Works matching DE "GIBBS' energy diagram"
Results: 275
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
Effect of Ultrasonic Treatment on the Properties of Pyrophyllite and Thermodynamic and Kinetic Regularities of its Intercalation with Lithium.
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- Materials Science, 2014, v. 50, n. 1, p. 109, doi. 10.1007/s11003-014-9698-3
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- Article
A Method for Reverse Engineering UML Use Case Model for Websites.
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- Information Technology & Control, 2018, v. 47, n. 4, p. 623, doi. 10.5755/j01.itc.47.4.21264
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- Article
On the mesoscopic description of locally nonequilibrium solidification of pure substances.
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- JETP Letters, 2015, v. 101, n. 2, p. 136, doi. 10.1134/S0021364015020101
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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
Computational prediction and functional analysis of arsenic-binding proteins in human cells.
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- Quantitative Biology, 2019, v. 7, n. 3, p. 182, doi. 10.1007/s40484-019-0169-6
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- Article
Free energy along drug-protein binding pathways interactively sampled in virtual reality.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-43523-x
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- Article
Free energy along drug-protein binding pathways interactively sampled in virtual reality.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-43523-x
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- Article
Addendum: Sensing the allosteric force.
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- Nature Communications, 2023, v. 14, p. 1, doi. 10.1038/s41467-023-37893-z
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- Article
COMPARISON OF TEXTILE DYE ADSORPTION PROPERTIES OF LOW-COST BIOWASTE ADSORBENTS.
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- Journal of Textiles & Engineers / Tekstil ve Mühendis, 2017, v. 24, n. 107, p. 181, doi. 10.7216/1300759920172410706
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- Article
Optimal reaction coordinates.
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- WIREs: Computational Molecular Science, 2016, v. 6, n. 6, p. 748, doi. 10.1002/wcms.1276
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- Article
A Nonlinear Magneto-Mechanical Coupled Constitutive Model for the Magnetostrictive Material Galfenol.
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- Computers, Materials & Continua, 2018, v. 54, n. 3, p. 209, doi. 10.3970/cmc.2018.054.209
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- Article
Molecular Bases and Specificity behind the Activation of the Immune System OAS/RNAse L Pathway by Viral RNA.
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- Viruses (1999-4915), 2024, v. 16, n. 8, p. 1246, doi. 10.3390/v16081246
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- Article
A DFT Study on the Mechanism and Origin of Regioselectivity in the Rhodium/Diene‐Catalyzed Ring‐Opening Reactions of C1‐Substituted Oxabenzonorbornadienes with Arylboronic Acids.
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- European Journal of Organic Chemistry, 2021, v. 2021, n. 12, p. 1901, doi. 10.1002/ejoc.202100093
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- Article
On the Origin of Regioselectivity in Palladium-Catalyzed Oxidation of Glucosides.
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- European Journal of Organic Chemistry, 2021, v. 2021, n. 4, p. 632, doi. 10.1002/ejoc.202001453
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- Article
Synthesis, Surface and Antimicrobial Activity of Piperidine-Based Sulfobetaines.
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- Journal of Surfactants & Detergents, 2017, v. 20, n. 1, p. 151, doi. 10.1007/s11743-016-1906-8
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- Article
A Linear Diffusion Model of Adsorption Kinetics at Fluid/Fluid Interfaces.
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- Journal of Surfactants & Detergents, 2016, v. 19, n. 2, p. 297, doi. 10.1007/s11743-016-1789-8
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- Article
Synthesis and Interfacial Activity of Novel Heterogemini Sulfobetaines in Aqueous Solution.
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- Journal of Surfactants & Detergents, 2015, v. 18, n. 3, p. 477, doi. 10.1007/s11743-014-1663-5
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- Article
Cationic Imidazolium Monomeric Surfactants: Their Synthesis and Surface Active Properties.
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- Journal of Surfactants & Detergents, 2014, v. 17, n. 2, p. 269, doi. 10.1007/s11743-013-1527-4
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- Article
Determination of Phase Stability of Elemental Boron.
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- Angewandte Chemie International Edition, 2015, v. 54, n. 12, p. 3626, doi. 10.1002/anie.201409169
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- Article
Free energy profile of the substrate‐induced occlusion of the human serotonin transporter.
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- Journal of Neurochemistry, 2024, v. 168, n. 9, p. 1993, doi. 10.1111/jnc.16061
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- Article
Permeation pathway of two hydrophobic carbon nanoparticles across a lipid bilayer.
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- Journal of Chemical Sciences, 2021, v. 133, n. 4, p. 1, doi. 10.1007/s12039-021-01968-5
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- Article
EDIBLE THERMODYNAMICS.
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- CEE: Chemical Engineering Education, 2021, v. 55, n. 3, p. 134
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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
Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01481-6
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- Article
Silicon-, Nitrogen-Doped Single-Walled Carbon Nanotubes as Oxygen Reduction Reaction Catalysts.
