Results 231 to 240 of about 4,874,213 (359)

Combining the Fragment Molecular Orbital and GRID Approaches for the Prediction of Ligand-Metalloenzyme Binding Affinity: The Case Study of hCA II Inhibitors. [PDF]

Molecules
Paciotti R, Re N, Storchi L.
europepmc   +1 more source

An example molecular orbital calculation using the Sachs graph method [PDF]

, 1992
Jerry Ray Dias
openalex   +1 more source

Reducing Open‐Circuit Voltage Losses in Wide‐Bandgap FAPbBr3 Perovskite Solar Cells for Continuous Unassisted Light‐Driven Water Splitting

Advanced Functional Materials, EarlyView.
The combination of formamidinium thiocyanate and 1,3‐propane diammonium iodide for bulk and top‐surface passivation, and a ternary fullerene blend to improve energy band alignment, suppresses energy losses in wide‐bandgap FAPbBr3 perovskite solar cells.
Laura Bellini, Daniël Grosfeld, Bruno Branco, Guus J. W. Aalbers, Lana M. Kessels, Willemijn H. M. Remmerswaal, Nicolas Daub, Kunal Datta, Martijn M. Wienk, René A. J. Janssen   +9 more
wiley   +1 more source

Electron Density and Molecular Orbital Analyses of the Nature of Bonding in the η³-CCH Agostic Rhodium Complexes Preceding the C-C and C-H Bond Cleavages. [PDF]

Molecules
Efremenko I.
europepmc   +1 more source

The Nature of Nonclassical Carbonyl Ligands Explained by Kohn-Sham Molecular Orbital Theory. [PDF]

Chemistry, 2020
van der Lubbe SCC, Vermeeren P, Fonseca Guerra C, Bickelhaupt FM.   +3 more
europepmc   +1 more source

A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons

, 1952
K. Fukui, T. Yonezawa, H. Shingu
semanticscholar   +1 more source

Unveiling Aggregation‐Induced Singlet Fission in Push–Pull Diketopyrrolopyrrole Water Dispersed Nanoaggregates and Thin Films

Advanced Functional Materials, EarlyView.
Aggregates of diketopyrrolopyrrole dipolar and quadrupolar systems exhibit panchromatic absorption spectra extending in the entire visible range. Upon aggregation in water and in the solid state, their fluorescence is almost completely quenched and their singlet excited state lifetime is significantly shortened.
Roberto Cantoni, Martina Alebardi, Eliana Maria D'Amato, Charu Popli, Yuvraj Patil, Pietro Mancini, Alessandro Di Michele, Anna Spalletti, Rajneesh Misra, Theodore Goodson, Benedetta Carlotti   +10 more
wiley   +1 more source

FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses. [PDF]

J Chem Inf Model
Moriwaki H, Kawashima Y, Watanabe C, Kamisaka K, Okiyama Y, Fukuzawa K, Honma T.   +6 more
europepmc   +1 more source

A Molecular Orbital Consideration on the Polarographic Reduction of Stilbene Derivatives

, 1958
Takayuki Fueno, Keiji Morokuma, Junji Furukawa   +2 more
openalex   +1 more source

Anomalous molecular orbital variation upon adsorption on a wide band gap insulator [PDF]

, 2010
Wei Chen, Christoph Tegenkamp, H. Pfnür, Thomas Bredow   +3 more
openalex   +1 more source