedex, France. .
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Źródło:
Origins of life and evolution of the biosphere : the journal of the International Society for the Study of the Origin of Life [Orig Life Evol Biosph] 2022 Sep; Vol. 52 (1-3), pp. 3-20. Date of Electronic Publication: 2022 Jun 10.
Typ publikacji:
Journal Article
MeSH Terms:
Thermodynamics*
Catalysis ; Kinetics ; Stereoisomerism
Czasopismo naukowe
Szczegóły
Tytuł:
Insight into Thermodynamic and Kinetic Profiles in Small-Molecule Optimization.
Autorzy:
Liu W; State Key Laboratory of Natural Medicines and Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing 210009, China.; Department of Medicinal Chemistry, School of Pharmacy, China Pharmaceutical University, Nanjing 210009, China.
Jiang J; State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Lin Y; State Key Laboratory of Natural Medicines and Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing 210009, China.; Department of Medicinal Chemistry, School of Pharmacy, China Pharmaceutical University, Nanjing 210009, China.
You Q; State Key Laboratory of Natural Medicines and Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing 210009, China.; Department of Medicinal Chemistry, School of Pharmacy, China Pharmaceutical University, Nanjing 210009, China.
Wang L; State Key Laboratory of Natural Medicines and Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing 210009, China.; Department of Medicinal Chemistry, School of Pharmacy, China Pharmaceutical University, Nanjing 210009, China.
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Źródło:
Journal of medicinal chemistry [J Med Chem] 2022 Aug 25; Vol. 65 (16), pp. 10809-10847. Date of Electronic Publication: 2022 Aug 15.
Typ publikacji:
Journal Article; Review; Research Support, Non-U.S. Gov't
MeSH Terms:
Thermodynamics*
Kinetics ; Ligands ; Protein Binding ; Structure-Activity Relationship
Czasopismo naukowe
Szczegóły
Tytuł:
Preserving the Integrity of Empirical Force Fields.
Autorzy:
Orr AA; Department of Pharmaceutical Sciences, University of Maryland, Baltimore, Maryland 21201, United States.
Sharif S; Department of Pharmaceutical Sciences, University of Maryland, Baltimore, Maryland 21201, United States.
Wang J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.
MacKerell AD Jr; Department of Pharmaceutical Sciences, University of Maryland, Baltimore, Maryland 21201, United States.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2022 Aug 22; Vol. 62 (16), pp. 3825-3831. Date of Electronic Publication: 2022 Aug 02.
Typ publikacji:
Journal Article; Research Support, N.I.H., Extramural
MeSH Terms:
Thermodynamics*
Czasopismo naukowe
Szczegóły
Tytuł:
A Bond-Energy/Bond-Order and Populations Relationship.
Autorzy:
Zulueta B; Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.
Tulyani SV; Formerly Chemical Engineering Department, University of Massachusetts Amherst,618 North Pleasant Street, Amherst, Massachusetts 01003, United States.
Westmoreland PR; Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695, United States.
Frisch MJ; Gaussian, Inc., Wallingford, Connecticut 06492, United States.
Petersson EJ; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States.
Petersson GA; Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122, United States.; Formerly Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459, United States.
Keith JA; Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.
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Źródło:
Journal of chemical theory and computation [J Chem Theory Comput] 2022 Aug 09; Vol. 18 (8), pp. 4774-4794. Date of Electronic Publication: 2022 Jul 18.
Typ publikacji:
Journal Article
MeSH Terms:
Thermodynamics*
Density Functional Theory ; Molecular Structure
Czasopismo naukowe
Szczegóły
Tytuł:
Comment on the calculation of equilibrium constant and thermodynamic parameters by the distribution coefficient in Environmental Research 203 (2022) 111814.
Autorzy:
Maimaitiniyazi R; School of Life Science, Shanxi Normal University, Shanxi, Taiyuan, 030000, China.
Zhou X; School of Life Science, Shanxi Normal University, Shanxi, Taiyuan, 030000, China. Electronic address: .
