Search

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

Downloads

Theoretical and Computational Chemistry

Working Paper

Ultra-Large-Scale Ab Initio Quantum Chemical Computation of Bio-Molecular Systems: The Case of Spike Protein of SARS-CoV-2 Virus

Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik

Version 1 posted 07 December 2020

609

Downloads

Catalysis

Working Paper

Study on the structure vs activity of designed non-precious metal electrocatalysts for CO2 conversion

Tingke Rao, Wangchao Yuan, Nivetha Jeyachandran, Azeem Ghulam Nabi, Devis Di Tommaso, Cristina Giordano

Version 1 posted 17 August 2021

359

Downloads

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

Downloads

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

Downloads

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

Downloads

Materials Science

Working Paper

Steering Polymer Growth by Molding Nanochannels: 1,5-Hexadiene Polymerization in High Silica Mordenite

Marco Fabbiani, Giorgia Confalonieri, sara morandi, Rossella Arletti, Simona Quartieri, Mario Santoro, Francesco Di Renzo, Julien Haines, Riccardo Fantini, gloria tabacchi, Ettore Fois, Giovanna Vezzalini, Gianmario Martra

Version 2 posted 30 April 2020

650

Downloads

Organic Chemistry

Working Paper

Mechanistic Investigation of Rh(I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides

Lucy van Dijk, Ruchuta Ardkhean, Mireia Sidera, Sedef Karabiyikoglu, Özlem Sari, Timothy D. W. Claridge, Robert Paton, Stephen P. Fletcher

Version 2 posted 29 January 2020

1,311

Downloads

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

Downloads

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

Downloads

Refine Search

27 results in Density Functional Calculations in Keywords: Density Functional Calculations

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

Ultra-Large-Scale Ab Initio Quantum Chemical Computation of Bio-Molecular Systems: The Case of Spike Protein of SARS-CoV-2 Virus

Study on the structure vs activity of designed non-precious metal electrocatalysts for CO2 conversion

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

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

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

Steering Polymer Growth by Molding Nanochannels: 1,5-Hexadiene Polymerization in High Silica Mordenite

Mechanistic Investigation of Rh(I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides

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

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

27 results in Keywords: Density Functional Calculations