Search

Theoretical and Computational Chemistry

Working Paper

Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2 A Computational Research

Yumiao Ma

Version 2 posted 20 November 2020

591

Downloads

Materials Science

Working Paper

Efficient defect-driven cation exchange beyond the nanoscale semiconductors toward antibacterial functionalization

Svetlana Polivtseva, Olga Volobujeva, Ivan Kuznietsov, Reelika Kaupmees, Mati Danilson, Jüri Krustok, Palanivel Molaiyan, Tao Hu, Ulla Lassi, Mihhail Klopov, Heleen van Gog, Marijn A. van Huis, Harleen Kaur, Angela Ivask, Merilin Rosenberg, Nicholas Gathergood, Chaoying Ni, Maarja Grossberg-Kuusk

Version 1 posted 30 January 2024

181

Downloads

Theoretical and Computational Chemistry

Working Paper

Adjacent Axial Ligand Enables Secondary Coordination Effects in Metal-Nitrogen-Carbon Towards Improved Scaling Relation of Oxygen Electrocatalysis

Ke Ye, Yulan Han, Min Hu, P Hu, Mårten Ahlquist, Guozhen Zhang

Version 1 posted 12 March 2024

199

Downloads

Physical Chemistry

Working Paper

Adsorption of CO2 on Amorphous and Crystalline Zirconia: A DFT and Experimental Study

Tatsuya Joutsuka, Shohei Tada

Version 1 posted 22 March 2023

325

Downloads

Materials Chemistry

Working Paper

Machine Learning, Divergent Syntheses, and X-ray Analyses of Dithienobenzothiazole-based Semiconductors Controlled by S•••N and S•••S Interactions

Takuya Ogaki, Yasunori Matsui, Haruki Okamoto, Naoyuki Nishida, Hiroyasu Sato, Toshio Asada, Hiroyoshi Naito, Hiroshi Ikeda

Version 2 posted 18 March 2024

287

Downloads

Catalysis

Working Paper

Pt-Pd Nanoalloy for the Unprecedented Activation of Carbon-Fluorine Bond at Low Temperature

Raghu Nath Dhital, keigo nomura, Yoshinori Sato, Setsiri Haesuwannakij, Masahiro Ehara, Hidehiro Sakurai

Version 2 posted 16 December 2019

583

Downloads

Catalysis

Working Paper

Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design

Yumiao Ma, Zhaohong Wang

Version 2 posted 18 August 2021

524

Downloads

Physical Chemistry

Working Paper

Hydrogen evolution reaction on Co-Ni core-shell nanoclusters in different sizes: A DFT investigation from geometric structures to electronic structures

Hengyue Xu

Version 2 posted 13 September 2021

590

Downloads

Biological and Medicinal Chemistry

Working Paper

Learning Structure Activity Relationship (SAR) of the Wittig Reaction from Genetically-Encoded Substrates

Kejia Yan, Vivian Triana, Sunil Vasu Kalmady, Kwami Aku-Dominguez, Sharyar Memon, Alex Brown, Russell Greiner, Ratmir Derda

Version 1 posted 19 May 2021

352

Downloads

Catalysis

Working Paper

Selective Activation of Methane C-H Bond in the Presence of Methanol

Yongjie Xi, Andreas Heyden

Version 1 posted 10 December 2019

644

Downloads

Refine Search

16 results in DFT calculation in Keywords: DFT calculation

Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2 A Computational Research

Efficient defect-driven cation exchange beyond the nanoscale semiconductors toward antibacterial functionalization

Adjacent Axial Ligand Enables Secondary Coordination Effects in Metal-Nitrogen-Carbon Towards Improved Scaling Relation of Oxygen Electrocatalysis

Adsorption of CO2 on Amorphous and Crystalline Zirconia: A DFT and Experimental Study

Machine Learning, Divergent Syntheses, and X-ray Analyses of Dithienobenzothiazole-based Semiconductors Controlled by S•••N and S•••S Interactions

Pt-Pd Nanoalloy for the Unprecedented Activation of Carbon-Fluorine Bond at Low Temperature

Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design

Hydrogen evolution reaction on Co-Ni core-shell nanoclusters in different sizes: A DFT investigation from geometric structures to electronic structures

Learning Structure Activity Relationship (SAR) of the Wittig Reaction from Genetically-Encoded Substrates

Selective Activation of Methane C-H Bond in the Presence of Methanol

16 results in Keywords: DFT calculation