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Theoretical and Computational Chemistry

Working Paper

Revisiting the Orbital Energy Dependent Regularization of Orbital Optimized Second Order Møller-Plesset Theory

Adam Rettig, James Shee, Joonho Lee, Martin Head-Gordon

Version 1 posted 20 June 2022

323

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Theoretical and Computational Chemistry

Working Paper

Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

Krishnamohan Prasanna, Sooraj Sunil, Ajith Kumar, Jamesh Joseph

Version 1 posted 02 February 2021

407

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1

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Theoretical and Computational Chemistry

Working Paper

Benchmarking London dispersion corrected density functional theory for noncovalent ion-pi interactions

Sebastian Spicher, Eike Caldeweyher, Andreas Hansen, Stefan Grimme

Version 3 posted 03 May 2021

922

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Inorganic Chemistry

Working Paper

The Discrete Existence of Singlet Nitrenium Ions Revisited: Computational Studies of Non-Aryl Nitrenium Ions and Their Rearrangements

Daniel Falvey

Version 1 posted 02 April 2018

852

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Organic Chemistry

Working Paper

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

carmelo Naim, Frédéric Castet, Eduard Matito

Version 1 posted 07 June 2021

273

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Earth, Space, and Environmental Chemistry

Working Paper

Standard Molar Enthalpies of Formation of Halomethanes Based on Quantum Chemical Computations

Konstantinos Kalamatianos

Version 1 posted 01 September 2020

293

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Theoretical and Computational Chemistry

Working Paper

Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit

Justin Villard, Martin Peter Bircher, Ursula Rothlisberger

Version 1 posted 20 April 2023

254

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Chemical Engineering and Industrial Chemistry

Working Paper

Molecular simulation of activity coefficients and the phase diagram of CH3OH-CO2 binary system

Jianbo Li, Lichang Wang

Version 1 posted 07 February 2023

194

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Theoretical and Computational Chemistry

Working Paper

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

James Shee, Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head-Gordon

Version 1 posted 25 October 2021

532

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Theoretical and Computational Chemistry

Working Paper

Regularized Second-Order Correlation Methods for Extended Systems

Elisabeth Keller, Theodoros Tsatsoulis, Karsten Reuter, Johannes T. Margraf

Version 1 posted 24 November 2021

263

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13 results in MP2 in Keywords: MP2

Revisiting the Orbital Energy Dependent Regularization of Orbital Optimized Second Order Møller-Plesset Theory

Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

Benchmarking London dispersion corrected density functional theory for noncovalent ion-pi interactions

The Discrete Existence of Singlet Nitrenium Ions Revisited: Computational Studies of Non-Aryl Nitrenium Ions and Their Rearrangements

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

Standard Molar Enthalpies of Formation of Halomethanes Based on Quantum Chemical Computations

Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit

Molecular simulation of activity coefficients and the phase diagram of CH3OH-CO2 binary system

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

Regularized Second-Order Correlation Methods for Extended Systems

13 results in Keywords: MP2