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Physical Chemistry

Working Paper

Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

Qunfei Zhou, Zhen-Fei Liu, Tobin J. Marks, Pierre Darancet

Version 1 posted 27 October 2020

994

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Organometallic Chemistry

Working Paper

Metal-Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends.

Croix Laconsay, Dean Tantillo

Version 1 posted 03 November 2020

566

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Theoretical and Computational Chemistry

Working Paper

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

Madushanka Manathunga, Chi Jin, Vinicius Cruzeiro, Yipu Miao, Dawei Mu, Kamesh Arumugam, Kristopher Keipert, Hasan Metin Aktulga, Kenneth M. Merz, Jr., Andreas Goetz

Version 1 posted 10 February 2021

582

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Physical Chemistry

Working Paper

Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

Adeayo Ajala, Vamsee K. Voora, Narbe Mardirossian, Filipp Furche, Paesani Lab

Version 1 posted 27 November 2018

1,053

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Theoretical and Computational Chemistry

Working Paper

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

Tian Lu, Qinxue Chen

Version 1 posted 27 June 2023

1,807

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Theoretical and Computational Chemistry

Working Paper

Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory

Subrata Jana, John Herbert

Version 2 posted 21 February 2023

348

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Theoretical and Computational Chemistry

Working Paper

Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy

Yannick J. Franzke

Version 1 posted 08 December 2022

205

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Materials Chemistry

Working Paper

Which graphene is optimal for nitrogen reduction and activation? - A DFT study with V-SAC on graphene

Ashakiran Maibam

Version 1 posted 30 April 2024

65

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Theoretical and Computational Chemistry

Working Paper

A Study of Strain and Electric Field Induced Photocatalytic Crossover in g-C3N4/CoN4 Nanocomposite through DFT : Upgradation from Type-I to Type-II Photocatalyst for Water Splitting Reaction

Dhilshada. V. N, Sabyasachi Sen, Mausumi Chattopadhyaya

Version 1 posted 12 March 2024

135

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Physical Chemistry

Working Paper

Unveiling the Configurational Landscape of Carbamate: Paving the Way for Designing Functional Sequence-Defined Polymers

Ariel F. Perez Mellor, Johanna Brazard, Sara Kozub, Thomas Bürgi, Roza Szweda, Takuji B. M. Adachi

Version 2 posted 14 July 2023

240

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604 results in density functional theory in Keywords: density functional theory

Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

Metal-Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends.

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory

Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy

Which graphene is optimal for nitrogen reduction and activation? - A DFT study with V-SAC on graphene

A Study of Strain and Electric Field Induced Photocatalytic Crossover in g-C3N4/CoN4 Nanocomposite through DFT : Upgradation from Type-I to Type-II Photocatalyst for Water Splitting Reaction

Unveiling the Configurational Landscape of Carbamate: Paving the Way for Designing Functional Sequence-Defined Polymers

604 results in Keywords: density functional theory