Results 181 to 190 of about 37,517 (252)

Reformulation of the protein databank for real-time search of geometrical attributes of protein structures. [PDF]

Front Mol Biosci
Azeem M, Lee C, Hein A, Ott C, Valafar H.   +4 more
europepmc   +1 more source

Cis–Trans Rotational Isomerism of Formic Acid, Sulfur, and Selenium Analogues and Their Dimers: Chemical Kinetics Under Interstellar Conditions

International Journal of Chemical Kinetics, EarlyView.
ABSTRACT We present chemical kinetic rate constants for the cis to trans isomerisation or rotamerization of monomeric seleno‐, thio‐, and formic acids and that of three of their dimeric species, based on variational transition state theory and multidimensional tunneling calculations in the gas‐phase, from 10 K to 300 K. These provide, firstly, reliable
Judith Wurmel, John M. Simmie
wiley   +1 more source

Structural dynamics of DNA mimic foldamers. [PDF]

Chem Sci
Loos M, Thurecht L, Wu J, Corvaglia V, Liu Z, Pophristic V, Zacharias M, Huc I.   +7 more
europepmc   +1 more source

Beyond Directions: Symmetry‐Aware Rotation Sets for Triaxial Diffusion Encoding by Geometric Filter Optimization

Magnetic Resonance in Medicine, EarlyView.
ABSTRACT Purpose To improve the accuracy of diffusion‐weighted powder average signals for diffusion encoding with arbitrary b‐tensors. Methods We identify an intrinsic dihedral (D2$$ {D}_2 $$) symmetry of diffusion signals for arbitrary diffusion encoding, which defines their natural signal space (a quotient of 3D rotations).
Sune Nørhøj Jespersen, Filip Szczepankiewicz   +1 more
wiley   +1 more source

Structure and function of periplasmic nitrate reductase. [PDF]

Biochem Soc Trans
Mongkonpruthangkoon C, Giri NC, Basu P.
europepmc   +1 more source

A green solvent processable, self‐doped N‐annulated perylene butyl tetraester applied as a solar cell cathode interlayer

Polymer International, EarlyView.
A new organic molecular cathode interlayer is presented built upon the perylene butyl tetraester scaffold. The new molecule incorporates N‐annulation and a functional amine group to control optical, electrochemical and physical properties and delivers excellent solar cell performance. Abstract We report a new amino‐bay‐substituted, N‐annulated perylene
Kathryn M Wolfe, Shahidul Alam, Zachary T Gardner, Biswajit Pal, Alexander Harrison, Frédéric Laquai, Chad Risko, Gregory C Welch   +7 more
wiley   +1 more source

Cyclic Tetraindoles with a Cyclooctatetraene Core: Controlling Planarity and Antiaromatic Character via N-Alkylation. [PDF]

Chemistry
Fujimoto K, Hirose R, Masu H, Takahashi M.   +3 more
europepmc   +1 more source

An all‐polymer blend for photovoltaic applications: A combined photoabsorption, photoemission and ab initio multi‐configurational study

Polymer International, EarlyView.
Near‐edge X‐ray absorption fine structure, X‐ray photoelectron spectroscopy and multi‐configuration self‐consistent field results show, respectively, preferential edge‐on and face‐on orientations for the thiophene and naphthalene diimide units of the PBDB‐T‐SF:P(NDI2OD‐T2) all‐polymer blend, and surface accumulation of the acceptor.
Cássia Ferreira Coutinho Pereira, Luís Felipe de Lima Pimentel, Alexandre B. Rocha, Maria Luiza M. Rocco   +3 more
wiley   +1 more source

Rewiring Receptor Activation: Mechanistic Insights into Toggle Switch Modulation by 25CN-NBx Compounds. [PDF]

ACS Chem Neurosci
Palmisano VF, Vidal Sánchez M, Nogueira JJ.   +2 more
europepmc   +1 more source

Impacts of Fluorination at the Ortho‐Position of Carboxy Groups on Tetrakis(biphenyl)ethene‐Based Hydrogen‐Bonded Framework

Small, EarlyView.
This work provides new findings on the effect of fluorination on the substitution of TPE derivatives and the modulation of the structure and fluorescence properties of hydrogen‐bonded organic framework (HOF) of F‐CBPE. ABSTRACT Fluorination of building block molecules is one of the effective engineering approaches to modulate molecular assembly in ...
Takuto Fujii, Mario de la Hoz Tomás, Ryusei Oketani, Boiko Cohen, Ken‐ichi Otake, Kazuki Shiga, Norimitsu Tohnai, Abderrazzak Douhal, Ichiro Hisaki   +8 more
wiley   +1 more source