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- Russian Journal of General Chemistry, 2022, v. 92, n. 11, p. 2458, doi. 10.1134/S1070363222110305
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- Article
Effects of Site Geometry and Local Composition on Hydrogenation of Surface Carbon to Methane on Ni, Co, and NiCo Catalysts.
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- Catalysts (2073-4344), 2022, v. 12, n. 11, p. 1380, doi. 10.3390/catal12111380
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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
Dynamic Properties of Water Confined in Graphene-Based Membrane: A Classical Molecular Dynamics Simulation Study.
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- Membranes, 2019, v. 9, n. 12, p. 165, doi. 10.3390/membranes9120165
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- Article
The Energetics of Fermentation in Natural Settings.
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- Geomicrobiology Journal, 2019, v. 36, n. 6, p. 492, doi. 10.1080/01490451.2019.1573278
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- Article
Comparison of Thermodynamic Parameters and Corrosion Behaviors of Ti<sub>50</sub>Ni<sub>25</sub>Nb<sub>25</sub> and Ti<sub>50</sub>Ni<sub>25</sub>Ta<sub>25</sub> Shape Memory Alloys.
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- Physics of Metals & Metallography, 2022, v. 123, n. 14, p. 1427, doi. 10.1134/S0031918X21101130
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- Article
On Vitrification Driving Force as a Perspective Glass-Forming Ability Criterion for Metallic Glasses.
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- Physics of Metals & Metallography, 2022, v. 123, n. 12, p. 1369, doi. 10.1134/S0031918X21100677
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- Article
Thermodynamic Properties Prediction of Fe–Al–Ti Alloys Based on Atom and Molecule Coexistence Theory.
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- Physics of Metals & Metallography, 2022, v. 123, n. 12, p. 1287, doi. 10.1134/S0031918X21100604
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- Article
The calculus of thermodynamical formalism.
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- Journal of the European Mathematical Society (EMS Publishing), 2018, v. 20, n. 10, p. 2357, doi. 10.4171/JEMS/814
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- Article
The Effect of Interfacial Element Partitioning on Ferrite and Bainite Formation.
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- JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2016, v. 68, n. 5, p. 1320, doi. 10.1007/s11837-016-1848-7
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- Article
Near-reversible efficient image resizing for devices supporting different spatial resolutions.
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- Journal of Supercomputing, 2017, v. 73, n. 7, p. 3021, doi. 10.1007/s11227-016-1880-y
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- Article
Large Deviations for Gibbs Measures with Singular Hamiltonians and Emergence of Kähler-Einstein Metrics.
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- Communications in Mathematical Physics, 2017, v. 354, n. 3, p. 1133, doi. 10.1007/s00220-017-2926-6
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- Article
Characteristics and mechanisms of Cu(II) sorption from aqueous solution by using bioflocculant MBFR10543.
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- Applied Microbiology & Biotechnology, 2015, v. 99, n. 1, p. 229, doi. 10.1007/s00253-014-6103-y
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- Article
ORTHOGONAL PHOTOCHEMISTRYELECTROCHEMISTRY WITH MOLECULAR MACHINES.
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- New Frontiers in Chemistry, 2018, v. 27, n. 1, p. 48
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- Article
Inhibiting the Laydown of Polymeric Carbon and Simultaneously Promoting Its Facile Burn-Off during the Industrial-Scale Production of Hydrogen with Nickel-Based Catalysts: Insights from Ab Initio Calculations.
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- Nanomaterials (2079-4991), 2023, v. 13, n. 1, p. 40, doi. 10.3390/nano13010040
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- Article
N-Doped CrS 2 Monolayer as a Highly-Efficient Catalyst for Oxygen Reduction Reaction: A Computational Study.
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- Nanomaterials (2079-4991), 2022, v. 12, n. 17, p. 3012, doi. 10.3390/nano12173012
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- Article
First Steps towards Understanding the Non-Linear Impact of Mg on Calcite Solubility: A Molecular Dynamics Study.
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- Minerals (2075-163X), 2021, v. 11, n. 4, p. 407, doi. 10.3390/min11040407
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- Article
Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study.
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- Minerals (2075-163X), 2021, v. 11, n. 1, p. 62, doi. 10.3390/min11010062
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- Article
Glass: Kohlrausch exponent, fragility, anharmonicity.
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- European Physical Journal E -- Soft Matter, 2012, v. 35, n. 4, p. 1, doi. 10.1140/epje/i2012-12026-9
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- Article
The role of memory-dependent friction and solvent viscosity in isomerization kinetics in viscogenic media.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-48016-7
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- Article
Considering a Threshold Energy in Reactive Transport Modeling of Microbially Mediated Redox Reactions in an Arsenic-Affected Aquifer.
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- Water (20734441), 2018, v. 10, n. 1, p. 90, doi. 10.3390/w10010090
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- Article
Analysis of Urban Drainage Networks Using Gibbs' Model: A Case Study in Seoul, South Korea.
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- 2015
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- Publication type:
- Case Study