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Theoretical and Computational Chemistry

Working Paper

Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

Bowen Han, Christine Isborn, Liang Shi

Version 1 posted 19 October 2020

774

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Theoretical and Computational Chemistry

Working Paper

Nonlinear Spectroscopy in the Condensed Phase: The Role of Duschinsky Rotations and Third Order Cumulant Contributions

Tim Zuehlsdorff, Hanbo Hong, Liang Shi, Christine Isborn

Version 1 posted 15 May 2020

527

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Physical Chemistry

Working Paper

Incorporating Polarization and Charge Transfer into a Point Charge Model for Water using Machine Learning

Bowen Han, Christine M. Isborn, Liang Shi

Version 1 posted 29 December 2022

240

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Theoretical and Computational Chemistry

Working Paper

Transfer Learning with Graph Neural Networks for Optoelectronic Properties of Conjugated Oligomers

Chee Kong Lee, Chengqiang Lu, Yue Yu, Qiming Sun, Chang-Yu Hsieh, Shengyu Zhang, Qi Liu, Liang Shi

Version 1 posted 16 November 2020

1,668

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1

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Polymer Science

Working Paper

Single Crystal of a One-dimensional Covalent Organic Framework

Haisen Xu, Yi Luo, Xing Li, Pei Zhen See, Zhongxin Chen, Tianqiong Ma, Lin Liang, Kai Leng, Ibrahim Abdelwahab, Lin Wang, Runlai Li, Xiangyan Shi, Yi Zhou, Xiu Fang Lu, Xiaoxu Zhao, Cuibo Liu, Junliang Sun, Kian Ping Loh

Version 1 posted 13 January 2020

1,519

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Theoretical and Computational Chemistry

Working Paper

Modeling the Influence of Correlated Molecular Disorder on the Dynamics of Excitons in Organic Molecular Semiconductors

Chee Kong Lee, Liang Shi, Adam Willard

Version 1 posted 24 October 2018

775

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Theoretical and Computational Chemistry

Working Paper

The Influence of Polarization on the Spectral Density

Tim Zuehlsdorff, Hanbo Hong, Liang Shi, Christine Isborn

Version 1 posted 06 November 2019

498

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Theoretical and Computational Chemistry

Working Paper

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics Based Vibronic Spectra: The Case of Methylene Blue

Ali Abou Taka, Shao-Yu Lu, Duncan Gowland, Tim J. Zuehlsdorff, Hector H. Corzo, Aurora Pribram-Jones, Liang Shi, Hrant P. Hratchian, Christine M. Isborn

Version 1 posted 09 November 2021

441

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Theoretical and Computational Chemistry

Working Paper

Axial H-bonding Solvent Controls Inhomogeneous Spectral Broadening, Peripheral H-bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

Christopher A. Myers, Shao-Yu Lu, Sapana Shedge, Arthur Pyuskulyan, Katherine Donahoe, Liang Shi, Christine M. Isborn

Version 1 posted 06 March 2024

259

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Energy

Working Paper

Solvent-free Route to High-performance Electrode Materials for Li/Na Storage from Mechanochemically Synthetised MOFs/MXene Composites

Xiaoyan Shi, Weiquan Liang, Weikun Lin, Bin Chen, Lianyi Shao, Zhipeng Sun, Felipe Garcia

Version 1 posted 05 September 2022

192

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Refine Search

13 results in Shi-Liang Shi in Authors: Shi-Liang Shi

Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

Nonlinear Spectroscopy in the Condensed Phase: The Role of Duschinsky Rotations and Third Order Cumulant Contributions

Incorporating Polarization and Charge Transfer into a Point Charge Model for Water using Machine Learning

Transfer Learning with Graph Neural Networks for Optoelectronic Properties of Conjugated Oligomers

Single Crystal of a One-dimensional Covalent Organic Framework

Modeling the Influence of Correlated Molecular Disorder on the Dynamics of Excitons in Organic Molecular Semiconductors

The Influence of Polarization on the Spectral Density

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics Based Vibronic Spectra: The Case of Methylene Blue

Axial H-bonding Solvent Controls Inhomogeneous Spectral Broadening, Peripheral H-bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

Solvent-free Route to High-performance Electrode Materials for Li/Na Storage from Mechanochemically Synthetised MOFs/MXene Composites

13 results in Authors: Shi-Liang Shi