Results 171 to 180 of about 422,052 (292)

Analyzing Many-Body Charge Transfer Effects With the Fragment Molecular Orbital Method. [PDF]

J Comput Chem
Fedorov DG.
europepmc   +1 more source

Alloy Design Based on Molecular Orbital Method

, 2005
Masahiko Morinaga, Yoshinori Murata, Hiroshi Yukawa   +2 more
openalex   +1 more source

Spin-orbit-induced bound state and molecular signature of the degenerate Fermi gas in a narrow Feshbach resonance [PDF]

, 2013
Kuang Zhang, Gang Chen, Suotang Jia
openalex   +1 more source

Unveiling Multidimensional Physicochemical Design Principles for Tissue Processing Hydrogels

Advanced Functional Materials, EarlyView.
This study establishes a materials‐based design framework for polymer hydrogels in tissue clearing, linking physicochemical properties to performance in tissue processing, labeling, and imaging. By analyzing rheology, swelling, porosity, antibody diffusion, mechanical performance, and thermochemical stability across platforms, this work provides a ...
Sangjae Kim, Siheon Lee, Jinsoo Na, James Sangmin Choo, Inho Kim, Junsang Doh, Jeong‐Yun Sun, Chang Yeol Lee, Juhyuk Park   +8 more
wiley   +1 more source

Stable narrowband blue OLEDs by modulating frontier molecular orbital levels. [PDF]

Nat Commun
Fan XC, Tang X, Zhang TY, Kohata S, Yu J, Chen XK, Wang K, Hatakeyama T, Adachi C, Zhang XH.   +9 more
europepmc   +1 more source

Extended Hückel Molecular Orbital Calculations on the Nucleophile-Initiated Polymerization of α, α-Disubstituted β-Lactones

, 1972
Katsutoshi Ohkubo, Hiroyuki Sakamoto, Keisuke Morita   +2 more
openalex   +2 more sources

Bioinspired Polypeptide Dendrimer‐Modified Thin‐Film Composite Membranes for Selective Lithium‐Magnesium Separation with DFT Insights

Advanced Functional Materials, EarlyView.
We fabricated a biomimetic dendrimer‐modified thin‐film nanocomposite membrane with a coordination‐assisted ion‐selective interface. pH‐responsive polypeptide sites preferentially bind Mg2+ and promote Li+ permeation, as predicted by density functional theory calculations of metal‐ligand interactions.
Mehrasa Yassari, Seyedeh Fatemeh Seyedpour, Bamlak Setegne, Amir Aghaei, Behzad Ahvazi, Mostafa Dadashi Firouzjaei, Mark Elliott, Mohtada Sadrzadeh   +7 more
wiley   +1 more source

Alkaline-adaptive covalent organic framework photocatalysts: synergistic molecular orbital and hydrogen-bond network engineering for H₂O₂ production. [PDF]

Chem Sci
Yu Z, Zhang J, Zhang X, Sun X, Wu G, Zhang Z, Yu F, Hua J.   +7 more
europepmc   +1 more source

Fluoromaticity: The Molecular Orbital Contributions of Fluorine Substituents to the π-Systems of Aromatic Rings. [PDF]

ACS Omega, 2021
Fuhrer TJ, Houck M, Iacono ST.
europepmc   +1 more source

Tetraazahexacene Diimides with Ultralow Lowest Unoccupied Molecular Orbital Levels

Shuhai Qiu, Zhang Li, Xin Jin, Chengxi Zhao, Junzhi Liu, Da‐Hui Qu, Wei Jiang, Zhaohui Wang   +7 more
openalex   +1 more source