Results 161 to 170 of about 649,054 (286)

Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches. [PDF]

Front Chem, 2023
Ahmad I, Kuznetsov AE, Pirzada AS, Alsharif KF, Daglia M, Khan H.   +5 more
europepmc   +1 more source

THE POTENTIAL AGAINST METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS OF JATROPHONE FROM JATROPHA PODAGRICA THROUGH MOLECULAR DYNAMIC INTERACTION WITH PENICILLIN-BINDING PROTEIN 2A: INSIGHTS FROM COMPUTATIONAL CHEMISTRY ANALYSIS

Trần Mạnh Hùng, Trương Phú Chí Hiếu, Nguyen Thị Thanh Van, Светлана Носкова, Phu Tran Vinh Pham   +4 more
openalex   +1 more source

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

Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study. [PDF]

Molecules
Catalán-Fenollosa D, Carmona-García J, Borrego-Sánchez A, Saiz-Lopez A, Roca-Sanjuán D.   +4 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

Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data-Driven Approaches with Traditional Computational Chemistry Algorithms. [PDF]

ChemistryOpen
Zazza C, Sanna N, Borocci S, Grandinetti F.   +3 more
europepmc   +1 more source

Exploring the Supramolecular Interactions and Thermal Stability of Dapsone:Bipyridine Cocrystals by Combining Computational Chemistry with Experimentation. [PDF]

Cryst Growth Des, 2023
Racher F, Petrick TL, Braun DE.
europepmc   +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

Exploring the Cocrystal Landscape of Posaconazole by Combining High-Throughput Screening Experimentation with Computational Chemistry. [PDF]

Cryst Growth Des, 2023
Guidetti M, Hilfiker R, Kuentz M, Bauer-Brandl A, Blatter F.   +4 more
europepmc   +1 more source

Sombor indices in main group metal chemistry: Computational evaluation of bismuth(iii) iodide, oxide/silicate frameworks, and dendrimers for QSAR applications

Xiujun Zhang, Sadia Noureen, Saliha Kamran, Sobhy M. Ibrahim, Adnan Aslam   +4 more
openalex   +1 more source