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Źródło:
Environmental research [Environ Res] 2022 Jul; Vol. 210, pp. 112958. Date of Electronic Publication: 2022 Feb 18.
Typ publikacji:
Letter
MeSH Terms:
Thermodynamics*
Adsorption
Opinia redakcyjna
Szczegóły
Tytuł:
Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy.
Autorzy:
Spiekermann KA; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Pattanaik L; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Green WH; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
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Źródło:
The journal of physical chemistry. A [J Phys Chem A] 2022 Jun 30; Vol. 126 (25), pp. 3976-3986. Date of Electronic Publication: 2022 Jun 21.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Thermodynamics*
Kinetics
Czasopismo naukowe
Szczegóły
Tytuł:
Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties.
Autorzy:
Boothroyd S; Boothroyd Scientific Consulting Ltd., 71-75 Shelton Street, London WC2H 9JQ, Greater London, U.K.
Madin OC; Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States.
Mobley DL; Department of Chemistry, University of California, Irvine, California 92617, United States.; Department of Pharmaceutical Sciences, University of California, Irvine, California 92617, United States.
Wang LP; Department of Chemistry, University of California, Davis, California 95616, United States.
Chodera JD; Computational & Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States.
Shirts MR; Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States.
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Źródło:
Journal of chemical theory and computation [J Chem Theory Comput] 2022 Jun 14; Vol. 18 (6), pp. 3577-3592. Date of Electronic Publication: 2022 May 09.
Typ publikacji:
Journal Article
MeSH Terms:
Thermodynamics*
Czasopismo naukowe
Szczegóły
Tytuł:
Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation.
Autorzy:
Boothroyd S; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States.; Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States.
Wang LP; Department of Chemistry, The University of California at Davis, Davis, California 95616, United States.
Mobley DL; Departments of Pharmaceutical Sciences and Chemistry, The University of California at Irvine, Irvine, California 92617, United States.
Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States.
Shirts MR; Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States.
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Źródło:
Journal of chemical theory and computation [J Chem Theory Comput] 2022 Jun 14; Vol. 18 (6), pp. 3566-3576. Date of Electronic Publication: 2022 May 04.
Typ publikacji:
Journal Article
MeSH Terms:
Thermodynamics*
Computer Simulation ; Humans
Czasopismo naukowe
Szczegóły
Tytuł:
Best practice for improved accuracy: A critical reassessment of van't Hoff analysis of melt curves.
Autorzy:
Majikes JM; Microsystem and Nanotechnology Division, National Institute of Standards and Technology, Gaithersburg, Maryland. Electronic address: .
Zwolak M; Microsystem and Nanotechnology Division, National Institute of Standards and Technology, Gaithersburg, Maryland.
Liddle JA; Microsystem and Nanotechnology Division, National Institute of Standards and Technology, Gaithersburg, Maryland. Electronic address: .
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Źródło:
Biophysical journal [Biophys J] 2022 Jun 07; Vol. 121 (11), pp. 1986-2001. Date of Electronic Publication: 2022 May 10.
Typ publikacji:
Journal Article
MeSH Terms:
Thermodynamics*
Czasopismo naukowe
Szczegóły
Tytuł:
X-MOL: large-scale pre-training for molecular understanding and diverse molecular analysis.
Autorzy:
Xue D; Translational Medical Center for Stem Cell Therapy and Institute for Regenerative Medicine, Shanghai East Hospital, Bioinformatics Department, School of Life Sciences and Technology, Tongji University, Shanghai 200092, China; Shanghai Research Institute for Intelligent Autonomous Systems, Shanghai 201210, China.
Zhang H; Department of Natural Language Processing, Baidu Inc., Beijing 100085, China.
Chen X; Translational Medical Center for Stem Cell Therapy and Institute for Regenerative Medicine, Shanghai East Hospital, Bioinformatics Department, School of Life Sciences and Technology, Tongji University, Shanghai 200092, China; Shanghai Research Institute for Intelligent Autonomous Systems, Shanghai 201210, China.
