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Theoretical and Computational Chemistry

Working Paper

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

Nisha Mehta, Thomas Fellowes, JONATHAN WHITE, Lars Goerigk

Version 2 posted 16 March 2021

886

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Physical Chemistry

Working Paper

Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites

Kacper Druzbicki, Rasmus Laven, Jeff Armstrong, Lorenzo Malavasi, Felix Fernandez-Alonso, Maths Karlsson

Version 1 posted 26 February 2021

938

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Theoretical and Computational Chemistry

Review

Recent Developments in Noncovalent Interaction Methods

Daniel Sethio

Version 1 posted 30 March 2023

293

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Theoretical and Computational Chemistry

Working Paper

Correcting dispersion corrections with density-corrected DFT

Minhyeok Lee, Byeongjae Kim, Mingyu Sim, Mihira Sogal, Youngsam Kim, Hayoung Yu, Kieron Burke, Eunji Sim

Version 2 posted 29 July 2024

443

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Physical Chemistry

Working Paper

A simple model for the Pauli Repulsion with possible utility in QM, MM and Chemical Education

JORDY PEETERS, Kenno Vanommeslaeghe

Version 1 posted 27 March 2024

134

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Inorganic Chemistry

Working Paper

Thermal Spin Crossover in Fe(II) and Fe(III). Accurate Spin State Energetics at the Solid State

Sergi Vela, Maria Fumanal, Jordi Cirera, Jordi Ribas

Version 1 posted 02 December 2019

653

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Theoretical and Computational Chemistry

Working Paper

Appraisal of dispersion damping functions for the effective fragment potential method

Kevin Carter-Fenk, John Herbert

Version 1 posted 25 January 2022

151

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Refine Search

7 results in dispersion corrections in Keywords: dispersion corrections

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites

Recent Developments in Noncovalent Interaction Methods

Correcting dispersion corrections with density-corrected DFT

A simple model for the Pauli Repulsion with possible utility in QM, MM and Chemical Education

Thermal Spin Crossover in Fe(II) and Fe(III). Accurate Spin State Energetics at the Solid State

Appraisal of dispersion damping functions for the effective fragment potential method

7 results in Keywords: dispersion corrections