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The Equilibrium Stability of CH<sub>4</sub> and CO<sub>2</sub> on the Calcite (10.4) Surface: an Atomistic Thermodynamics Investigation.
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- Jordanian Journal of Engineering & Chemical Industries (JJECI), 2024, v. 7, n. 1, p. 1
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Solvent Polarity/Polarizability Parameters: A Study of Catalan's SPP N , Using Computationally Derived Molecular Properties, and Comparison with π * and E T (30).
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- Liquids (2673-8015), 2024, v. 4, n. 1, p. 163, doi. 10.3390/liquids4010008
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THERMODYNAMIC ANALYSIS OF THE CHEMICAL REACTION OF CARBIDATION OF TITANIUM DIOXIDE WITH CALCIUM CARBIDE AND CALCIUM.
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- International Journal of Mechatronics & Applied Mechanics, 2024, n. 15, p. 158
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The kth nearest neighbor method for estimation of entropy changes from molecular ensembles.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1691
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STRUCTURAL AND THERMODYNAMIC PROPERTIES OF Cu<sub>2</sub>ZnSnS<sub>4</sub> MATERIAL: THEORETICAL PREDICTION.
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- Annals of the West University of Timisoara, Physics Series, 2023, v. 65, n. 1, p. 160, doi. 10.2478/awutp-2023-0012
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Screening and Analysis of Potential Inhibitors of SHMT2.
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- Biophysica, 2023, v. 3, n. 4, p. 651, doi. 10.3390/biophysica3040044
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Carbon Nanocone as a Potential Adsorbent and Sensor for the Removal and Detection of Ciprofloxacin: DFT Studies.
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- International Journal of New Chemistry, 2023, v. 10, n. 4, p. 288, doi. 10.22034/ijnc.2023.706140
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Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-Guest Binding: IV. The QM Treatment, GB Models and the Multi-Trajectory Extension.
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- Liquids (2673-8015), 2023, v. 3, n. 4, p. 426, doi. 10.3390/liquids3040027
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Entropy driven cooperativity effect in multi-site drug optimization targeting SARS-CoV-2 papain-like protease.
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- Cellular & Molecular Life Sciences, 2023, v. 80, n. 11, p. 1, doi. 10.1007/s00018-023-04985-4
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Crystal structure prediction at finite temperatures.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01120-6
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Bayesian Regression Quantifies Uncertainty of Binding Parameters from Isothermal Titration Calorimetry More Accurately Than Error Propagation.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 20, p. 15074, doi. 10.3390/ijms242015074
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INTEGRAL EVALUATION OF NEUTRAL ENDOPEPTIDASE INHIBITORS AS POSSIBLE ANTIHYPERTENSIVE AGENTS BY MEANS MOLECULAR MECHANICS, FREE ENERGY CALCULATION AND ADME-TOX PROPERTIES.
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- Journal of the Chilean Chemical Society, 2023, v. 68, n. 3, p. 5904, doi. 10.4067/s0717-97072023000305904
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CORROSION BEHAVIOR AND WETTING PROPERTIES OF CAST TNZT ALLOYS.
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- Materials & Technologies / Materiali in Tehnologije, 2023, v. 57, n. 4, p. 395, doi. 10.17222/mit.2023.887
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EQUILIBRIUM, KINETICS AND THERMODYNAMICS OF SORPTION OF Cu<sup>2+</sup>, Zn<sup>2+</sup>, Cd<sup>2+</sup> AND Pb<sup>2+</sup> IONS BY DOWEX MAC-3.
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- Nature & Science / Təbiət və Elm, 2023, v. 5, n. 7, p. 37, doi. 10.36719/2707-1146/34/37-43
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New Physicochemical Methodology for the Determination of the Surface Thermodynamic Properties of Solid Particles.
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- AppliedChem, 2023, v. 3, n. 2, p. 229, doi. 10.3390/appliedchem3020015
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Parametric modelling and analysis to optimize adsorption of Atrazine by MgO/Fe<sub>3</sub>O<sub>4</sub>-synthesized porous carbons in water environment.
