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Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-02, Vol.125 (7), p.1447-1460

2021

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Thermodynamic evaluation of pure Co for the third generation of thermodynamic databases

Physica Status Solidi. B: Basic Solid State Physics, 2017-02, Vol.254 (2), p.np-n/a

2017

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Thermodynamic Assessment of Slag–Matte–Metal Equilibria in the Cu-Fe-O-S-Si System

Journal of phase equilibria and diffusion, 2018-10, Vol.39 (5), p.456-475

2018

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Lateral Versus Vertical Growth of Two-Dimensional Layered Transition-Metal Dichalcogenides: Thermodynamic Insight into MoS2

Nano letters, 2016-09, Vol.16 (9), p.5742-5750

2016

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Overcoming significant challenges in extracting off-stoichiometric thermodynamics using the compound energy formalism through complementary use of experimental and first principles data: A case study of Ba1-xSrxFeO3-δ

Solid state ionics, 2023-02, Vol.390, p.116115, Article 116115

2023

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Towards accurate thermodynamics from random energy sampling

Acta materialia, 2024-09, Vol.276, p.120074, Article 120074

2024

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Critical Evaluation and Thermodynamic Re-Optimization of the Si-P and Si-Fe-P Systems

Materials, 2023-05, Vol.16 (11), p.4099

2023

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Calorimetric Studies and Thermodynamic Modeling of Ag-Mg-Ti Liquid Alloys

Materials, 2024-04, Vol.17 (8), p.1786

2024

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Modeling of Non-Ferrous Metallurgy Waste Disposal with the Production of Iron Silicides and Zinc Distillation

Materials, 2022-03, Vol.15 (7), p.2542

2022

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Phase Equilibria of the In-Pd-Sn System at 500 °C and 800 °C: Experimental Study and CALPHAD Modeling

Materials, 2023-02, Vol.16 (4), p.1690

2023

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Model validation and interpretation of the interaction between glass and cement in an integrated glass dissolution experiment

Applied geochemistry, 2024-07, Vol.168, p.106011, Article 106011

2024

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Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine Learning

Journal of phase equilibria and diffusion, 2018-10, Vol.39 (5), p.635-649

Liu, Zi-Kui

2018

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Nonequilibrium thermodynamic modeling of case II diffusion in glassy polymers

Journal of the mechanics and physics of solids, 2023-10, Vol.179, p.105395, Article 105395

2023

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Thermodynamic Evaluation and Optimization of the Ag-As-S system

Journal of phase equilibria and diffusion, 2023-04, Vol.44 (2), p.269-299

2023

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Mixing Enthalpies of Liquid Ag–Mg–Pb Alloys: Experiment vs. Thermodynamic Modeling

Materials, 2022-10, Vol.15 (20), p.7360

2022

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Physical absorption and thermodynamic modeling of CO2 in new deep eutectic solvents

Journal of molecular liquids, 2024-05, Vol.402, p.124752, Article 124752

2024

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Measurement of Mixing Enthalpies for Sn-Bi-Sb Lead-Free Solder System

Journal of electronic materials, 2023-09, Vol.52 (9), p.6316-6334

2023

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Thermodynamic Modeling of the Bi-Se and Bi-Te Binary Systems

Journal of phase equilibria and diffusion, 2024, Vol.45 (2), p.89-113

2024

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Mg, Zn Substituted Calcium Phosphates—Thermodynamic Modeling, Biomimetic Synthesis in the Presence of Low-Weight Amino Acids and High Temperature Properties

Materials, 2023-10, Vol.16 (20), p.6638

2023

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Thermodynamic Modeling Study of Carbonation of Portland Cement

Materials, 2022-07, Vol.15 (14), p.5060

2022

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Experimental Investigation and Thermodynamic Modeling of the Li2O–Al2O3 System

Journal of phase equilibria and diffusion, 2024-02, Vol.45 (1), p.36-55

2024

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Thermodynamic Modeling of the Re-Ru, Ru-W and Re-Ru-W Systems

Journal of phase equilibria and diffusion, 2021-08, Vol.42 (4), p.489-498

2021

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Excess Thermodynamic Properties of Solutions in Ln-Ru (Ln = Nd, Gd, Dy) Binary Systems Based on Quadratic, Exponential and Combined Models Supported by Ab-Initio Calculations

Journal of phase equilibria and diffusion, 2023-02, Vol.44 (1), p.43-75

2023

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Comprehensive thermodynamic modeling framework for the estimation of physico-chemical properties of deep eutectic solvent-heavy crude oil system

Journal of molecular liquids, 2023-12, Vol.392, p.123489, Article 123489

2023

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Thermodynamic study of imidazolium halide ionic liquid–water binary systems using excess Gibbs free energy models

Journal of molecular liquids, 2023-12, Vol.391, p.123337, Article 123337

2023

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Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model

Thermodynamic evaluation of pure Co for the third generation of thermodynamic databases

Thermodynamic Assessment of Slag–Matte–Metal Equilibria in the Cu-Fe-O-S-Si System

Lateral Versus Vertical Growth of Two-Dimensional Layered Transition-Metal Dichalcogenides: Thermodynamic Insight into MoS2

Overcoming significant challenges in extracting off-stoichiometric thermodynamics using the compound energy formalism through complementary use of experimental and first principles data: A case study of Ba1-xSrxFeO3-δ

Towards accurate thermodynamics from random energy sampling

Critical Evaluation and Thermodynamic Re-Optimization of the Si-P and Si-Fe-P Systems

Calorimetric Studies and Thermodynamic Modeling of Ag-Mg-Ti Liquid Alloys

Modeling of Non-Ferrous Metallurgy Waste Disposal with the Production of Iron Silicides and Zinc Distillation

Phase Equilibria of the In-Pd-Sn System at 500 °C and 800 °C: Experimental Study and CALPHAD Modeling

Model validation and interpretation of the interaction between glass and cement in an integrated glass dissolution experiment

Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine Learning

Nonequilibrium thermodynamic modeling of case II diffusion in glassy polymers

Thermodynamic Evaluation and Optimization of the Ag-As-S system

Mixing Enthalpies of Liquid Ag–Mg–Pb Alloys: Experiment vs. Thermodynamic Modeling

Physical absorption and thermodynamic modeling of CO2 in new deep eutectic solvents

Measurement of Mixing Enthalpies for Sn-Bi-Sb Lead-Free Solder System

Thermodynamic Modeling of the Bi-Se and Bi-Te Binary Systems

Mg, Zn Substituted Calcium Phosphates—Thermodynamic Modeling, Biomimetic Synthesis in the Presence of Low-Weight Amino Acids and High Temperature Properties

Thermodynamic Modeling Study of Carbonation of Portland Cement

Experimental Investigation and Thermodynamic Modeling of the Li2O–Al2O3 System

Thermodynamic Modeling of the Re-Ru, Ru-W and Re-Ru-W Systems

Excess Thermodynamic Properties of Solutions in Ln-Ru (Ln = Nd, Gd, Dy) Binary Systems Based on Quadratic, Exponential and Combined Models Supported by Ab-Initio Calculations

Comprehensive thermodynamic modeling framework for the estimation of physico-chemical properties of deep eutectic solvent-heavy crude oil system

Thermodynamic study of imidazolium halide ionic liquid–water binary systems using excess Gibbs free energy models

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