Works matching DE "GIBBS' energy diagram"
Results: 281
Elucidating Heavy‐Atom‐Tunneling Kinetics in the Cope Rearrangement of Semibullvalene.
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- Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202401000
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- Article
Intramolecular Cyclization and a Retro‐Ene Reaction Enable the Rapid Fragmentation of a Vitamin B<sub>1</sub>‐Derived Breslow Intermediate.
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- Chemistry - A European Journal, 2024, v. 30, n. 52, p. 1, doi. 10.1002/chem.202401106
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- Article
Deciphering the Primary Role of Au⋅⋅⋅H−X Hydrogen Bonding in Gold Catalysis.
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- Angewandte Chemie, 2023, v. 135, n. 41, p. 1, doi. 10.1002/ange.202310314
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- Article
Dynamics of Meso–Chiral Interconversion in a Butterfly‐Shape Overcrowded Alkene Rotor Tunable by Solvent Properties.
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- Angewandte Chemie, 2021, v. 133, n. 30, p. 16602, doi. 10.1002/ange.202102719
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- Article
Dynamic Features of Transition States for β‐Scission Reactions of Alkenes over Acid Zeolites Revealed by AIMD Simulations.
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- Angewandte Chemie, 2020, v. 132, n. 43, p. 19100, doi. 10.1002/ange.202006065
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- Article
Predicting Blood–Brain Barrier Permeation of Erlotinib and JCN037 by Molecular Simulation.
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- Journal of Membrane Biology, 2023, v. 256, n. 2, p. 147, doi. 10.1007/s00232-022-00274-6
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- Article
The Interaction of Flavonols with Membrane Components: Potential Effect on Antioxidant Activity.
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- 2020
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- journal article
ADSORPTION PHENOMENA AT THE INTERFACE BETWEEN MERCURY AND SOLUTIONS CONTAINING CHOLINE CHLORIDE, ETHYLENE GLYCOL AND WATER.
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- Issues of Chemistry & Chemical Technology / Voprosy Khimii & Khimicheskoi Tekhnologii, 2021, v. 5, p. 50, doi. 10.32434/0321-4095-2021-138-5-50-58
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- Article
An indirect model for sintering thermodynamics.
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- Turkish Journal of Chemistry, 2016, v. 40, n. 5, p. 841, doi. 10.3906/kim-1603-61
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- Article
Can One Predict a Drop Contact Angle?
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- Advanced Materials Interfaces, 2021, v. 8, n. 21, p. 1, doi. 10.1002/admi.202101005
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- Article
Artificial Neural Network (ANN) approach to copper biosorption process.
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- Sakarya University Journal of Science (SAUJS) / Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2016, v. 20, n. 3, p. 433, doi. 10.16984/saufenbilder.25723
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- Article
And they're out of the gate...
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- Journal of Physiology, 2021, v. 599, n. 13, p. 3259, doi. 10.1113/JP281784
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- Article
Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-69816-3
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- Article
A hybrid quantum computing pipeline for real world drug discovery.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-67897-8
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- Article
Computational screening combined with well-tempered metadynamics simulations identifies potential TMPRSS2 inhibitors.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-65296-7
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- Article
System-agnostic prediction of pharmaceutical excipient miscibility via computing-as-a-service and experimental validation.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-65978-2
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- Article
Identification of Marine Compounds Inhibiting NF-κBInducing Kinase Through Molecular Docking and Molecular Dynamics Simulations.
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- Biomolecules (2218-273X), 2024, v. 14, n. 12, p. 1490, doi. 10.3390/biom14121490
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- Article
The Iron Maiden. Cytosolic Aconitase/IRP1 Conformational Transition in the Regulation of Ferritin Translation and Iron Hemostasis.
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- Biomolecules (2218-273X), 2021, v. 11, n. 9, p. 1329, doi. 10.3390/biom11091329
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- Article
"Surprise" and the Bayesian Brain: Implications for Psychotherapy Theory and Practice.
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- Frontiers in Psychology, 2019, p. N.PAG, doi. 10.3389/fpsyg.2019.00592
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- Article
Calorimetric Study of Micelle Formation of Alkylammonium Chlorides in Water.
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- Journal of Oleo Science, 2018, v. 67, n. 11, p. 1417, doi. 10.5650/jos.ess18007
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- Article
Effect of cyclo-olefin copolymer loading on kinetics, thermodynamics and model of linear low density polyethylene crystallinity.
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- Progress in Rubber, Plastics & Recycling Technology, 2018, v. 34, n. 1, p. 55, doi. 10.1177/147776061803400104
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- Article
Effect of N, N-M-phenylenebismaleimide on Thermodynamics Properties of Epoxidised Natural Rubber by Using Differential Scanning Calorimeter.
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- Progress in Rubber, Plastics & Recycling Technology, 2014, v. 30, n. 3, p. 169, doi. 10.1177/147776061403000304
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- Article
On Concentration Inequalities and Their Applications for Gibbs Measures in Lattice Systems.
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- Journal of Statistical Physics, 2017, v. 169, n. 3, p. 504, doi. 10.1007/s10955-017-1884-x
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- Article
Representation and Poly-time Approximation for Pressure of $$\mathbb {Z}^2$$ Lattice Models in the Non-uniqueness Region.
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- Journal of Statistical Physics, 2016, v. 162, n. 4, p. 1031, doi. 10.1007/s10955-015-1433-4
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- Article
ERD: a fast and reliable tool for RNA design including constraints.
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- BMC Bioinformatics, 2015, v. 16, n. 1, p. 369, doi. 10.1186/s12859-014-0444-5
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- Article
Energy Additivity Approaches to QSPR Modeling in Estimation of Dynamic Viscosity of Fatty Acid Methyl Ester and Biodiesel.
