Search

Theoretical and Computational Chemistry

Working Paper

Investigating Tetrel based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Pallavi Sarkar, Shubhajit Das, Swapan K. Pati

Version 1 posted 28 June 2021

460

Downloads

Nanoscience

Working Paper

Comparative density functional theory studies of Cu clusters

Chasity Love-Nkansah, Kang Sun, Chuan-Jian Zhong, Boris Averkiev, Donald Truhlar, Lichang Wang

Version 1 posted 22 November 2022

547

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

Spectroscopic characterization, docking studies and reactive properties by DFT calculations of halogen substituted 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide with MD simulations.

P. K. Ranjith, Angel Ignatious, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja. J. Armakovic, C. Van Alsenoy, P. L. ANTO

Version 1 posted 18 February 2022

290

Downloads

Theoretical and Computational Chemistry

Working Paper

Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo

Version 1 posted 11 January 2022

175

Downloads

Theoretical and Computational Chemistry

Working Paper

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

P. K. Ranjith, Angel Ignatious, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja. J. Armakovic, C. Van Alsenoy, P. L. ANTO

Version 1 posted 11 February 2022

569

Downloads

Inorganic Chemistry

Working Paper

Understanding Formation of the InPd3 Polymorphs: A DFT Study

NILANJAN ROY

Version 1 posted 20 March 2023

184

Downloads

Organic Chemistry

Working Paper

Employing the suitable diazaborine chemistry in bioorthogonal applications

Arnab Chowdhury, Saurav Chatterjee, Apoorv Kushwaha, Sidhanta Nanda, T. J. Dhilip Kumar, Anupam Bandyopadhyay

Version 1 posted 03 October 2022

719

Downloads

Nanoscience

Working Paper

Theoretical Studies of Silver Clusters

Jennifer Yukna, Lichang Wang

Version 1 posted 07 December 2022

231

Downloads

Energy

Working Paper

Electron Acceptability of Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons: Effect of One Electron

Pamela Ubaldo, Nathan Colley, Kyle Plunkett, Lichang Wang

Version 1 posted 17 November 2022

332

Downloads

2

Citations

Catalysis

Working Paper

In situ Visualization of Cluster-mediated Oxidation Dynamics and Kinetics on Cu(111)

Hao Chen, Matthew T. Curnan, qingfei Liu, Yunjian Ling, Jiayu Lv, Yangsheng Li, Wugen Huang, Changbao Zhao, Rui Wang, Zhongmiao Gong, Yi Cui, Jeong Woo Han, Judith C. Yang, Wissam A. Saidi, Miquel Salmeron, Fan Yang

Version 2 posted 16 July 2024

574

Downloads

1

Citations

Refine Search

86 results in DFT in Keywords: DFT

Investigating Tetrel based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Comparative density functional theory studies of Cu clusters

Spectroscopic characterization, docking studies and reactive properties by DFT calculations of halogen substituted 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide with MD simulations.

Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

Understanding Formation of the InPd3 Polymorphs: A DFT Study

Employing the suitable diazaborine chemistry in bioorthogonal applications

Theoretical Studies of Silver Clusters

Electron Acceptability of Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons: Effect of One Electron

In situ Visualization of Cluster-mediated Oxidation Dynamics and Kinetics on Cu(111)

86 results in Keywords: DFT