Works matching DE "GIBBS' energy diagram"
Results: 282
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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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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High‐Efficiency Reactive Oxygen Species Generation by Multiphase and TiO<sub>6</sub> Distortion‐Mediated Superior Piezocatalysis in Perovskite Ferroelectrics.
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- Advanced Functional Materials, 2023, v. 33, n. 9, p. 1, doi. 10.1002/adfm.202210726
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Identifying Active Sites of Nitrogen‐Doped Carbon Materials for the CO<sub>2</sub> Reduction Reaction.
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- Advanced Functional Materials, 2018, v. 28, n. 21, p. 1, doi. 10.1002/adfm.201800499
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Amphiphilic fluorinated block-copolymer coating for the preparation of hydrophobic porous materials.
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- Journal of Polymer Research, 2018, v. 25, n. 9, p. 1, doi. 10.1007/s10965-018-1602-7
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Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation study.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 12, p. 1261, doi. 10.1007/s10822-020-00348-4
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Free energy calculation of titin Ig81 from SMD simulations using Jarzynskis equality.
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- Journal of Molecular Science, 2024, v. 40, n. 6, p. 552, doi. 10.13563/j.cnki.jmolsci.2024.06.128
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Exploring the Possibility of Excited State Keto‐Enolate Transformation of the Oxyluciferin‐Luciferase Complex with QM/MM Free Energy Simulations.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 804, doi. 10.1002/cptc.201900114
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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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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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Free energy profile for unwrapping outer superhelical turn of CENP-A nucleosome.
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- Biophysics & Physicobiology, 2019, v. 16, n. 1, p. 337, doi. 10.2142/biophysico.16.0_337
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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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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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Physico-chemical studies of DL-alanine in aqueous sodium nitrate solution.
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- Russian Journal of General Chemistry, 2015, v. 85, n. 1, p. 162, doi. 10.1134/S1070363215010284
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Quantum-chemical simulation of the synthesis of structural fragments of humic substances analogs.
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- Russian Journal of General Chemistry, 2014, v. 84, n. 5, p. 848, doi. 10.1134/S1070363214050119
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Study of the state of uranogermanates M(HGeUO)·6HO in Aqueous Solutions (M = Mn, Co, Ni, Cu, Zn).
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- Russian Journal of General Chemistry, 2013, v. 83, n. 11, p. 1976, doi. 10.1134/S1070363213110029
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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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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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Thermodynamic Stability Areas of Polyvanadates of Alkaline Earth Metals.
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- Journal of Chemistry, 2019, p. 1, doi. 10.1155/2019/7091781
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A method to predict fatigue crack initiation in metals using dislocation dynamics.
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- Corrosion Reviews, 2017, v. 35, n. 4/5, p. 325, doi. 10.1515/corrrev-2017-0045
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Investigation of the free energy profiles of amantadine and rimantadine in the AM2 binding pocket.
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- European Biophysics Journal, 2016, v. 45, n. 1, p. 63, doi. 10.1007/s00249-015-1077-y
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Molecular Dynamics Simulation of 2-Benzimidazolyl-Urea with DPPC Lipid Membrane and Comparison with a Copper(II) Complex Derivative.
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- Membranes, 2021, v. 11, n. 10, p. 743, doi. 10.3390/membranes11100743
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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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The Role of Counterions in Intermolecular Radical Coupling of Ru-bda Catalysts.
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- Topics in Catalysis, 2022, v. 65, n. 1-4, p. 383, doi. 10.1007/s11244-021-01492-3
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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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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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Holistic Approach for Studying Planetary Hydrospheres: Gibbs Representation of Ices Thermodynamics, Elasticity, and the Water Phase Diagram to 2,300 MPa.
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- Journal of Geophysical Research. Planets, 2020, v. 125, n. 1, p. N.PAG, doi. 10.1029/2019JE006176
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Kinetics and Thermodynamics of DNA Processing by Wild Type DNA-Glycosylase Endo III and Its Catalytically Inactive Mutant Forms.
