Results 191 to 200 of about 638,897 (327)

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software. [PDF]

Molecules
Zhu X, Wei Y, Liu X.
europepmc   +1 more source

Definition of the Acceptor Substrate Binding Specificity in Plant Xyloglucan Endotransglycosylases Using Computational Chemistry. [PDF]

Int J Mol Sci, 2022
Stratilová B, Stratilová E, Hrmova M, Kozmon S.   +3 more
europepmc   +1 more source

Enhancing Optoelectronic Properties in Phthalocyanine‐Based SURMOFs: Synthesis of ABAB Linkers by Avoiding Statistical Condensation with Tailored Building Blocks

Advanced Functional Materials, EarlyView.
A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer, Mareen Stahlberger, Xiaojing Liu, Yi Luo, Niklas E. Häußermann, Puja Singhvi, Yidong Liu, Olaf Fuhr, Martin Nieger, Lars Heinke, Thomas Heine, Christof Wöll, Stefan Bräse   +12 more
wiley   +1 more source

A computational chemistry-based approach to optimizing PD-1/PD-L1 inhibitors. [PDF]

Front Chem
Zhai M, Ji S, Hu H, Wu Y, Shi Y, Zhu R, Jiang Y, Yang Y.   +7 more
europepmc   +1 more source

Merging cultures and disciplines to create a drug discovery ecosystem at Virginia commonwealth university: Medicinal chemistry, structural biology, molecular and behavioral pharmacology and computational chemistry. [PDF]

SLAS Discov, 2023
Kellogg GE, Cen Y, Dukat M, Ellis KC, Guo Y, Li J, May AE, Safo MK, Zhang S, Zhang Y, Desai UR.   +10 more
europepmc   +1 more source

The Extensible Computational Chemistry Environment: A Problem Solving Environment for High Performance Theoretical Chemistry

, 2003
Gary D. Black, Karen Schuchardt, Deborah K. Gracio, Bruce Palmer   +3 more
openalex   +1 more source

2D‐RNA‐coupling numbers: A new computational chemistry approach to link secondary structure topology with biological function [PDF]

, 2007
Humberto González‐Díaz, Guillermı́n Agüero-Chapin, Javier Varona, Reinaldo Molina, Giovanna Delogu, Lourdes Santana, Eugenio Uriarte, Gianni Podda   +7 more
openalex   +1 more source

Electricity Generation From Ambient Water Evaporation in the Absence of Sunlight via PVA‐Based Porous Hydrogels

Advanced Functional Materials, EarlyView.
In this article, a water‐evaporation driven energy harvester is devised that works even in the absence of sunlight. This is achieved by combining PVA hydrogel with thermoelectrics (TEG) to directly capture energy from water evaporation. Under mild conditions (RH 40%, T of 26 °C, and 2.8 m s−1 wind), 1.71 mW (1.02 W m−2) power can be generated, >3 fold ...
Zichen Gong, Ady Suwardi, Jing Cao
wiley   +1 more source

Computational Chemistry Column

CHIMIA, 1990
J. Weber, H. Huber, H. P. Weber
doaj   +2 more sources