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Inorganic Chemistry

Working Paper

Supramolecular Organization and Evaporation of Polymeric Tin Trifluoroacetates

Goran Bacic, Conor D. Rankine, Jason D. Masuda, Derek A. Wann, Sean Barry

Version 1 posted 15 January 2019

1,027

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Analysis for Photo-Induced Phenomena of 1-Methyl-3-(N-(1,8- Naphthalimidyl)ethyl)imidazolium Salts

Takehiro Fujita, Kei Terayama, Masato Sumita, Hironori Izawa, Koji Tsuda, Kenji Morihashi

Version 1 posted 20 November 2020

362

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1

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Theoretical and Computational Chemistry

Working Paper

Autonomous Discovery of Materials for Intercalation Electrodes

Felix Tim Bölle, Nicolai Rask Mathiesen, Alexander Juul Nielsen, Tejs Vegge, Juan Maria García Lastra, Ivano E. Castelli

Version 1 posted 16 October 2019

714

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2

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Theoretical and Computational Chemistry

Working Paper

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

Elvar Jónsson, Asmus Ougaard Dohn, Hannes Jonsson

Version 2 posted 06 August 2019

638

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Theoretical and Computational Chemistry

Working Paper

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 1 posted 11 September 2017

2,445

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Catalysis

Working Paper

The Role of Interface in Stabilizing Reaction Intermediates for Hydrogen Evolution in Aprotic Li-Ion Battery Electrolyte

Ivano E. Castelli, Dusan Strmcnik, Milena Zorko, Thomas Østergaard, Pedro Farinazzo Bergamo Dias Martins, Pietro Papa Lopes, Byron K. Antonopoulos, Filippo Maglia, Nenad M. Markovic, Jan Rossmeisl

Version 1 posted 11 June 2019

789

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1

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Organometallic Chemistry

Working Paper

The Mechanism of Rhodium Catalyzed Allylic C–H Amination

Robert Harris, Jiyong Park, Taylor Nelson, Nafees Iqbal, Daniel Salgueiro, John Bacsa, Cora MacBeth, Mu-Hyun Baik, Simon Blakey

Version 1 posted 04 September 2019

1,013

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Theoretical and Computational Chemistry

Working Paper

Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts

Aditya Nandy, Heather Kulik

Version 1 posted 05 October 2020

659

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Physical Chemistry

Working Paper

Improved Band Gaps and Structural Properties from Wannier-Fermi-Lowdin Self-Interaction Corrections for Periodic Systems

Ravindra Shinde, Sharma Yamijala, Bryan Wong

Version 1 posted 15 October 2020

398

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Organometallic Chemistry

Working Paper

Mechanistic Studies of Cyclopentadienyl Ring-Slippage: A TRIR and DFT Study via Photolysis of (η1-C5Cl5)Mn(CO)5

Justin Lomont, Son Nguyen, Charles Harris

Version 1 posted 22 August 2018

675

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Refine Search

607 results in Density functional theory in Keywords: Density functional theory

Supramolecular Organization and Evaporation of Polymeric Tin Trifluoroacetates

Machine Learning Analysis for Photo-Induced Phenomena of 1-Methyl-3-(N-(1,8- Naphthalimidyl)ethyl)imidazolium Salts

Autonomous Discovery of Materials for Intercalation Electrodes

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

The Role of Interface in Stabilizing Reaction Intermediates for Hydrogen Evolution in Aprotic Li-Ion Battery Electrolyte

The Mechanism of Rhodium Catalyzed Allylic C–H Amination

Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts

Improved Band Gaps and Structural Properties from Wannier-Fermi-Lowdin Self-Interaction Corrections for Periodic Systems

Mechanistic Studies of Cyclopentadienyl Ring-Slippage: A TRIR and DFT Study via Photolysis of (η1-C5Cl5)Mn(CO)5

607 results in Keywords: Density functional theory