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Theoretical and Computational Chemistry

Working Paper

Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

Olga Bokareva, Patrick Zobel, Ayla Kruse, Omar Baig, Stefan Lochbrunner, Leticia Gonzalez, Oliver Kühn, Sergey Bokarev

Version 1 posted 05 July 2022

241

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1

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Theoretical and Computational Chemistry

Working Paper

Electrostatic tuning of transmission in NbS2/WSe2 2D Lateral Hetero-Structures: A computational study

Poonam Kumari, Zahra Golsanamlou, Alexander Smogunov, Luca Sementa, Alessandro Fortunelli

Version 3 posted 12 July 2023

191

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Materials Science

Working Paper

High molecular weight crystalline PEO6 based polymer electrolytes for lithium-ion conduction– Effect of cellulose nano whiskers

Shankar C.V. Ram, Shyam Deo, Pengfei Zhan, Michael Janik, Janna K. Maranas

Version 1 posted 25 October 2023

104

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Nanoscience

Working Paper

Electromigration forces on atoms on graphene nanoribbons: The role of adsorbate-surface bonding

Susanne Leitherer, Mads Brandbyge, Gemma C. Solomon

Version 1 posted 28 April 2023

212

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Physical Chemistry

Working Paper

Fractional Charge Density Functional Theory and Its Application to the Electro-Inductive Effect

Jun-Hyeong Kim, Dongju Kim, Weitao Yang, Mu-Hyun Baik

Version 1 posted 03 February 2023

315

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Theoretical and Computational Chemistry

Working Paper

Unveiling the Energy Storage Mechanism of MXenes under the Acidic Condition through Transitions of Surface Functionalizations

Zheng Bo, Yucheng Chen, Qian Yu, Jianhua Yan, Kefa Cen, Zhu Liu

Version 1 posted 11 October 2023

115

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Materials Chemistry

Working Paper

Origin of Broad Emission Induced by Rigid Aromatic Ditopic Cations in Low-Dimensional Metal Halide Perovskites

Lorenzo Malavasi, Waldemar Kaiser, Filippo De Angelis, Edoardo Mosconi, Marta Morana, Rossella Chiara, Daniele Meggiolaro, Pietro Galinetto, Benedetta Albini

Version 1 posted 26 June 2023

120

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Catalysis

Working Paper

The Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Amine-Rich Fe Complexes

Bhumika Goel, Hagen Neugebauer, Andrew VanderWeide, Práxedes Sánchez, Roger Lalancette, Stefan Grimme, Andreas Hansen, Demyan Prokopchuk

Version 2 posted 28 June 2023

156

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Materials Chemistry

Working Paper

Why Yttrium Hexaboride Exhibits a Much Higher Superconducting Tc than Near-Identical Lanthanum Hexaboride

Robert Lavroff, Julen Munarriz, Claire Dickerson, Francisco Munoz, Anastassia Alexandrova

Version 2 posted 14 September 2023

187

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Energy

Working Paper

Computational Discovery of Superior Vanadium Niobates-Based Cathode Materials for Next-Generation All-Solid-State Lithium-Ion Battery Applications

Tanmoy Chakraborty, Bartomeu Monserrat, Alexandru Tănase, Richard I. Walton, Bora Karasulu

Version 1 posted 07 September 2023

182

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Refine Search

548 results in Density functional Theory in Keywords: Density functional Theory

Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

Electrostatic tuning of transmission in NbS2/WSe2 2D Lateral Hetero-Structures: A computational study

High molecular weight crystalline PEO6 based polymer electrolytes for lithium-ion conduction– Effect of cellulose nano whiskers

Electromigration forces on atoms on graphene nanoribbons: The role of adsorbate-surface bonding

Fractional Charge Density Functional Theory and Its Application to the Electro-Inductive Effect

Unveiling the Energy Storage Mechanism of MXenes under the Acidic Condition through Transitions of Surface Functionalizations

Origin of Broad Emission Induced by Rigid Aromatic Ditopic Cations in Low-Dimensional Metal Halide Perovskites

The Essential Roles of Cp Ring Activation and Coordinated Solvent During Electrocatalytic H2 Production with Amine-Rich Fe Complexes

Why Yttrium Hexaboride Exhibits a Much Higher Superconducting Tc than Near-Identical Lanthanum Hexaboride

Computational Discovery of Superior Vanadium Niobates-Based Cathode Materials for Next-Generation All-Solid-State Lithium-Ion Battery Applications

548 results in Keywords: Density functional Theory