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Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange

Journal of computational chemistry, 2019-12, Vol.40 (32), p.2810-2818

2019

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Entropy of different phases formed by soft rods

The Journal of chemical physics, 2023-08, Vol.159 (5)

2023

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Development of energy‐optimum aromatic extraction processes using ionic liquid [EMIM][NTf2]

AIChE journal, 2023-02, Vol.69 (2), p.n/a

2023

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Science‐guided data analytics for selecting ionic liquid solvents for aromatic extraction

AIChE journal, 2023-06, Vol.69 (6), p.n/a

2023

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Mechanistic insight into the structure, thermodynamics and dynamics of equilibrium gels of multi-armed DNA nanostars

Physical chemistry chemical physics : PCCP, 2023-03, Vol.25 (11), p.7847-7858

2023

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Evaluation of thermophysical data, COSMO‐SAC predictions, and feed simplifications for aromatic extraction process simulation using ionic liquid [EMIM][NTf2]

AIChE journal, 2023-02, Vol.69 (2), p.n/a

2023

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Impact of non‐empirically tuning the range‐separation parameter of long‐range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps

Journal of computational chemistry, 2018-10, Vol.39 (28), p.2378-2384

2018

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Integration of modern computational chemistry and ASPEN PLUS for chemical process design

AIChE journal, 2020-10, Vol.66 (10), p.n/a

2020

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Prediction and screening of solubility of pharmaceuticals in single‐ and mixed‐ionic liquids using COSMO‐SAC model

AIChE journal, 2017-07, Vol.63 (7), p.3096-3104

2017

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Assessing the role of Hartree‐Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory

Journal of computational chemistry, 2017-08, Vol.38 (21), p.1844-1852

2017

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The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

The Journal of chemical physics, 2003-12, Vol.119 (22), p.11792-11805

2003

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The Growth of Structure I Methane Hydrate from Molecular Dynamics Simulations

The journal of physical chemistry. B, 2010-08, Vol.114 (33), p.10804-10813

2010

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New Donor–Acceptor Oligoimides for High-Performance Nonvolatile Memory Devices

Chemistry of materials, 2011-10, Vol.23 (20), p.4487-4497

2011

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Molecular Dynamics Study on the Growth of Structure I Methane Hydrate in Aqueous Solution of Sodium Chloride

The journal of physical chemistry. B, 2012-12, Vol.116 (48), p.14115-14125

2012

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In Situ Methane Recovery and Carbon Dioxide Sequestration in Methane Hydrates: A Molecular Dynamics Simulation Study

The journal of physical chemistry. B, 2011-12, Vol.115 (51), p.15295-15302

2011

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Stable, color-tunable 2D SCN-based perovskites: revealing the critical influence of an asymmetric pseudo-halide on constituent ions

Nanoscale, 2019-02, Vol.11 (6), p.2608-2616

2019

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Assessment of density functional methods for exciton binding energies and related optoelectronic properties

RSC advances, 2015-01, Vol.5 (123), p.101370-101376

2015

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Molecular Dynamics Study on the Growth Mechanism of Methane plus Tetrahydrofuran Mixed Hydrates

Journal of physical chemistry. C, 2015-08, Vol.119 (34), p.19883-19890

2015

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Effect of Solvent and pH on the Structure of PAMAM Dendrimers

Macromolecules, 2005-02, Vol.38 (3), p.979-991

2005

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Corrosion protection: Now and future

Journal of the Taiwan Institute of Chemical Engineers, 2024-06, Vol.159, p.105449, Article 105449

Lin, Shiang-Tai

2024

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A novel multiscale approach for rapid prediction of phase behaviors with consideration of molecular conformations

AIChE journal, 2016-11, Vol.62 (11), p.4047-4054

2016

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Rapid prediction of solvation free energy and vapor pressure of liquid and solid from molecular dynamics simulation

AIChE journal, 2015-07, Vol.61 (7), p.2298-2306

2015

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Molecular Dynamics Study on the Equilibrium and Kinetic Properties of Tetrahydrofuran Clathrate Hydrates

Journal of physical chemistry. C, 2015-01, Vol.119 (3), p.1400-1409

2015

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A predictive method for the solubility of drug in supercritical carbon dioxide

The Journal of supercritical fluids, 2014-01, Vol.85, p.81-88

2014

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Entropy and dynamics of water in hydration layers of a bilayer

The Journal of chemical physics, 2010-11, Vol.133 (17), p.174704-174704-14

2010

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Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange

Entropy of different phases formed by soft rods

Development of energy‐optimum aromatic extraction processes using ionic liquid [EMIM][NTf2]

Science‐guided data analytics for selecting ionic liquid solvents for aromatic extraction

Mechanistic insight into the structure, thermodynamics and dynamics of equilibrium gels of multi-armed DNA nanostars

Evaluation of thermophysical data, COSMO‐SAC predictions, and feed simplifications for aromatic extraction process simulation using ionic liquid [EMIM][NTf2]

Impact of non‐empirically tuning the range‐separation parameter of long‐range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps

Integration of modern computational chemistry and ASPEN PLUS for chemical process design

Prediction and screening of solubility of pharmaceuticals in single‐ and mixed‐ionic liquids using COSMO‐SAC model

Assessing the role of Hartree‐Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory

The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

The Growth of Structure I Methane Hydrate from Molecular Dynamics Simulations

New Donor–Acceptor Oligoimides for High-Performance Nonvolatile Memory Devices

Molecular Dynamics Study on the Growth of Structure I Methane Hydrate in Aqueous Solution of Sodium Chloride

In Situ Methane Recovery and Carbon Dioxide Sequestration in Methane Hydrates: A Molecular Dynamics Simulation Study

Stable, color-tunable 2D SCN-based perovskites: revealing the critical influence of an asymmetric pseudo-halide on constituent ions

Assessment of density functional methods for exciton binding energies and related optoelectronic properties

Molecular Dynamics Study on the Growth Mechanism of Methane plus Tetrahydrofuran Mixed Hydrates

Effect of Solvent and pH on the Structure of PAMAM Dendrimers

Corrosion protection: Now and future

A novel multiscale approach for rapid prediction of phase behaviors with consideration of molecular conformations

Rapid prediction of solvation free energy and vapor pressure of liquid and solid from molecular dynamics simulation

Molecular Dynamics Study on the Equilibrium and Kinetic Properties of Tetrahydrofuran Clathrate Hydrates

A predictive method for the solubility of drug in supercritical carbon dioxide

Entropy and dynamics of water in hydration layers of a bilayer

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