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Theoretical and Computational Chemistry

Working Paper

Exploring Defects and Dopability Limits of Solid Electrolytes: a Computational Study

Yasmine Benabed, Diana Dahliah, Mickaël Dollé, Geoffroy Hautier

Version 1 posted 10 December 2024

92

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Theoretical and Computational Chemistry

Review

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons

Nicholas Corrente, Alexander Neimark

Version 1 posted 24 December 2024

0

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Theoretical and Computational Chemistry

Working Paper

Predicting the electron density of charged systems using machine learning

Sherif Tawfik, Sunil Gupta, Svetha Venkatesh

Version 1 posted 24 December 2024

0

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Physical Chemistry

Working Paper

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

Qi Li, Adam J. Zaczek, Timothy M. Korter, J. Axel Zeitler, Michael T. Ruggiero

Version 1 posted 19 March 2018

997

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Inorganic Chemistry

Working Paper

Noncollinear Relativistic DFT+U Calculations of Actinide Dioxide Surfaces

James Pegg, Ashley E. Shields, Mark T. Storr, David Scanlon, Nora De Leeuw

Version 1 posted 03 October 2018

723

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Physical Chemistry

Working Paper

Buckling of Two-Dimensional Covalent Organic Frameworks Under Thermal Stress

Austin Evans, Matthew R. Ryder, Nathan C. Flanders, Edon Vitaku, Lin Chen, William Dichtel

Version 1 posted 14 March 2019

700

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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

Tim Stauch, Romit Chakraborty, Martin Head-Gordon

Version 1 posted 29 August 2019

509

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Materials Chemistry

Working Paper

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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Energy

Working Paper

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

Minho Kim, won june kim, Tim Gould, Eok Kyun Lee, Sébastien Lebègue, Hyungjun Kim

Version 2 posted 11 September 2019

1,149

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Theoretical and Computational Chemistry

Working Paper

Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts

Jin Soo Lim, Nicola Molinari, Kaining Duanmu, Philippe Sautet, Boris Kozinsky

Version 1 posted 11 April 2019

516

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Refine Search

614 results in density functional theory in Keywords: density functional theory

Exploring Defects and Dopability Limits of Solid Electrolytes: a Computational Study

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons

Predicting the electron density of charged systems using machine learning

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

Noncollinear Relativistic DFT+U Calculations of Actinide Dioxide Surfaces

Buckling of Two-Dimensional Covalent Organic Frameworks Under Thermal Stress

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

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

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts

614 results in Keywords: density functional theory