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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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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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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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Biological and Medicinal Chemistry

Working Paper

A New Interpretation of the Structure and Solvent Dependence of the Far UV Circular Dichroism Spectrum of Short Oligopeptides

Anshuman Kumar, Reinhard Schweitzer-Stenner, Bryan Wong

Version 1 posted 24 April 2019

384

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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

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Catalysis

Working Paper

Discovery of Acid-Stable Oxygen Evolution Catalysts : High-throughput Computational Screening of Equimolar Bimetallic Oxides

Seoin Back, Kevin Tran, Zachary Ulissi

Version 1 posted 10 April 2020

1,276

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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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Theoretical and Computational Chemistry

Working Paper

Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

Nils Zimmermann, Daniel C. Hannah, Ziqin Rong, Miao Liu, Gerbrand Ceder, Maciej Haranczyk, Kristin A. Persson

Version 1 posted 05 December 2017

762

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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

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

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

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

A New Interpretation of the Structure and Solvent Dependence of the Far UV Circular Dichroism Spectrum of Short Oligopeptides

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

Discovery of Acid-Stable Oxygen Evolution Catalysts : High-throughput Computational Screening of Equimolar Bimetallic Oxides

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

Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

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