Xiao D; Department of Natural Language Processing, Baidu Inc., Beijing 100085, China.
Gong Y; Translational Medical Center for Stem Cell Therapy and Institute for Regenerative Medicine, Shanghai East Hospital, Bioinformatics Department, School of Life Sciences and Technology, Tongji University, Shanghai 200092, China; Shanghai Research Institute for Intelligent Autonomous Systems, Shanghai 201210, China.
Chuai G; Translational Medical Center for Stem Cell Therapy and Institute for Regenerative Medicine, Shanghai East Hospital, Bioinformatics Department, School of Life Sciences and Technology, Tongji University, Shanghai 200092, China; Shanghai Research Institute for Intelligent Autonomous Systems, Shanghai 201210, China.
Sun Y; Department of Natural Language Processing, Baidu Inc., Beijing 100085, China.
Tian H; Department of Natural Language Processing, Baidu Inc., Beijing 100085, China.
Wu H; Department of Natural Language Processing, Baidu Inc., Beijing 100085, China.
Li Y; Department of Natural Language Processing, Baidu Inc., Beijing 100085, China. Electronic address: .
Liu Q; Translational Medical Center for Stem Cell Therapy and Institute for Regenerative Medicine, Shanghai East Hospital, Bioinformatics Department, School of Life Sciences and Technology, Tongji University, Shanghai 200092, China; Shanghai Research Institute for Intelligent Autonomous Systems, Shanghai 201210, China. Electronic address: .
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Źródło:
Science bulletin [Sci Bull (Beijing)] 2022 May 15; Vol. 67 (9), pp. 899-902. Date of Electronic Publication: 2022 Feb 01.
Typ publikacji:
Letter
MeSH Terms:
Thermodynamics*
Models, Molecular
Opinia redakcyjna
Szczegóły
Tytuł:
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods.
Autorzy:
Spicher S; Mulliken Center for Theoretical Chemistry, Institute of Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany.
Plett C; Mulliken Center for Theoretical Chemistry, Institute of Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany.
Pracht P; Mulliken Center for Theoretical Chemistry, Institute of Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany.
Hansen A; Mulliken Center for Theoretical Chemistry, Institute of Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany.
Grimme S; Mulliken Center for Theoretical Chemistry, Institute of Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany.
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Źródło:
Journal of chemical theory and computation [J Chem Theory Comput] 2022 May 10; Vol. 18 (5), pp. 3174-3189. Date of Electronic Publication: 2022 Apr 28.
Typ publikacji:
Journal Article
MeSH Terms:
Thermodynamics*
Molecular Conformation ; Solutions ; Solvents/chemistry ; Static Electricity
Czasopismo naukowe
Szczegóły
Tytuł:
Active Mechanical Threading by a Molecular Motor.
Autorzy:
Bach NN; Friedrich-Alexander-Universität Erlangen-Nürnberg, Department of Chemistry and Pharmacy, Nikolaus-Fiebiger-Str. 10, 91058, Erlangen, Germany.
Josef V; Friedrich-Alexander-Universität Erlangen-Nürnberg, Department of Chemistry and Pharmacy, Nikolaus-Fiebiger-Str. 10, 91058, Erlangen, Germany.
Maid H; Friedrich-Alexander-Universität Erlangen-Nürnberg, Department of Chemistry and Pharmacy, Nikolaus-Fiebiger-Str. 10, 91058, Erlangen, Germany.
Dube H; Friedrich-Alexander-Universität Erlangen-Nürnberg, Department of Chemistry and Pharmacy, Nikolaus-Fiebiger-Str. 10, 91058, Erlangen, Germany.
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Źródło:
Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2022 May 02; Vol. 61 (19), pp. e202201882. Date of Electronic Publication: 2022 Mar 04.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Thermodynamics*
Rotation
Czasopismo naukowe
Szczegóły
Wyświetlanie 1-20 z 549306

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