Results 141 to 150 of about 422,052 (292)

Orthogonal Inverse-Electron-Demand Cycloaddition Reactions Controlled by Frontier Molecular Orbital Interactions. [PDF]

Org Lett, 2023
Svatunek D, Chojnacki K, Deb T, Eckvahl H, Houk KN, Franzini RM.   +5 more
europepmc   +1 more source

PRELIVE: A Framework for Predicting Lipid Nanoparticles In Vivo Efficacy and Reducing Reliance on Animal Testing

Advanced Functional Materials, EarlyView.
PREdicting LNP In Vivo Efficacy (PRELIVE) framework enables the prediction of lipid nanoparticle (LNPs) organ‐specific delivery through dual modeling approaches. Composition‐based models using formulation parameters and protein corona‐based models using biological fingerprints both achieve high predictive accuracy across multiple organs.
Belal I. Hanafy, Chuan‐En Lu, Kai Liu, Audrey Gallud   +3 more
wiley   +1 more source

Tin‐Oxo Nanocluster Extreme UV Photoresists Equipped with Chemical Features for Atmospheric Stability and High EUV Sensitivity

Advanced Functional Materials, EarlyView.
Fluoroalkyl‐functionalized tin–oxo nanoclusters (N‐TOC6) enable robust pattern formation through ligand crosslinking under EUV exposure without thermal processing. Sn–F coordination mitigates the Lewis acidity of Sn centers, suppressing reactions with airborne molecules and improving post‐exposure pattern stability.
Yejin Ku, Gayoung Kim, Minseung Kim, Hyungju Ahn, Jin‐Kyun Lee, Jiho Kim, Byeong‐Gyu Park, Dohyun Moon, Sangsul Lee, Seohyeon Lee, Yu Ha Jang, Byung Jun Jung, Hyunseok Kim, Changhyeon Lee, Su‐Mi Hur, Ji Young Park, Chawon Koh, Tsunehiro Nishi, Hyun‐Woo Kim   +18 more
wiley   +1 more source

Molecular orbital and topological electron density study of n → π* interactions: amides and thioamides cases. [PDF]

RSC Adv, 2023
Briceño-Vargas FM, Quesadas-Rojas M, Mirón-López G, Cáceres-Castillo D, Carballo RM, Mena-Rejón GJ, Quijano-Quiñones RF.   +6 more
europepmc   +1 more source

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

Advanced Functional Materials, EarlyView.
Permanent magnets derive their extraordinary strength from deep, universal electronic‐structure principles that control magnetization, anisotropy, and intrinsic performance. This work uncovers those governing rules, examines modern modeling and AI‐driven discovery methods, identifies critical bottlenecks, and reveals electronic fingerprints shared ...
Prashant Singh
wiley   +1 more source

A Quantitative Molecular Orbital Perspective of the Chalcogen Bond. [PDF]

ChemistryOpen, 2021
de Azevedo Santos L, van der Lubbe SCC, Hamlin TA, Ramalho TC, Matthias Bickelhaupt F.   +4 more
europepmc   +2 more sources

In Silico Design of Natural Inhibitors of ApoE4 from the Plant Moringa oleifera: Molecular Docking and Ab Initio Fragment Molecular Orbital Calculations. [PDF]

Molecules, 2023
Shaji D, Nagura Y, Sabishiro H, Suzuki R, Kurita N.   +4 more
europepmc   +1 more source

Counterion Dependent Side‐Chain Relaxation Stiffens a Chemically Doped Thienothiophene Copolymer

Advanced Functional Materials, EarlyView.
Oxidation of a thienothiophene copolymer, p(g3TT‐T2), via different doping strategies and dopant molecules resulted in materials with similar oxidation levels and a high electrical conductivity of ≈100 S cm−1. However, mechanical properties varied significantly, with sub‐glass transition temperatures and elastic moduli spanning from –44°C to –3°C and ...
Mariavittoria Craighero, Meghna Jha, Elsa Veronica Flores‐Vela, Joost Kimpel, Andreas Schaefer, Jiali Guo, Jesika Asatryan, Alberto Peinador Veiga, Shuichi Haraguchi, Per‐Anders Carlsson, Jaime Martín, Mariano Campoy‐Quiles, Christian Müller   +12 more
wiley   +1 more source

Molecular orbital theory in cavity QED environments. [PDF]

Nat Commun, 2022
Riso RR, Haugland TS, Ronca E, Koch H.
europepmc   +1 more source

Investigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method [PDF]

, 2019
Hocheol Lim, Jung-Ho Chun, Xuemei Jin, Jongwan Kim, JeongHyeok Yoon, Kyoung Tai No   +5 more
openalex   +1 more source