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Theoretical and Computational Chemistry

Working Paper

Molecular Frame Dipole Moment of Diatomic Molecules within Relativistic Coupled-Cluster Framework: A Comparative Study of Expectation Value vs. Energy Derivative Approach

Soumi Haldar, Kaushik Talukdar, Malaya K Nayak, Sourav Pal

Version 1 posted 03 December 2020

354

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Catalysis

Working Paper

Electric-Field Assisted Modulation of Surface Thermochemistry

Manish Shetty, Matthew Ardagh, Yutong Pang, Omar Abdelrahman, Paul Dauenhauer

Version 1 posted 17 April 2020

706

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Theoretical and Computational Chemistry

Working Paper

Kernel Charge Equilibration: Efficient and Accurate Prediction of Molecular Dipole Moments with a Machine-Learning Enhanced Electron Density Model

Carsten Staacke, Simon Wengert, Christian Kunkel, Gábor Csányi, Karsten Reuter, Johannes T. Margraf

Version 1 posted 25 November 2021

623

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Theoretical and Computational Chemistry

Working Paper

London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar Molecules in Metal-Organic Frameworks

Patrick Melix, Thomas Heine

Version 2 posted 06 April 2020

652

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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

666

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Earth, Space, and Environmental Chemistry

Working Paper

C2H5NO Isomers: from Acetamide to1,2-Oxazetidine and Beyond

John Simmie

Version 2 posted 20 December 2021

623

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Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

Zhaoxi Sun, Zhihao Gong, Lei Zheng, Payam Kalhor, Zhe Huai, Zhirong Liu

Version 2 posted 30 June 2022

513

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Theoretical and Computational Chemistry

Working Paper

Graph neural network for 3-dimensional structures including dihedral angles for molecular property prediction

Sri Abhirath Reddy Sangala, Shampa Raghunathan

Version 1 posted 13 November 2024

26

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8 results in Dipole moments in Keywords: Dipole moments

Molecular Frame Dipole Moment of Diatomic Molecules within Relativistic Coupled-Cluster Framework: A Comparative Study of Expectation Value vs. Energy Derivative Approach

Electric-Field Assisted Modulation of Surface Thermochemistry

Kernel Charge Equilibration: Efficient and Accurate Prediction of Molecular Dipole Moments with a Machine-Learning Enhanced Electron Density Model

London Dispersion Governs the Interaction Mechanism of Small Polar and Non-Polar Molecules in Metal-Organic Frameworks

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

C2H5NO Isomers: from Acetamide to1,2-Oxazetidine and Beyond

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

Graph neural network for 3-dimensional structures including dihedral angles for molecular property prediction

8 results in Keywords: Dipole moments