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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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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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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

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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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

Inorganic Chemistry

Working Paper

Catalytic Activation via π –Backbonding in Halogen Bonds?

Andrew Wang, Pierre Kennepohl

Version 2 posted 09 July 2021

750

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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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Catalysis

Working Paper

Computationally-Guided Investigation of Dual Amine/pi Lewis Acid Catalysts for Direct Additions of Aldehydes and Ketones to Unactivated Alkenes and Alkynes

Eric Greve, Jacob D. Porter, Chris Dockendorff

Version 2 posted 21 January 2020

786

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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

Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study

David Mahlberg, Sung Sakong, Axel Gross

Version 1 posted 01 November 2021

287

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Refine Search

29 results in density functional theory calculations in Keywords: density functional theory calculations

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

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

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

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

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

Catalytic Activation via π –Backbonding in Halogen Bonds?

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

Computationally-Guided Investigation of Dual Amine/pi Lewis Acid Catalysts for Direct Additions of Aldehydes and Ketones to Unactivated Alkenes and Alkynes

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

Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study

29 results in Keywords: density functional theory calculations