Publications by authors named "Shiang-Tai Lin"

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TRACE: A Topological Algorithm for Detecting Additive-Coordinated Hydrate Cages.
Jun-Wei Hsu, Shiang-Tai Lin

J Chem Theory Comput· November 2025

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Physics-Embedded Machine Learning Model for Phase Equilibrium Prediction in Multicomponent Systems.
Yue Yang, Shiang-Tai Lin

J Chem Inf Model· October 2025

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The Surprising Role of Urea in Promoting CO Hydrate Formation: Enhanced Molecular Diffusivity via Weakening of the Hydrogen-Bond Network.
Jun-Wei Hsu, David T Wu, Shiang-Tai Lin

J Phys Chem B· October 2025

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Effect of methane concentration on the formation pathways of methane hydrate near hexagonal ice surfaces.
Dalip Kumar, David T Wu, Shiang-Tai Lin

Phys Chem Chem Phys· August 2025

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Physics-guided estimation of mean first-passage times from censored nucleation trajectories.
Liang-Yao Huang, Pin-Kuang Lai, Shiang-Tai Lin

J Chem Phys· July 2025

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MARS Plus: An Improved Molecular Design Tool for Complex Compounds Involving Ionic, Stereo, and Cis-Trans Isomeric Structures.
Chen-Hsuan Huang, Shiang-Tai Lin

J Chem Inf Model· December 2023

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Entropy of different phases formed by soft rods.
Jayeeta Chattopadhyay, Shiang-Tai Lin, Prabal K Maiti

J Chem Phys· August 2023

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Mechanistic insight into the structure, thermodynamics and dynamics of equilibrium gels of multi-armed DNA nanostars.
Supriyo Naskar, Dhiraj Bhatia, Shiang-Tai Lin, Prabal K Maiti

Phys Chem Chem Phys· March 2023

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Phase behavior of active and passive dumbbells.
Nayana Venkatareddy, Shiang-Tai Lin, Prabal K Maiti

Phys Rev E· March 2023

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Promotion mechanism for the growth of CO hydrate with urea using molecular dynamics simulations.
Po-Wei Wang, David T Wu, Shiang-Tai Lin

Chem Commun (Camb)· May 2021

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Effect of Small Cage Guests on Dissociation Properties of Tetrahydrofuran Hydrates.
Kuang-Yu Chang, Che-Kang Chu, Lee-Shin Chu, Yen-An Chen, Shiang-Tai Lin

J Phys Chem B· August 2020

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A Benchmark Open-Source Implementation of COSMO-SAC.
Ian H Bell, Erik Mickoleit, Chieh-Ming Hsieh, Shiang-Tai Lin, Jadran Vrabec

J Chem Theory Comput· April 2020

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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.
Talapunur Vikramaditya, Shiang-Tai Lin

J Comput Chem· December 2019

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New Data Structure for Computational Molecular Design with Atomic or Fragment Resolution.
Hsuan-Hao Hsu, Chen-Hsuan Huang, Shiang-Tai Lin

J Chem Inf Model· September 2019

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Stable, color-tunable 2D SCN-based perovskites: revealing the critical influence of an asymmetric pseudo-halide on constituent ions.
Chia-Hsin Li, Chang-Che Tsai, Ming-Yun Liao, Yu-An Su, Shiang-Tai Lin

Nanoscale· February 2019

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Efficient Computation of Entropy and Other Thermodynamic Properties for Two-Dimensional Systems Using Two-Phase Thermodynamic Model.
Sindhana Selvi Pannir Sivajothi, Shiang-Tai Lin, Prabal K Maiti

J Phys Chem B· January 2019

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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.
Talapunur Vikramaditya, Jeng-Da Chai, Shiang-Tai Lin

J Comput Chem· October 2018

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Explicit consideration of spatial hydrogen bonding direction for activity coefficient prediction based on implicit solvation calculations.
Wei-Lin Chen, Shiang-Tai Lin

Phys Chem Chem Phys· August 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.
Talapunur Vikramaditya, Shiang-Tai Lin

J Comput Chem· June 2017

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The Origin of Ion-Pairing and Redissociation of Ionic Liquid.
Bong-Seop Lee, Shiang-Tai Lin

J Phys Chem B· June 2017

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Molecular dynamics study on the nucleation of methane + tetrahydrofuran mixed guest hydrate.
Jyun-Yi Wu, Li-Jen Chen, Yan-Ping Chen, Shiang-Tai Lin

Phys Chem Chem Phys· April 2016

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Internal coordinate density of state from molecular dynamics simulation.
Pin-Kuang Lai, Shiang-Tai Lin

J Comput Chem· March 2015

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Theoretical study on the torsional potential of alkyl, donor, and acceptor substituted bithiophene: the hidden role of noncovalent interaction and backbone conjugation.
Tzu-Jen Lin, Shiang-Tai Lin

Phys Chem Chem Phys· February 2015

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Diffusive and quantum effects of water properties in different states of matter.
Kuan-Yu Yeh, Shao-Nung Huang, Li-Jen Chen, Shiang-Tai Lin

J Chem Phys· July 2014

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Band gap engineering via controlling donor-acceptor compositions in conjugated copolymers.
Ying-Chieh Hung, Chi-Yang Chao, Chi-An Dai, Wei-Fang Su, Shiang-Tai Lin

J Phys Chem B· January 2013

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