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- Genes, 2018, v. 9, n. 4, p. 190, doi. 10.3390/genes9040190
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Calorimetric Study of Natural Basic Copper Phosphate—Pseudomalachite.
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- Geochemistry International, 2018, v. 56, n. 5, p. 484, doi. 10.1134/S001670291805004X
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Li-Tosudite: X-Ray Diffraction, IR Spectroscopic, Thermal, and Thermochemical Studies.
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- Geochemistry International, 2018, v. 56, n. 3, p. 234, doi. 10.1134/S0016702918030059
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Estimation of the standard thermodynamic potentials of framework Ca-aluminosilicates by linear programming.
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- Geochemistry International, 2014, v. 52, n. 9, p. 788, doi. 10.1134/S0016702914090031
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- Article
Enhanced Sampling Molecular Dynamics Simulations Reveal Transport Mechanism of Glycoconjugate Drugs through GLUT1.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 10, p. 5486, doi. 10.3390/ijms25105486
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Mechanism of Action of Antitumor Au(I) N-Heterocyclic Carbene Complexes: A Computational Insight on the Targeting of TrxR Selenocysteine.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 5, p. 2625, doi. 10.3390/ijms25052625
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Atrazine Desorption Mechanism from an Hydrated Calcium Montmorillonite—A DFT Molecular Dynamics Study.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 3, p. 1604, doi. 10.3390/ijms25031604
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Free Energy Barriers for Passive Drug Transport through the Mycobacterium tuberculosis Outer Membrane: A Molecular Dynamics Study.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 2, p. 1006, doi. 10.3390/ijms25021006
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Free Energy Profile for the Complete Transport of Nonpolar Molecules through a Carbon Nanotube.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 19, p. 14565, doi. 10.3390/ijms241914565
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Significance of Astragaloside IV from the Roots of Astragalus mongholicus as an Acetylcholinesterase Inhibitor—From the Computational and Biomimetic Analyses to the In Vitro and In Vivo Studies of Safety.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 11, p. 9152, doi. 10.3390/ijms24119152
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Protein Unfolding—Thermodynamic Perspectives and Unfolding Models.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 6, p. 5457, doi. 10.3390/ijms24065457
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Unraveling the Nature of Hydrogen Bonds of "Proton Sponges" Based on Car-Parrinello and Metadynamics Approaches.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 2, p. 1542, doi. 10.3390/ijms24021542
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Hydrolysis Mechanism of Carbamate Methomyl by a Novel Esterase PestE: A QM/MM Approach.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 1, p. 433, doi. 10.3390/ijms24010433
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DFT Simulation-Based Design of 1T-MoS 2 Cathode Hosts for Li-S Batteries and Experimental Evaluation.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 24, p. 15608, doi. 10.3390/ijms232415608
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Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 23, p. 14515, doi. 10.3390/ijms232314515
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Mechanistic Insight into Permeation of Plasma-Generated Species from Vacuum into Water Bulk.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 11, p. 6330, doi. 10.3390/ijms23116330
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Quest for the Molecular Basis of Improved Selective Toxicity of All-Trans Isomers of Aromatic Heptaene Macrolide Antifungal Antibiotics.
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- International Journal of Molecular Sciences, 2021, v. 22, n. 18, p. 10108, doi. 10.3390/ijms221810108
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Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 17, p. 6151, doi. 10.3390/ijms21176151
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Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 17, p. 6222, doi. 10.3390/ijms21176222
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Elucidating the Structural Basis of the Intracellular pH Sensing Mechanism of TASK-2 K<sub>2</sub>P Channels.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 2, p. 1, doi. 10.3390/ijms21020532
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Racemization of the Succinimide Intermediate Formed in Proteins and Peptides: A Computational Study of the Mechanism Catalyzed by Dihydrogen Phosphate Ion.
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- International Journal of Molecular Sciences, 2016, v. 17, n. 10, p. 1698, doi. 10.3390/ijms17101698
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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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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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