Search

Materials Science

Working Paper

The Effect of Electric Field on the Frontier Orbitals of Organic Small Molecules: DFT Studies of Triphenylamine Derivatives

Benjamin Parks, Lichang Wang

Version 1 posted 18 December 2024

39

Downloads

Catalysis

Working Paper

Impact of Applied Potential on the Facet Ratio and Size of Ir and Cu Catalysts

Peshala Jayamaha, Lichang Wang

Version 1 posted 19 November 2024

109

Downloads

Materials Science

Working Paper

DFT Studies on the Effects of Functionalization on the Electronic and Optical Properties of 2,7-di-(N,N-diphenylamino)-9,9-dimethyl-9H-fluorene

Benjamin Parks, Lichang Wang

Version 1 posted 12 December 2024

37

Downloads

Biological and Medicinal Chemistry

Working Paper

Exploiting Modeling Studies for Evaluating the Potential Antiviral Activities of some Clinically Approved Drugs and Herbal Materials Against SARS-CoV-2: Towards Hindering the Virus and Blocking the Human Cellular Receptor

Islam Morad, Ali Khalil, Yousra Abdel-Mottaleb, M. S. A. Abdel-Mottaleb

Version 1 posted 08 February 2022

205

Downloads

Catalysis

Working Paper

Discovery of a Simple Iron Catalyst Reveals the Intimate Steps of C–H Amination to Form C–N Bonds

Wowa Stroek, martin albrecht

Version 1 posted 22 September 2022

408

Downloads

Nanoscience

Working Paper

Theoretical Studies of Silver Clusters

Jennifer Yukna, Lichang Wang

Version 1 posted 07 December 2022

152

Downloads

Energy

Working Paper

Can P3S and C3S Monolayers be Used as Anode Materials in Metal-Ion Batteries? An Answer from First-Principles Study

Somnath Chowdhury, Pranab Sarkar, Bikash Chandra Gupta

Version 2 posted 26 June 2023

266

Downloads

Organic Chemistry

Review

Synthesis of Some Heterocyclic Compounds Using Cyanoacetohydrazide as Versatile Precursor

Marwa Fouad, Yehia Allam

Version 1 posted 24 August 2022

995

Downloads

Analytical Chemistry

Working Paper

DFT studies of fluorescence probe for selective detection of Zn2+ in the presence of Ca2+, Mg2+, Cu2+, and Hg2+ ions

Krishanthi Weerasinghe, Lichang Wang

Version 2 posted 08 May 2023

203

Downloads

Catalysis

Working Paper

Utilization of structural high entropy alloy for CO oxidation to CO2

Chandra Sekhar Tiwary, Anjali Sharma, Nirmal Kumar Katiyar, ARKO PARUI, Rakesh Das, Abhishek Singh, Sudhanshu Sharma, Krishanu Biswas

Version 1 posted 06 September 2021

514

Downloads

Refine Search

80 results in Gold(I), 1, 5-H shift, cyclization, mechnaism, DFT, alkynlaldehydes, indenones in Keywords: Gold(I), 1, 5-H shift, cyclization, mechnaism, DFT, alkynlaldehydes, indenones

The Effect of Electric Field on the Frontier Orbitals of Organic Small Molecules: DFT Studies of Triphenylamine Derivatives

Impact of Applied Potential on the Facet Ratio and Size of Ir and Cu Catalysts

DFT Studies on the Effects of Functionalization on the Electronic and Optical Properties of 2,7-di-(N,N-diphenylamino)-9,9-dimethyl-9H-fluorene

Exploiting Modeling Studies for Evaluating the Potential Antiviral Activities of some Clinically Approved Drugs and Herbal Materials Against SARS-CoV-2: Towards Hindering the Virus and Blocking the Human Cellular Receptor

Discovery of a Simple Iron Catalyst Reveals the Intimate Steps of C–H Amination to Form C–N Bonds

Theoretical Studies of Silver Clusters

Can P3S and C3S Monolayers be Used as Anode Materials in Metal-Ion Batteries? An Answer from First-Principles Study

Synthesis of Some Heterocyclic Compounds Using Cyanoacetohydrazide as Versatile Precursor

DFT studies of fluorescence probe for selective detection of Zn2+ in the presence of Ca2+, Mg2+, Cu2+, and Hg2+ ions

Utilization of structural high entropy alloy for CO oxidation to CO2

80 results in Keywords: Gold(I), 1, 5-H shift, cyclization, mechnaism, DFT, alkynlaldehydes, indenones