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- Environmental Sciences Europe, 2023, v. 35, n. 1, p. 1, doi. 10.1186/s12302-023-00725-4
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Abraham Solvation Parameter Model: Revised Predictive Expressions for Solute Transfer into Polydimethylsiloxane Based on Much Larger and Chemically Diverse Datasets.
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- Compounds, 2023, v. 3, n. 1, p. 205, doi. 10.3390/compounds3010017
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Phosphorus-doped iron-nitrogen-carbon catalyst with penta-coordinated single atom sites for efficient oxygen reduction.
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- Nano Research, 2023, v. 16, n. 2, p. 1810, doi. 10.1007/s12274-022-4939-5
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Experimental investigation of new compound adsorption on carbon steel in 1M HCl.
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- Indian Journal of Chemical Technology, 2023, v. 30, n. 1, p. 117, doi. 10.56042/ijct.v30i1.63539
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High current CO<sub>2</sub> reduction realized by edge/defect-rich bismuth nanosheets.
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- Nano Research, 2023, v. 16, n. 1, p. 53, doi. 10.1007/s12274-022-4770-z
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Rational design of stapled helical peptides as antidiabetic PPARγ antagonists to target coactivator site by decreasing unfavorable entropy penalty instead of increasing favorable enthalpy contribution.
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- European Biophysics Journal, 2022, v. 51, n. 7/8, p. 535, doi. 10.1007/s00249-022-01616-x
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Modification of Calcium Oxide from Green Mussel Shell with Iron Oxide as a Potential Adsorbent for the Removal of Iron and Manganese Ions from Acid Mine Drainage.
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- Journal of Ecological Engineering, 2022, v. 23, n. 11, p. 188, doi. 10.12911/22998993/153489
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Preliminary Free Energy Map of Prebiotic Compounds Formed from CO 2 , H 2 and H 2 S.
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- Life (2075-1729), 2022, v. 12, n. 11, p. 1763, doi. 10.3390/life12111763
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The Effect of Conductive Heat Transfer on the Morphology Formation in Polymer Solutions Undergoing Thermally Induced Phase Separation.
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- Polymers (20734360), 2022, v. 14, n. 20, p. 4345, doi. 10.3390/polym14204345
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On the Molecular Driving Force of Protein–Protein Association.
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- Biophysica, 2022, v. 2, n. 3, p. 240, doi. 10.3390/biophysica2030023
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Synthesis and physicochemical characterization of rhamnolipid fabricated fucoxanthin loaded bovine serum albumin nanoparticles supported by simulation studies.
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- Journal of the Science of Food & Agriculture, 2022, v. 102, n. 12, p. 5468, doi. 10.1002/jsfa.11901
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Equilibrium vacancy concentration and thermodynamic quantities of BCC defective alloys FeCrSi and VWSi under pressure.
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- Modern Physics Letters B, 2022, v. 36, n. 22, p. 1, doi. 10.1142/S0217984922501056
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Internal Energy, Enthalpy and Gibb's Free Energy of Spinning Black Hole in Active Galactic Nuclei.
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- Bulletin of Pure & Applied Sciences-Physics, 2022, v. 41D, n. 2, p. 86, doi. 10.5958/2320-3218.2022.00016.1
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Free‐Energy Parameterization and Thermodynamics in Si–Ge–Sn Alloys.
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- Physica Status Solidi (B), 2022, v. 259, n. 7, p. 1, doi. 10.1002/pssb.202100590
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Mobile technology of thermal modification of wood.
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- Scientific Journal Ukrainian Journal of Forest & Wood Science, 2022, v. 13, n. 3, p. 22, doi. 10.31548/forest.13(3).2022.22-31
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Surface thermodynamics and wetting condition in the multiphase lattice Boltzmann model with self-tuning equation of state.
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- Journal of Fluid Mechanics, 2022, v. 940, p. A46-1, doi. 10.1017/jfm.2022.270
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Friston's free energy principle: new life for psychoanalysis?
