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Theoretical and Computational Chemistry

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Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory

John Herbert

Version 2 posted 12 December 2023

1,627

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Catalysis

Working Paper

Reactivity of Single-Atom Alloys as Easy as Counting to Ten

Julia Schumann, Michail Stamatakis, Angelos Michaelides, Romain Réocreux

Version 1 posted 19 October 2022

656

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3

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Physical Chemistry

Working Paper

An NBO-TS predictive approach for torquoselectivity of ring opening in 3-substituted cyclobutenes

Arpita Yadav, Dasari L V K Prasad, Veejendra Yadav

Version 1 posted 29 December 2017

959

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1

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Chemical Education

Working Paper

Do we Know the Chemical Bond?

Sebastian Kozuch

Version 1 posted 03 July 2024

680

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Theoretical and Computational Chemistry

Working Paper

A Statistical Theory of Reactivity Based on Molecular Orbitals Participation and its Application to Organic Reactions

Javier Oller, Paul Geerlings, Frank De Proft, Pablo Jaque

Version 1 posted 08 April 2025

71

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Theoretical and Computational Chemistry

Working Paper

The Orbital Picture of the First Dipole Hyperpolarizability from Many-Body Response Theory

Kaushik Nanda, Anna Krylov

Version 1 posted 03 March 2021

344

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Physical Chemistry

Working Paper

Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

Rubén Laplaza, Julia Contreras-Garcia, Patrick Chaquin, Carlos Cardenas, Paul W. Ayers

Version 1 posted 24 June 2020

595

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Theoretical and Computational Chemistry

Working Paper

Electron Trajectories in Molecular Orbitals

Isaiah Sumner, Hannah Anthony

Version 2 posted 17 June 2020

1,331

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Theoretical and Computational Chemistry

Working Paper

The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces

Rubén Laplaza, Julia Contreras-García, Franck Fuster, François Volatron, Patrick Chaquin

Version 4 posted 29 October 2019

1,994

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Theoretical and Computational Chemistry

Working Paper

From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.

Rubén Laplaza, Julia Contreras-García, Franck Fuster, François Volatron, Patrick Chaquin

Version 3 posted 30 June 2021

708

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Refine Search

10 results in Molecular Orbitals in Keywords: Molecular Orbitals

Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory

Reactivity of Single-Atom Alloys as Easy as Counting to Ten

An NBO-TS predictive approach for torquoselectivity of ring opening in 3-substituted cyclobutenes

Do we Know the Chemical Bond?

A Statistical Theory of Reactivity Based on Molecular Orbitals Participation and its Application to Organic Reactions

The Orbital Picture of the First Dipole Hyperpolarizability from Many-Body Response Theory

Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

Electron Trajectories in Molecular Orbitals

The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces

From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.

10 results in Keywords: Molecular Orbitals