Results 151 to 160 of about 297,991 (240)

DFT Calculation on the Stereochemistry of the Allylic Oxidation. Selenium Dioxide-Mediated Oxidation of an Exocyclic Olefinic Hydrindane Compound

, 2008
Choon-Sup Ra, Eun-Mook Park, Gyoosoon Park   +2 more
openalex   +2 more sources

<i>In Silico</i> Mining of NPACT Database Toward Identification of EBNA1 Inhibitor: Virtual Screening, Molecular Dynamics Simulations, and DFT Calculations. [PDF]

J Trop Med
Ibrahim MAA, Hassan AMA, Abdelrahman AHM, Mekhemer GAH, Sidhom PA, Sayed SRM, Abdelbacki AMM, Hegazy MF.   +7 more
europepmc   +1 more source

Anions of tridentate SPS ligands : Syntheses, X-ray structures and DFT calculations. [PDF]

, 2007
M. Doux, P. Thuéry, Matthias Blug, Pascal Le Floch, Louis Ricard, Thérèse Arliguie   +5 more
openalex  

Methemoglobinemia Caused by 8-Aminoquinoline Drugs: DFT Calculations Suggest an Analogy to H₄B’s Role in Nitric Oxide Synthase [PDF]

, 2011
Haining Liu, Larry Walker, N. P. Dhammika Nanayakkara, Robert J. Doerksen   +3 more
openalex   +1 more source

Mechanisms of CO₂ Absorption in Amino Acid-Based Deep Eutectic Solvents: Insights from Molecular Dynamics and DFT Calculations. [PDF]

J Phys Chem B
Chi HY, Tsao HK, Sheng YJ.
europepmc   +1 more source

As(III) immobilization on gibbsite: Investigation of the complexation mechanism by combining EXAFS analyses and DFT calculations [PDF]

, 2011
Graziele Duarte, Virgínia S.T. Ciminelli, M. S. S. Dantas, Hélio A. Duarte, Igor F. Vasconcelos, Augusto F. Oliveira, K. Osseo‐Asare   +6 more
openalex   +1 more source

Synthesis, molecular docking, pharmacological evaluation, MD simulation, and DFT calculations of quinazolin-12-one derivatives as PDK1 inhibitors. [PDF]

Nanoscale Adv
Sadeghian Z, Bayat M, Gheidari D.
europepmc   +1 more source

Electron Transfer between Two Silyl-Substituted Phenylene Rings: EPR/ ENDOR Spectra, DFT Calculations, and Crystal Structure of the One-Electron Reduction Compound of a Di(m-silylphenylene-disiloxane).

, 2003
C. Dutan, Sylvie Choua, Th. Berclaz, M. Geoffroy, N. Mezailles, Audrey Moores, L. Ricard, P. Le Floch   +7 more
openalex   +1 more source

Electronic fine structure calculation of [Gd(DOTA)(H2O)]– using LF-DFT: The zero field splitting [PDF]

, 2011
Florian Senn, Lothar Helm, Alain Borel, Claude Daul   +3 more
openalex   +1 more source

Revisiting the Mechanistic Pathway of Gas-Phase Reactions in InN MOVPE Through DFT Calculations. [PDF]

Molecules
He X, Xu N, Xue Y, Zhang H, Zuo R, Xu Q.
europepmc   +1 more source