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Probing the Structure and Dynamics of the [NH4]M(HCO2)3 Ferroelectric Phases: Dielectric Relaxation through Orientational Disorder

Thomas J. Hitchings, Helen M. Wickins, Lydia G. Burley, Silvia C. Capelli, Franz Demmel, Anthony E. Phillips, Paul Hodgkinson, Paul J. Saines

Version 1 posted 05 December 2024

74

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Theoretical and Computational Chemistry

Working Paper

HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

Rishabh D. Guha, Santiago Vargas, Evan Walter Clark Spotte-Smith, Alexander Rizzolo Epstein, Maxwell Venetos, Ryan Kingsbury, Mingjian Wen, Samuel Blau, Kristin A. Persson

Version 1 posted 28 November 2024

133

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Inorganic Chemistry

Working Paper

Comparison of Chemical and Interpretative Methods: The Carbon-boron π-Bond as a Test Case

Radhika Gupta, Elixabete Rezabal, Golshid Hasrack, Gilles Frison

Version 3 posted 11 August 2020

1,081

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Physical Chemistry

Working Paper

On the Nature of Alkali Ion−Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II.

Colin K. Egan, Brandon B. Bizzarro, Marc Riera, Paesani Lab

Version 1 posted 27 January 2020

584

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Physical Chemistry

Working Paper

Effective Quenching and Excited-State Relaxation of a Cu(I) Photosensitizer Addressed by Time-Resolved Spectroscopy and TDDFT Calculations

Aleksej Friedrich, Olga S. Bokareva, Shu-Ping Luo, Henrik Junge, Matthias Beller, Oliver Kühn, Stefan Lochbrunner

Version 2 posted 16 July 2018

1,298

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Inorganic Chemistry

Working Paper

Tuning the Spin-Crossover Properties of the [(Cp1-R)2Mn] Metallocenes

Florian Matz, Jordi Cirera

Version 1 posted 24 February 2021

290

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Inorganic Chemistry

Working Paper

Influence of Organic Structure-Directing Agents on Fluoride Dynamics in As-Synthesized Silicalite-1

Michael Fischer

Version 2 posted 29 January 2020

653

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Theoretical and Computational Chemistry

Working Paper

Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments

Tamara Papp, Peter Nagy, Tamas Kegl

Version 1 posted 18 December 2024

26

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Theoretical and Computational Chemistry

Working Paper

Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number

Eli Kraisler, Axel Schild

Version 1 posted 27 September 2019

665

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Theoretical and Computational Chemistry

Working Paper

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

Daniel Lambrecht, Eric Berquist

Version 1 posted 11 January 2018

661

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1

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614 results in DENSITY FUNCTIONAL THEORY in Keywords: DENSITY FUNCTIONAL THEORY

Probing the Structure and Dynamics of the [NH4]M(HCO2)3 Ferroelectric Phases: Dielectric Relaxation through Orientational Disorder

HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

Comparison of Chemical and Interpretative Methods: The Carbon-boron π-Bond as a Test Case

On the Nature of Alkali Ion−Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II.

Effective Quenching and Excited-State Relaxation of a Cu(I) Photosensitizer Addressed by Time-Resolved Spectroscopy and TDDFT Calculations

Tuning the Spin-Crossover Properties of the [(Cp1-R)2Mn] Metallocenes

Influence of Organic Structure-Directing Agents on Fluoride Dynamics in As-Synthesized Silicalite-1

Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments

Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

614 results in Keywords: DENSITY FUNCTIONAL THEORY