Results 181 to 190 of about 7,655,786 (300)

Preferential Solvation of Zwitterionic Benzo-[f]-Quinolinium Ylids in Binary Solvent Mixtures: Spectral Study and Quantum Chemical Calculations. [PDF]

Molecules
Avadanei MI, Avadanei OG, Dorohoi DO.
europepmc   +1 more source

Halogen Bonding in Haspin-Halogenated Tubercidin Complexes: Molecular Dynamics and Quantum Chemical Calculations. [PDF]

Molecules, 2022
Zhou Y, Wong MW.
europepmc   +1 more source

Synthesis and quantum chemical calculations of 2,4-dioxopentanoic acid derivatives-Part II

, 2017
The 2,4-dioxopentanoic acid derivatives (3d-f) wereobtained from the reaction of 4-acetyl-5-(1-naphthyl)furan-2,3-dione (1) with various nitrogenous nucleophiles (2d-f). Thestructures of these newly synthesized compounds (3d-f) weredetermined from the FT-
KÖKBUDAK, ZÜLBİYE, Özalp, Ayhan, KANDEMİRLİ, FATMA, SARAÇOĞLU, MURAT   +3 more
core  

Material Coupling in Hybrid Neuromorphic Devices: From Fundamentals to System‐Level Applications

Advanced Functional Materials, EarlyView.
Hybrid neuromorphic devices utilize heterointerfaces between emerging semiconductors, where charge transfer and trapping, ion or defect modulation, and photogating are translated into synaptic functions. This paper discusses coupling strategies that tailor interfacial electronic and ionic properties in organic semiconductors, metal oxides, two ...
Minsu So, Sunwoo Jeong, Youngmin Han, Fabrizio Torricelli, Hocheon Yoo, Junhwan Choi   +5 more
wiley   +1 more source

Dimercaprol (BAL): Insights into conformational stability, fragmentation pathways via tandem LR-ESI, HR-EI mass spectrometry, and gas-phase thermochemical properties from quantum chemical calculations. [PDF]

PLoS One
Molano MF, Gómez Gómez AM, Moncayo-Lasso A, Bejarano CA, Diaz JE, Buendía-Atencio C, Delgado MÁ, Lorett Velásquez VP, Loaiza AE, Mejía SM.   +9 more
europepmc   +1 more source

Galangal-Cinnamon Spice Mixture Blocks the Coronavirus Infection Pathway through Inhibition of SARS-CoV-2 M^Pro, Three HCoV-229E Targets; Quantum-Chemical Calculations Support In Vitro Evaluation. [PDF]

Pharmaceuticals (Basel), 2023
El-Hosari DG, Hussein WM, Elgendy MO, Elgendy SO, Ibrahim ARN, Fahmy AM, Hassan A, Mokhtar FA, Hussein MF, Abdelrahim MEA, Haggag EG.   +10 more
europepmc   +1 more source

Highly Efficient and Stable Roll‐to‐Roll Coated Perovskite Solar Cells Enabled by Antisolvent Vapor‐Assisted Crystallization

Advanced Functional Materials, EarlyView.
Antisolvent Vapour‐Assisted Crystallization (AVAC) enables controlled perovskite crystallization through precisely metered antisolvent vapour, eliminating liquid antisolvent waste. Compatible with roll‐to‐roll (R2R) slot‐die coating, AVAC produces uniform, pinhole‐free films with enlarged grains, delivering efficiencies of 18.3% for R2R fabricated ...
Narendra Pai, Andrew D. Scully, Yogesh Gulia, Aaron Seeber, Jueng‐Eun Kim, Luke J. Sutherland, Doojin Vak, Jacob Yin, Mark Greaves, Malisja de Vries, Mei Gao, Dechan Angmo   +11 more
wiley   +1 more source

Development of Novel Inhibitors for Alzheimer's Disease from <i>Erythrina variegata</i> L. Extract-Derived Clusters Using Molecular Docking, QSAR Modeling, Quantum Chemical Calculations, and Molecular Dynamics Simulations. [PDF]

ACS Omega
Hua OH, Tran Thai H, Hoang Son NL, Le Ha V, Huyen Tran T, Phung Nguyen V, Van Anh TT, Le Thi H, Duc Cuong N, Van Tat P.   +9 more
europepmc   +1 more source

Revealing Internal Rotation and ¹⁴N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and Quantum Chemical Calculations. [PDF]

Molecules, 2023
Baweja S, Antonelli E, Hussain S, Fernández-Ramos A, Kleiner I, Nguyen HVL, Sanz ME.   +6 more
europepmc   +1 more source

Thermally Robust Room‐Temperature Interlayer Excitons in a Hybrid van der Waals Heterostructure

Advanced Functional Materials, EarlyView.
We report an optically active interlayer exciton in a hybrid van der Waals (PEA)2PbBr4/MoS2 heterostructure that remains thermally stable up to 400 K. The emission exhibits polarization anisotropy consistent with an out‐of‐plane optical transition‐dipole component and shows lifetime extension indicative of electron–hole separation.
Seoyeon Ko, Hyeon Jun Jeong, Soungmin Bae, Jieun Jo, Chan Kwon, Hayoung Ko, Dong Hyeon Kim, Hyunjung Shin, Mun Seok Jeong, Seokhyun Yoon   +9 more
wiley   +1 more source