Works matching DE "GIBBS' free energy"
Results: 3083
The denitrification characteristics of Na<sub>2</sub>S<sub>2</sub>O<sub>8</sub> solution in a falling film reactor.
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- Environmental Technology, 2025, v. 46, n. 7, p. 1138, doi. 10.1080/09593330.2024.2376292
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- Article
Study of Ammonium Adsorption Mechanism in Hydrothermalized Pahae Natural Zeolites: Kinetic and Isotherm Adsorption, and Thermodynamics.
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- Trends in Sciences, 2025, v. 22, n. 2, p. 1, doi. 10.48048/tis.2025.8993
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Fullerene (C<sub>24</sub>) as a Nano-carrier, Adsorbent, and Sensor for the Drug Delivery, Removal, and Detection of Fosfomycin: DFT Studies.
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- International Journal of New Chemistry, 2025, v. 12, n. 2, p. 159, doi. 10.22034/ijnc.2024.715922
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Microstructure development and nanoindentation behaviour of annealed Ni-P-Ti coatings.
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- Surface Engineering, 2021, v. 37, n. 4, p. 527, doi. 10.1080/02670844.2020.1794212
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Characterisation of multiphase ceramic coatings fabricated via laser in situ reaction technology.
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- Surface Engineering, 2018, v. 34, n. 4, p. 301, doi. 10.1080/02670844.2017.1315484
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- Article
Thermo Acoustical Analysis of Nickel Sulfamate with DMSO at Varying Temperatures Using Ultrasonic Techniques.
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- Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202200003
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An Investigation in the Binary Mixture of N‐Butyl Acetate with CCl<sub>4</sub> using Ultrasonic Techniques.
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- Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202200001
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Microphase Separation in the Bulk in ABA Triblock Copolymer-based Model Conetworks: Effects of Core Crowding and Loop Formation.
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- Macromolecular Theory & Simulations, 2013, v. 22, n. 6, p. 323, doi. 10.1002/mats.201300001
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Investigation of structure, optoelectronic, and thermodynamic properties of gallium-based perovskites GaMF<sub>3</sub> (M = Ca, and Cd) for solar cell applications.
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- Optical & Quantum Electronics, 2024, v. 56, n. 9, p. 1, doi. 10.1007/s11082-024-07354-y
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A DFT study of the structural, optoelectronic, elastic, and thermodynamic properties of the tetragonal monochalcogenide InTe.
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- Optical & Quantum Electronics, 2024, v. 56, n. 8, p. 1, doi. 10.1007/s11082-024-07270-1
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Tunable spectroscopic, electronic and thermal characteristics of PS/Nb<sub>5</sub>Si<sub>3</sub>/ZnS nanostructures for optics and potential nanodevices.
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- Optical & Quantum Electronics, 2023, v. 55, n. 1, p. 1, doi. 10.1007/s11082-022-04273-8
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- Article
X-ray diffraction/Calorimetry coupling.
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- Journal of Thermal Analysis & Calorimetry, 2003, v. 74, n. 3, p. 723, doi. 10.1023/B:JTAN.0000011004.45180.0a
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Low-temperature heat capacity of α and γ polymorphs of glycine.
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- Journal of Thermal Analysis & Calorimetry, 2003, v. 74, n. 1, p. 109, doi. 10.1023/A:1026377703260
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- Article
Phenomenological Kineticsan; an alternative approach.
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- Journal of Thermal Analysis & Calorimetry, 2003, v. 72, n. 3, p. 885, doi. 10.1023/A:1025026517253
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Thermodynamical modeling of silicon carbide synthesis in thermal plasma.
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- Journal of Thermal Analysis & Calorimetry, 2003, v. 72, n. 1, p. 35, doi. 10.1023/a:1023943030263
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- Article
n-alkylmonoamine into crystalline lamellar titanium phenylphosphonate.
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- Journal of Thermal Analysis & Calorimetry, 2003, v. 71, n. 2, p. 459, doi. 10.1023/A:1022891523593
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- Article
Adsorption profile and thermodynamic parameters of the preconcentration of Eu(III) on 2-thenoyltrifluoroacetone loaded polyurethane (PUR) foam.
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- Journal of Radioanalytical & Nuclear Chemistry, 2003, v. 256, n. 1, p. 73, doi. 10.1023/A:1023300109423
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Connecting De Donder's equation with the differential changes of thermodynamic potentials: understanding thermodynamic potentials.
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- Foundations of Chemistry, 2024, v. 26, n. 2, p. 275, doi. 10.1007/s10698-024-09507-z
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Deciphering the physical meaning of Gibbs's maximum work equation.
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- Foundations of Chemistry, 2024, v. 26, n. 1, p. 179, doi. 10.1007/s10698-024-09503-3
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Book review of Paul Sen's, "Einstein's Fridge. How the difference between hot and cold explains the universe" ISBN: 978-1-5011-8130-6.
