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Physical Chemistry

Working Paper

Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

Qunfei Zhou, Zhen-Fei Liu, Tobin J. Marks, Pierre Darancet

Version 1 posted 27 October 2020

994

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Theoretical and Computational Chemistry

Working Paper

A New Release of MOPAC Incorporating the INDO/S Semiempirical Model with CI Excited States

Rebecca Gieseking

Version 1 posted 13 July 2020

686

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Theoretical and Computational Chemistry

Working Paper

Unveiling the Antioxidative Potential of Galangin: Complete and Detailed Mechanistic Insights through Density Functional Theory Studies

Maciej Spiegel

Version 2 posted 11 March 2024

317

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1

Citations

Theoretical and Computational Chemistry

Review

Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases

Etienne Palos, Ethan F. Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Shreya Gupta, Suman Saha, Francesco Paesani

Version 2 posted 30 September 2024

200

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Inorganic Chemistry

Working Paper

Electronic Structures of Late versus Early Transition Metal Imido Complexes from 15N NMR Signatures

Yuya Kakiuchi, Christophe Copéret

Version 2 posted 24 October 2024

204

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Physical Chemistry

Working Paper

Si6Tip6: the Largest and Most Complicated Ever Experimental Gas Phase Molecular Structure

Yury Vishnevskiy, Yannic Heider, David Scheschkewitz

Version 1 posted 21 May 2024

191

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Theoretical and Computational Chemistry

Working Paper

GPU-Accelerated On-the-fly Nonadiabatic Semiclassical Dynamics

Christopher Myers, Ken Miyazaki, Thomas Trepl, Christine Isborn, Nandini Ananth

Version 1 posted 09 July 2024

157

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Materials Science

Working Paper

Electronic structure characterization by photoelectron spectroscopy of BaZrS3 perovskite powder and thin film

Stefania Riva, Soham Mukherjee, Sergei M. Butorin, Abdel R. Allan, Corrado Comparotto, Garima Aggarwal, Evelyn Johannesson, Mahmoud Abdel-Hafiez, Jonathan Scragg, Håkan Rensmo

Version 1 posted 18 January 2024

446

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Theoretical and Computational Chemistry

Working Paper

A Constrained CASSCF(2,2) Approach to Study Electron Transfer between a Molecule and Metal Cluster

Xinchun Wu, Junhan Chen, Joseph Subotnik

Version 1 posted 19 July 2024

129

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Earth, Space, and Environmental Chemistry

Working Paper

Head Group Dependence and Kinetic Bottlenecks of Gas- phase Thermal PFAS Destruction

Jens Blotevogel, Justin Joyce, Olivia Hill, Anthony Rappe

Version 1 posted 18 June 2024

176

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1

Citations

Refine Search

103 results in Electronic structure in Keywords: Electronic structure

Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

A New Release of MOPAC Incorporating the INDO/S Semiempirical Model with CI Excited States

Unveiling the Antioxidative Potential of Galangin: Complete and Detailed Mechanistic Insights through Density Functional Theory Studies

Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases

Electronic Structures of Late versus Early Transition Metal Imido Complexes from 15N NMR Signatures

Si6Tip6: the Largest and Most Complicated Ever Experimental Gas Phase Molecular Structure

GPU-Accelerated On-the-fly Nonadiabatic Semiclassical Dynamics

Electronic structure characterization by photoelectron spectroscopy of BaZrS3 perovskite powder and thin film

A Constrained CASSCF(2,2) Approach to Study Electron Transfer between a Molecule and Metal Cluster

Head Group Dependence and Kinetic Bottlenecks of Gas- phase Thermal PFAS Destruction

103 results in Keywords: Electronic structure