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- Journal of the American Oil Chemists' Society (JAOCS), 2016, v. 93, n. 10, p. 1407, doi. 10.1007/s11746-016-2874-x
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- Article
Free energy profile of permeation of Entecavir through Hepatitis B virus capsid studied by molecular dynamics calculation.
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- Pure & Applied Chemistry, 2020, v. 92, n. 10, p. 1585, doi. 10.1515/pac-2020-0109
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- Article
An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling.
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- Pure & Applied Chemistry, 2017, v. 89, n. 5, p. 597, doi. 10.1515/pac-2016-1107
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- Article
Microkinetic modelling in computational homogeneous catalysis and beyond.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03044-2
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- Article
Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1792-6
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- Article
Reaction pathway for cocaine hydrolase-catalyzed hydrolysis of (+)-cocaine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1788-2
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- Article
Metrics on diagram groups and uniform embeddings in a Hilbert space.
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- Commentarii Mathematici Helvetici, 2006, v. 81, n. 4, p. 911, doi. 10.4171/cmh/80
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- Article
Study of the structure and properties of SiC ceramics.
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- Physical Sciences & Technology, 2022, v. 9, n. 2, p. 25, doi. 10.26577/phst.2022.v9.i2.04
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- Article
Stochastic approximation Monte Carlo Gibbs sampling for structural change inference in a Bayesian heteroscedastic time series model.
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- Journal of Applied Statistics, 2014, v. 41, n. 10, p. 2157, doi. 10.1080/02664763.2014.909782
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- Article
Thermodynamic Analysis of Fuel Oil Blended Stock (FOBS) to Light Hydrocarbon.
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- CET Journal - Chemical Engineering Transactions, 2021, v. 89, p. 481, doi. 10.3303/CET2189081
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- Article
Discrete Excess Gibbs-energy Modeling Approach Based on Clusters of Molecules.
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- CET Journal - Chemical Engineering Transactions, 2021, v. 86, p. 1279, doi. 10.3303/CET2186214
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- Article
Optimization of Glycerol Gasification Process in Supercritical Water using Thermodynamic Approach.
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- CET Journal - Chemical Engineering Transactions, 2021, v. 86, p. 847, doi. 10.3303/CET2186142
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- Article
Phase Equilibria in the Formation of Hydrates in Methane or Carbon Dioxide + Water Systems Using Isofugacity and Gibbs Energy Minimization.
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- CET Journal - Chemical Engineering Transactions, 2020, v. 80, p. 169, doi. 10.3303/CET2080029
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- Article
Use of the Surface Methodology in the Thermodynamic Evaluation of Glycerol Supercritical Water Gasification Systems.
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- CET Journal - Chemical Engineering Transactions, 2019, v. 74, p. 1225, doi. 10.3303/CET1974205
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- Publication type:
- Article
Phase boundary and electric field induced polarization rotation in lead-free Ba(Zr<sub>0.2</sub>Ti<sub>0.8</sub>)O<sub>3</sub>-(Ba<sub>0.7</sub>Ca<sub>0.3</sub>)TiO<sub>3</sub>.
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- Phase Transitions, 2020, v. 93, n. 7, p. 666, doi. 10.1080/01411594.2020.1770755
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- Article
Thermodynamical properties of Zr-based bulk metallic glasses.
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- Phase Transitions, 2015, v. 88, n. 11, p. 1137, doi. 10.1080/01411594.2015.1053884
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- Article
Insights into the Activation Mode of α‐Carbonyl Sulfoxonium Ylides in Rhodium‐Catalyzed C−H Activation: A Theoretical Study.
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- ChemistryOpen, 2022, v. 11, n. 7, p. 1, doi. 10.1002/open.202100254
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- Article
Reactivity of Coinage Metal Hydrides for the Production of H<sub>2</sub> Molecules.
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- ChemistryOpen, 2021, v. 10, n. 8, p. 724, doi. 10.1002/open.202100108
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- Article
Critical Assessment 5: Thermodynamic data for vacancies.
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- Materials Science & Technology, 2014, v. 30, n. 14, p. 1715, doi. 10.1179/1743284714Y.0000000589
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- Article
Experimental investigation and thermodynamic calculation of Bi-Ga-Sb phase diagram.
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- Materials Science & Technology, 2011, v. 27, n. 5, p. 884, doi. 10.1179/174328409X430537
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- Article
Thermodynamic Analysis of the Formation of C Isomers in the Alkylation of Isobutane by Olefins.
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- Chemistry & Technology of Fuels & Oils, 2017, v. 52, n. 6, p. 646, doi. 10.1007/s10553-017-0756-z
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- Article
Calculation of Thermodynamic Parameters for Producing the High-Octane Component from a Butane-Butylene Fraction Based on Thermobaric Dependences and an Informative Model.
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- Chemistry & Technology of Fuels & Oils, 2016, v. 52, n. 5, p. 506, doi. 10.1007/s10553-016-0737-7
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- Article
Predicting Thermodynamic Behaviors of Non-Protein Amino Acids as a Function of Temperature and pH.
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- Origins of Life & Evolution of the Biosphere, 2016, v. 46, n. 1, p. 3, doi. 10.1007/s11084-015-9457-y
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- Article
Effects of presenilin-1 familial Alzheimer's disease mutations on γ-secretase activation for cleavage of amyloid precursor protein.
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- Communications Biology, 2023, v. 6, n. 1, p. 1, doi. 10.1038/s42003-023-04539-1
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- Article
Binding free energy of protein/ligand complexes calculated using dissociation Parallel Cascade Selection Molecular Dynamics and Markov state model.
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- Biophysics & Physicobiology, 2021, v. 18, n. 1, p. 305, doi. 10.2142/biophysico.bppb-v18.037
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- Article