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Chemistry

Working Paper

Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State Search

Daniel Adrion, Danil Kaliakin, Patrick Neal, Steven Lopez

Version 1 posted 18 February 2021

416

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Chemistry

Working Paper

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

Carlos Outeiral, Mark Vincent, Ángel Martín Pendás, Paul L. A. Popelier

Version 1 posted 22 March 2018

841

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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

152

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Chemistry

Working Paper

Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra

Thomas Penfold, Basile Curchod

Version 2 posted 01 November 2024

223

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Chemistry

Working Paper

Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters

Haide Wu, Morten Engsvang, Yosef Knattrup, Jakub Kubečka, Jonas Elm

Version 1 posted 04 September 2023

126

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1

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Chemistry

Working Paper

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Philipp Pracht, Stefan Grimme

Version 1 posted 25 January 2021

1,243

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Chemistry

Working Paper

Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

Tian Lu, Qinxue Chen

Version 2 posted 28 September 2020

1,139

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Chemistry

Review

Exascale Quantum Mechanical Simulations: Navigating the Shifting Sands of Hardware and Software

Ravindra Shinde, Claudia Filippi, Anthony Scemama, William Jalby

Version 2 posted 19 September 2024

73

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Chemistry

Working Paper

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: I. Valence Excited States

Teagan Costain, Victoria Ogden, Simon Neville, Michael Schuurman

Version 1 posted 29 March 2024

296

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Chemistry

Working Paper

Iodine in the Atmosphere I: Computational Benchmark and Dimer Formation of Oxy-acids and Oxides

Morten Engsvang, Haide Wu, Jonas Elm

Version 1 posted 07 February 2024

185

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153 results in quantum chemistry in Keywords: quantum chemistry

Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State Search

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

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

Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra

Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

Exascale Quantum Mechanical Simulations: Navigating the Shifting Sands of Hardware and Software

A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: I. Valence Excited States

Iodine in the Atmosphere I: Computational Benchmark and Dimer Formation of Oxy-acids and Oxides

153 results in Keywords: quantum chemistry