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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

384

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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

941

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Inorganic Chemistry

Working Paper

Controlling Through-Space and Through-Bond Exchange Pathways in Bis-Cobaltocenes for Molecular Spintronics

Sarah Puhl, Torben Steenbock, Carmen Herrmann, Jürgen Heck

Version 1 posted 24 September 2019

499

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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

687

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Theoretical and Computational Chemistry

Working Paper

QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface

Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed

Version 2 posted 20 May 2020

689

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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

281

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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

423

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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

661

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Inorganic Chemistry

Working Paper

Quantum Spin Coherence and Electron Spin Distribution Channels in Vanadyl-containing Lantern Complexes

Manuel Imperato, Alessio Nicolini, Marco Borsari, Matteo Briganti, Mario Chiesa, Yu-Kai Liao, Antonio Ranieri, Arsen Raza, Enrico Salvadori, Lorenzo Sorace, Andrea Cornia

Version 1 posted 07 August 2023

203

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Physical Chemistry

Working Paper

Unraveling Surface Chemistry of SnO2 Through Formation of Charged Oxygen Species and Oxygen Vacancies

Maliheh Shaban Tameh, Wayne L. Gladfelter, Jason Goodpaster

Version 2 posted 03 May 2024

237

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Refine Search

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

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

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

Controlling Through-Space and Through-Bond Exchange Pathways in Bis-Cobaltocenes for Molecular Spintronics

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

QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface

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

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

Quantum Spin Coherence and Electron Spin Distribution Channels in Vanadyl-containing Lantern Complexes

Unraveling Surface Chemistry of SnO2 Through Formation of Charged Oxygen Species and Oxygen Vacancies

27 results in Keywords: Density Functional Calculations