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Catalysis

Working Paper

Persistent, Highly Localized, and Tunable [4]Helicene Radicals

Aslam Shaikh, Jules Moutet, Jose M Veleta, Md Mubarak Hossain, jan bloch, Andrei V. Astashkin, thomas Gianetti

Version 2 posted 07 August 2020

895

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Physical Chemistry

Working Paper

Photoelectron Spectra of Gd2O2− and Non-Monotonic Photon-Energy Dependent Variations in Populations of Close-Lying Neutral States

Jarrett L. Mason, Hassan Harb, Ali Abou Taka, Abbey McMahon, Caleb D. Huizenga, Hector H. Corzo, Hrant Hratchian, Caroline Chick Jarrold

Version 1 posted 16 November 2020

261

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Theoretical and Computational Chemistry

Working Paper

CLB18: A New Structural Database with Unusual Carbon–Carbon Long Bonds

Pierpaolo Morgante, Roberto Peverati

Version 1 posted 16 November 2020

401

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Organic Chemistry

Working Paper

Critical theoretical analysis of supramolecular chirogenesis in a sterically hindered porphyrin

Irina Osadchuk, Hanna-Eliisa Luts, Karolis Norvaisa, Victor Borovkov, Mathias Senge

Version 1 posted 03 May 2023

143

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Theoretical and Computational Chemistry

Working Paper

The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks

Maximilian Scheurer, Andreas Dreuw, Martin Head-Gordon, Tim Stauch

Version 1 posted 20 April 2020

503

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Catalysis

Working Paper

Facile dissociation of molecular nitrogen using lanthanide surfaces: towards ambient temperature ammonia synthesis

Jay Chan, Stephanie Lambie, Joe Trodahl, Denis Lefebvre, Maxime Le Ster, Ali Shaib, Felicia Ullstad, Simon Brown, Ben Ruck, Anna Garden, Franck Natali

Version 1 posted 04 February 2020

637

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Inorganic Chemistry

Working Paper

Cationic Gold(II) Complexes: Experimental and Theoretical Study

Jaya Mehara, Adarsh Koovakattil Surendran, Teun van Wieringen, Deeksha Setia, Cina Foroutan-Nejad, Michal Straka, Lubomir Rulisek, Jana Roithova

Version 1 posted 10 June 2022

299

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Physical Chemistry

Working Paper

Spin Controlled Surface Chemistry: Alkyl Desorption from Si(100)-2x1 by Nonadiabatic Hydrogen Elimination

Andrew Pohlman, Danil Kaliakin, Sergey Varganov, Sean Casey

Version 1 posted 23 March 2020

353

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Theoretical and Computational Chemistry

Working Paper

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

Vinicius Cruzeiro, Eleftherios Lambros, Marc Riera, Ronak Roy, Francesco Paesani, Andreas Goetz

Version 1 posted 21 January 2021

432

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Inorganic Chemistry

Working Paper

Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes

Gautam Stroscio, Martin Srnec, Ryan Hadt

Version 2 posted 26 December 2019

697

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Refine Search

27 results in density functional calculations in Keywords: density functional calculations

Persistent, Highly Localized, and Tunable [4]Helicene Radicals

Photoelectron Spectra of Gd2O2− and Non-Monotonic Photon-Energy Dependent Variations in Populations of Close-Lying Neutral States

CLB18: A New Structural Database with Unusual Carbon–Carbon Long Bonds

Critical theoretical analysis of supramolecular chirogenesis in a sterically hindered porphyrin

The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks

Facile dissociation of molecular nitrogen using lanthanide surfaces: towards ambient temperature ammonia synthesis

Cationic Gold(II) Complexes: Experimental and Theoretical Study

Spin Controlled Surface Chemistry: Alkyl Desorption from Si(100)-2x1 by Nonadiabatic Hydrogen Elimination

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes

27 results in Keywords: density functional calculations