Results 91 to 100 of about 131,197 (331)
N-Acetyl-N-[2,4-dicyano-1-(4-methoxyphenyl)-9,10-dihydrophenanthren-3-yl]acetamide
Acta Crystallographica Section E, 2012 In the title compound, C27H21N3O3, the cyclohexa-1,3-diene ring has a screw-boat conformation, and the fused ring system is folded, the dihedral angle between the outer benzene rings being 27.61 (6)°. The N-acetylacetamide residue (r.m.
Abdullah M. Asiri +4 more
doaj +1 more source
Advanced Science, EarlyView.A synergistic electron transfer (ET) optimization strategy modulating conformational dynamics, ET pathway, and substrate orientation is proposed for self‐sufficient cytochrome P450s. Guided by this strategy, a P450 variant with improved ET and catalytic efficiency was identified, and the underlying molecular basis was revealed by computational analysis.
Ziqi Liang +9 more
wiley +1 more source
Achieving Chemical Accuracy in Cyclodextrin Host–Guest Binding via Integrative Atomistic Modelling
Advanced Science, EarlyView.A generalizable computational framework is presented that overcomes long‐standing challenges in modelling cyclodextrin host‐guest binding by integrating host‐specific force‐field refinement, equilibrium enhanced sampling, nonequilibrium alchemical switching, convolution sampling of independent works, rigorous finite‐size corrections, and QM‐based ...
Xiaohui Wang +7 more
wiley +1 more source
2,2′-(1-Phenyl-1H-pyrazole-3,5-diyl)diphenol
Acta Crystallographica Section E, 2009 The title compound, C21H16N2O2, was derived from 1-(2-hydroxyphenyl)-3-(-methoxyphenyl)propane-1,3-dione. The molecular structure of the title compound is stabilized by an intramolecular O—H...N hydrogen bond.
Michael Bolte +4 more
doaj +1 more source
A Torsional potential for graphene derived from fitting to DFT results
, 2017 We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation energy of graphene
Chatzidakis, Georgios D. +3 more
core +1 more source
Advanced Science, EarlyView.We report, for the first time, an external electric field (EEF) strategy to achieve co‐aggregation of conjugated polymer blends (i.e., poly(3‐butylthiophene) and poly[3,3'''‐dialkyl‐quaterthiophene]s) in the solution and thus their cocrystals in thin films, demonstrating cocrystal‐improved charge mobilities due to the synergy of two components ...
Yanan Guo, Hao Zheng, Juan Peng
wiley +1 more source
(2-Chloropyrimidin-4-yl)ferrocene
Acta Crystallographica Section E, 2014 In the title compound, [Fe(C5H5)(C9H6ClN2)], the two cyclopentadienyl rings are almost parallel, subtending a dihedral angle of 3.01 (5)°. The dihedral angle between the substituted cyclopentadienyl ring and the pyrimidinyl ring is 12.02 (1)°.
Guo-Qing Shi +4 more
doaj +1 more source
Maximal rank root subsystems of hyperbolic root systems
, 2003 A Kac-Moody algebra is called hyperbolic if it corresponds to a generalized Cartan matrix of hyperbolic type. We study root subsystems of root systems of hyperbolic algebras.
Tumarkin, P.
core +1 more source
Advanced Science, EarlyView.UHSR translates complex chemical behavior into clear and explainable equations. Applied to thin‐layer chromatography, it automatically uncovers the mathematical rules linking a molecule's structure to its polarity. This approach matches the accuracy of advanced AI while providing interpretable results, earning greater trust from chemists. The method is
Siyu Lou +4 more
wiley +1 more source
4-[(6-Chloro-2-pyridyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxaspiro[4.5]dec-3-en-2-one
Acta Crystallographica Section E, 2009 In the title compound, C21H18Cl3NO3, the cyclohexane ring is in a chair conformation. The five-membered ring forms a dihedral angle of 69.89 (2)° with the benzene ring. The dihedral angle between the benzene and pyridine rings is 14.03&
Liang-zhong Xu +3 more
doaj +1 more source