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Organic Chemistry

Working Paper

Substituent effects on the equilibria between cyclopropylcarbinyl, bicyclobutonium, homoallyl, and cyclobutyl cations

Sean Larmore, Pier Alexandre Champagne

Version 1 posted 21 December 2023

294

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Energy

Working Paper

Unraveling propylene oxide formation in alkali metal batteries

Daniel Stottmeister, Leonie Wildersinn, Julia Maibach, Andreas Hofmann, Fabian Jeschull, Axel Gross

Version 1 posted 10 July 2023

157

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Analytical Chemistry

Working Paper

Insight on Shallow Trap States in Boosting Electrochemiluminescence of Carbon Nitrides

Yanfeng Fang, Hong Yang, Yuhua Hou, Yanfei Shen, Songqin Liu, Yuanjian Zhang

Version 1 posted 21 November 2023

178

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Physical Chemistry

Working Paper

Introducing DDEC6 Atomic Population Analysis: Part 5. New Method to Compute Polarizabilities and Dispersion Coefficients

Thomas Manz, Taoyi Chen, Daniel J. Cole, Nidia Gabaldon Limas, Benjamin Fiszbein

Version 1 posted 15 October 2018

1,108

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2

Citations

Organic Chemistry

Working Paper

Why Is THCA Decarboxylation Faster than CBDA? an in Silico Perspective

Weiying He, Paul J. Foth, Markus Roggen, Glenn M. Sammis, Pierre Kennepohl

Version 1 posted 03 September 2020

1,225

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2

Citations

Catalysis

Working Paper

An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening

Seoin Back, Jonggeol Na, Zachary Ulissi

Version 1 posted 13 October 2020

1,226

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Physical Chemistry

Working Paper

Influence of the Radicaloid Character of Polyaromatic Hydrocarbon Couplers on Magnetic Exchange Interactions

Prabhleen Kaur, Md. Ehesan Ali

Version 1 posted 05 May 2021

295

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Organometallic Chemistry

Working Paper

Structure of Electronically Reduced N-Donor Bidentate Ligands and Their Heteroleptic Four-Coordinate Zinc Complexes: A Survey of DFT Results

Madanakrishna Katari, Duncan Carmichael, Denis Jacquemin, Gilles Frison

Version 1 posted 21 December 2018

533

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Inorganic Chemistry

Working Paper

Band Gap Modulation in Zirconium-Based Metal-Organic Frameworks by Defect Engineering

Marco Taddei, Giulia M. Schukraft, Michael E. A. Warwick, Davide Tiana, Matthew McPherson, Daniel R. Jones, Camille Petit

Version 2 posted 25 July 2019

985

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Theoretical and Computational Chemistry

Working Paper

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

Seoin Back, Junwoong Yoon, Nianhan Tian, Wen Zhong, Kevin Tran, Zachary Ulissi

Version 1 posted 21 May 2019

1,058

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29 results in Density Functional Theory Calculations in Keywords: Density Functional Theory Calculations

Substituent effects on the equilibria between cyclopropylcarbinyl, bicyclobutonium, homoallyl, and cyclobutyl cations

Unraveling propylene oxide formation in alkali metal batteries

Insight on Shallow Trap States in Boosting Electrochemiluminescence of Carbon Nitrides

Introducing DDEC6 Atomic Population Analysis: Part 5. New Method to Compute Polarizabilities and Dispersion Coefficients

Why Is THCA Decarboxylation Faster than CBDA? an in Silico Perspective

An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening

Influence of the Radicaloid Character of Polyaromatic Hydrocarbon Couplers on Magnetic Exchange Interactions

Structure of Electronically Reduced N-Donor Bidentate Ligands and Their Heteroleptic Four-Coordinate Zinc Complexes: A Survey of DFT Results

Band Gap Modulation in Zirconium-Based Metal-Organic Frameworks by Defect Engineering

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

29 results in Keywords: Density Functional Theory Calculations