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- BJPsych Bulletin, 2022, v. 46, n. 3, p. 164, doi. 10.1192/bjb.2021.6
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Rényi Entropy and Free Energy.
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- Entropy, 2022, v. 24, n. 5, p. N.PAG, doi. 10.3390/e24050706
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Consequences of Barrow entropy on thermodynamics of charged AdS black hole and heat engine.
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- Modern Physics Letters A, 2022, v. 37, n. 11, p. 1, doi. 10.1142/S0217732322500626
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Thermodynamics of the independent harmonic oscillators with different frequencies in the Tsallis statistics in the high physical temperature approximation.
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- European Physical Journal B: Condensed Matter, 2022, v. 95, n. 3, p. 1, doi. 10.1140/epjb/s10051-022-00309-w
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Lyapunov exponent for products of random Ising transfer matrices: the balanced disorder case.
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- ALEA. Latin American Journal of Probability & Mathematical Statistics, 2022, v. 19, n. 1, p. 701, doi. 10.30757/ALEA.v19-27
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Simulation of Ternary Fluid Mixtures Separation by Phase-Field Free Energy LBM.
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- International Journal of Mathematics & Physics, 2022, v. 13, n. 1, p. 45, doi. 10.26577/ijmph.2022.v13.i1.05
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Mathematical modelling in nonlocal Mindlin's strain gradient thermoelasticity with voids.
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- Mathematical Modelling of Natural Phenomena, 2022, v. 17, p. 1, doi. 10.1051/mmnp/2022042
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Pauli oscillator in noncommutative space.
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- Modern Physics Letters A, 2021, v. 36, n. 40, p. 1, doi. 10.1142/S0217732321502801
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Affect-Logic, Embodiment, Synergetics, and the Free Energy Principle: New Approaches to the Understanding and Treatment of Schizophrenia.
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- Entropy, 2021, v. 23, n. 12, p. 1619, doi. 10.3390/e23121619
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Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory.
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- J: Multidisciplinary Scientific Journal, 2021, v. 4, n. 4, p. 604, doi. 10.3390/j4040044
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Recent Developments of Computational Methods for p K a Prediction Based on Electronic Structure Theory with Solvation Models.
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- J: Multidisciplinary Scientific Journal, 2021, v. 4, n. 4, p. 849, doi. 10.3390/j4040058
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From Asymptotic Series to Self-Similar Approximants.
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- Physics (2624-8174), 2021, v. 3, n. 4, p. 829, doi. 10.3390/physics3040053
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Thermodynamics of hydrate systems using a uniform reference state.
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- Asia-Pacific Journal of Chemical Engineering, 2021, v. 16, n. 6, p. 1, doi. 10.1002/apj.2706
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Altered Env conformational dynamics as a mechanism of resistance to peptide-triazole HIV-1 inactivators.
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- Retrovirology, 2021, v. 18, n. 1, p. 1, doi. 10.1186/s12977-021-00575-z
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Analysis of the Allen-Cahn-Ohta-Nakazawa model in a ternary system.
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- Interfaces & Free Boundaries, 2021, v. 23, n. 4, p. 535, doi. 10.4171/IFB/465
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Developing an Updated Strategy for Estimating the Free-Energy Parameters in RNA Duplexes.
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- International Journal of Molecular Sciences, 2021, v. 22, n. 18, p. 9708, doi. 10.3390/ijms22189708
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Equation of State of Gas Detonation Products. Allowance for the Formation of the Condensed Phase of Carbon.
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- Combustion, Explosion, & Shock Waves, 2021, v. 57, n. 5, p. 576, doi. 10.1134/S0010508221050075
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Trapping and Amplification of Unguided Mode EMIC Waves in the Radiation Belt.
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- Journal of Geophysical Research. Space Physics, 2021, v. 126, n. 9, p. 1, doi. 10.1029/2021JA029322
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Enthalpy–Entropy Compensation in the Promiscuous Interaction of an Intrinsically Disordered Protein with Homologous Protein Partners.
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- Biomolecules (2218-273X), 2021, v. 11, n. 8, p. 1204, doi. 10.3390/biom11081204
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