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Inorganic Chemistry

Working Paper

Thermal Decomposition Mechanisms of Volatile Molybdenum(VI) Bis-Imides

Michael Land, Goran Bačić, Katherine Robertson, Seán Barry

Version 1 posted 31 May 2022

665

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Theoretical and Computational Chemistry

Working Paper

Rationalizing aggregate structures with orbital contributions to the exchange-repulsion energy

Johannes Henrichsmeyer, Michael Thelen, Marc Bröckel, Mariam Fadel, Stefan Behnle, Majda Sekkal Rahal, Reinhold Fink

Version 1 posted 15 December 2022

123

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Organic Chemistry

Working Paper

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Federico Hernandez, Jordan Cox, Jingbai Li, Rachel Crespo-Otero, Steven Lopez

Version 2 posted 23 November 2022

396

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Theoretical and Computational Chemistry

Working Paper

Error quantification of phase transition quantities from cluster weighting calculations

Jan Blasius, Paul Zaby, Jürgen Dölz, Barbara Kirchner

Version 1 posted 08 April 2022

161

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Theoretical and Computational Chemistry

Review

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

James Shee, John Weber, David Reichman, Richard Friesner, Shiwei Zhang

Version 1 posted 04 November 2022

654

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Theoretical and Computational Chemistry

Working Paper

Topological analysis of functions on arbitrary grids: Applications to quantum chemistry

Michael Hutcheon, Andrew Teale

Version 3 posted 01 September 2022

286

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Materials Chemistry

Working Paper

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

Version 1 posted 01 September 2021

203

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Chemical Education

Working Paper

The Superformula and model quantum systems as tools for learning

David Thompson, Johan Gielis

Version 1 posted 28 February 2023

160

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Theoretical and Computational Chemistry

Working Paper

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Philipp Pracht, Stefan Grimme

Version 1 posted 25 January 2021

1,029

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Energy

Working Paper

Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer

Chuanding Dong, Stefan Schumacher

Version 1 posted 27 June 2019

604

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Refine Search

124 results in Quantum chemistry in Keywords: Quantum chemistry

Thermal Decomposition Mechanisms of Volatile Molybdenum(VI) Bis-Imides

Rationalizing aggregate structures with orbital contributions to the exchange-repulsion energy

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Error quantification of phase transition quantities from cluster weighting calculations

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

Topological analysis of functions on arbitrary grids: Applications to quantum chemistry

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

The Superformula and model quantum systems as tools for learning

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer

124 results in Keywords: Quantum chemistry