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- 2023
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- Book Review
Brick by brick: The historical and theoretical foundations of thermodynamics Robert T. Hanlon Oxford University Press, Oxford 2020 pp xx + 646.
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- 2022
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- Book Review
Kinetic and thermodynamic studies on the thermal inactivation of lipase immobilized on glutaraldehyde-activated rice husk silica.
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- Biotechnology Letters, 2024, v. 46, n. 1, p. 85, doi. 10.1007/s10529-023-03449-w
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Oligo replication advantage driven by GC content and Gibbs free energy.
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- Biotechnology Letters, 2022, v. 44, n. 10, p. 1189, doi. 10.1007/s10529-022-03295-2
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A revisit to the Gibbs dividing surfaces and helium adsorption.
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- Adsorption, 2011, v. 17, n. 6, p. 955, doi. 10.1007/s10450-011-9374-y
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Freezing of Lennard-Jones fluid in cylindrical nanopores under tensile conditions.
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- Adsorption, 2007, v. 13, n. 3/4, p. 191, doi. 10.1007/s10450-007-9066-9
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Interface characterization and formation mechanism of Al/Ti dissimilar joints of refill friction stir spot welding.
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- International Journal of Advanced Manufacturing Technology, 2023, v. 126, n. 3/4, p. 1539, doi. 10.1007/s00170-023-11226-2
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- Article
Effect of B<sub>4</sub>C on CBN/CuSnTi laser cladding grinding tool.
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- International Journal of Advanced Manufacturing Technology, 2022, v. 119, n. 9/10, p. 6307, doi. 10.1007/s00170-021-08460-x
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Mass transfer and flow in additive manufacturing of a spherical component.
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- International Journal of Advanced Manufacturing Technology, 2018, v. 96, n. 9-12, p. 3711, doi. 10.1007/s00170-017-1483-7
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- Article
Exploring host–guest interactions of bis(4-nitrophenyl)squaramide with halide anions: a computational investigation in the gas-phase and solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 8, p. 1, doi. 10.1007/s00214-024-03137-6
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Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03066-w
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Theoretical insights into benzophenone pollutants removal from aqueous solutions using graphene oxide nanosheets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03076-8
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- Article
Study of the hydrogen evolution properties of cluster Co<sub>n</sub>MoS (n = 1–5) using density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02943-0
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Computational investigation on mechanisms and kinetics of gas-phase reactions of 4-hydroxy-2-pentanone (4H2P) with hydroxyl radicals and subsequent reactions of CH<sub>3</sub>C(O)CH<sub>2</sub>C<sup>·</sup>(OH)CH<sub>3</sub> radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 12, p. 1, doi. 10.1007/s00214-022-02938-x
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- Article
Insights into the mechanism and stereoselectivity of the [3+2] cycloaddition reaction between N-methyl-C-(4-hydroxylphenyl) nitrone and maleic anhydride with a molecular electron density theory perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02891-9
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Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02759-4
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- Article
Insights into the mechanism and regioselectivity of the [3 + 2] cycloaddition reactions of cyclic nitrone to nitrile functions with a molecular electron density theory perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02703-y
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- Article
Estimation of empirically fitted parameters for calculating p K values of thiols in a fast and reliable way.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2179-7
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- Article
Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 2, p. 1, doi. 10.1007/s00214-015-1765-9
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A gas-phase ab initio study of the hydrolysis of HCN.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 1, p. 1, doi. 10.1007/s00214-015-1791-7
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The effects of internal molecular dynamics on the evaporation/condensation of n-dodecane.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 7, p. 1, doi. 10.1007/s00214-015-1681-z
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Theoretical study of the complex reaction of O(P) with trans-2-butene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 6, p. 1, doi. 10.1007/s00214-013-1366-4
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Prechemistry barriers and checkpoints do not contribute to fidelity and catalysis as long as they are not rate limiting.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 12, p. 1, doi. 10.1007/s00214-012-1288-6
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Binding free energy, energy and entropy calculations using simple model systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1272-1
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Calculation of solvation free energies of Li and O ions and neutral lithium-oxygen compounds in acetonitrile using mixed cluster/continuum models.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 7, p. 1, doi. 10.1007/s00214-012-1250-7
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Probing O-dealkylation and deamination aging processes in tabun-conjugated AChE: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1175-1
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Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force-matching method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1146-6
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Variational grand-canonical electronic structure of Li+Li at ~10 K with second-order perturbation theory corrections.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1113-2
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Use of quantum mechanics/molecular mechanics-based FEP method for calculating relative binding affinities of FBPase inhibitors for type-2 diabetes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1096-z
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Calculated relative yields for ScS@C and YS@C.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 549, doi. 10.1007/s00214-011-1051-4
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Heterogeneous reaction mechanisms of the reduction of nitric oxide on carbon surfaces: a theoretical analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 1/2, p. 95, doi. 10.1007/s00214-009-0708-8
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- Article