Results 251 to 260 of about 166,181 (310)

Supramolecular Structure of Sulfonamide-Substituted Silatranes: Quantum Chemical DFT Calculations. [PDF]

Int J Mol Sci
Chipanina NN, Adamovich SN, Nalibayeva AM, Abdikalykov YN, Oznobikhina LP, Oborina EN, Rozentsveig IB.   +6 more
europepmc   +1 more source

When Poor Exciton Dissociation Limits Photocurrents in Organic Solar Cells: Why Low Offset Non‐Fullerene Acceptor Blends Can't Be Efficient

Advanced Materials, EarlyView.
The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley   +1 more source

The Influence of Hydrazo and Azo Bonds on the Conformation of New 4-Methyl-3,5-dinitro-2-(2-phenylhydrazinyl)pyridine and Its Azo Derivative-Structural Properties, Vibrational Spectra and Quantum Chemical DFT Calculations. [PDF]

Int J Mol Sci
Michalski J, Kucharska E, Bryndal I, Dymińska L, Sąsiadek W, Pyra A, Lisiecki R, Ptak M, Hanuza J.   +8 more
europepmc   +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

<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

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

DFT Calculations on Metal-Nucleobase Complexes

, 2009
openaire   +3 more sources

Evidence for Methylaluminoxane (MAO) Molecular Structure and Reactivity from Ultrahigh Magnetic Field ²⁷Al MAS NMR Spectroscopy Combined with DFT Calculations. [PDF]

Angew Chem Int Ed Engl
Szeto K, Taoufik M, Fayon F, Gajan D, Zurek E, Autschbach J, Trébosc J, Delevoye L, Gauvin RM.   +8 more
europepmc   +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

TD-DFT calculation raw files

Majumder, Ranabir, Mahitosh, Mandal
openaire   +2 more sources