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Nanoscale|February 25, 2021
Single-layer polymeric tetraoxa[8]circulene modified by s-block metals: toward stable spin qubits and novel superconductorsLyudmila V Begunovich, Artem V Kuklin, Gleb V Baryshnikov, et al.
Journal of Chemical Information and Modeling|August 28, 2019
Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational ChangesYang Zhou, Rongfeng Zou, Guanglin Kuang, et al.
ACS Applied Materials & Interfaces|October 11, 2014
A switchable bis-branched [1]rotaxane featuring dual-mode molecular motions and tunable molecular aggregationHong Li, Xin Li, Zhan-Qi Cao, et al.
Journal of Molecular Modeling|February 6, 2017
Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional studyGleb V Baryshnikov, Sergey V Bondarchuk, Valentina A Minaeva, et al.
Physical Chemistry Chemical Physics : PCCP|October 7, 2016
Theoretical study of the binding profile of an allosteric modulator NS-1738 with a chimera structure of the α7 nicotinic acetylcholine receptorGuanglin Kuang, Xu Wang, Christer Halldin, et al.
Journal of Chemical Information and Modeling|February 14, 2020
Free Energy Profile and Kinetics of Coupled Folding and Binding of the Intrinsically Disordered Protein p53 with MDM2Rongfeng Zou, Yang Zhou, Yong Wang, et al.
Journal of Chemical Theory and Computation|November 25, 2015
Density Functional Restricted-Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in SolutionZilvinas Rinkevicius, N Arul Murugan, Jacob Kongsted, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|April 4, 2017
Selective Dual-Channel Imaging on Cyanostyryl-Modified Azulene Systems with Unimolecularly Tunable Visible-Near Infrared LuminescenceYunyun Zhou, Yaping Zhuang, Xin Li, et al.
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