Results 181 to 190 of about 7,558,016 (299)

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

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

Ferroelectric Quantum Dots for Retinomorphic In‐Sensor Computing

Advanced Materials, EarlyView.
This work has provided a protocol for fabricating retinomorphic phototransistors by integrating ferroelectric ligands with quantum dots. The resulting device combines ferroelectricity, optical responsiveness, and low‐power operation to enable adaptive signal amplification and high recognition accuracy under low‐light conditions, while supporting ...
Tingyu Long, Huanyu Zhou, Jaewan Ko, Hongwei Tan, Jaemin Lim, Yanfei Zhao, Daehan Kang, Eojin Yoon, Gyeong‐Tak Go, Somin Kim, Seung‐Woo Lee, Chan‐Yul Park, Hyojun Choi, Hyeran Kim, Hyung Joong Yun, Sung Hyuk Park, Kwan Sik Park, Jeong Woo Park, Mungeun Kim, Yong Soo Cho, Ho Won Jang, Wenqiang Yang, Min Hyuk Park, Wan Ki Bae, Sebastiaan van Dijken, Joona Bang, Tae‐Woo Lee   +26 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

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

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

Bioinspired Adaptive Sensors: A Review on Current Developments in Theory and Application

Advanced Materials, EarlyView.
This review comprehensively summarizes the recent progress in the design and fabrication of sensory‐adaptation‐inspired devices and highlights their valuable applications in electronic skin, wearable electronics, and machine vision. The existing challenges and future directions are addressed in aspects such as device performance optimization ...
Guodong Gong, You Zhou, Qingxiu Li, Wenyu Zhao, Sunyingyue Geng, Hangfei Li, Yan‐Bing Leng, Shirui Zhu, Guanglong Ding, Yongbiao Zhai, Ziyu Lv, Ye Zhou, Su‐Ting Han   +12 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

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Investigation of the Effect of C-Terminal Adjacent Phenylalanine Residues on Asparagine Deamidation by Quantum Chemical Calculations. [PDF]

Int J Mol Sci
Kato K, Asai H, Nakayoshi T, Mizuno A, Oda A, Ishikawa Y.   +5 more
europepmc   +1 more source