Results 131 to 140 of about 46,736 (253)

Fast Fourier Transform Enables Automated Parametrization of Complex Dihedral Potentials in All-Atom and Coarse-Grained Force Fields. [PDF]

J Chem Inf Model
Flores-Trujillo HT, Rodríguez-Segura GL, Amador-Bedolla C, Dominguez L.   +3 more
europepmc   +1 more source

Polarity on Demand: Nucleophilic, Electrophilic, and Ambiphilic Reactivity at a 9,10‐Dihydro‐9,10‐Disilaanthracene Platform

Chemistry – A European Journal, EarlyView.
A 9,10‐dihydro‐9,10‐disilaanthracene platform was efficiently synthesized and features intrinsically electrophilic Si sites. Upon stepwise reductive Si─H bond cleavage, these Si sites are converted into nucleophilic centers. This controlled polarity switching also enables ambiphilic reactivity within a homo‐heteroelement framework.
Moritz Schmidt, Alexander Virovets, Eugenia Peresypkina, Hans‐Wolfram Lerner, Matthias Wagner   +4 more
wiley   +1 more source

Molecular basis for alternative charge separation pathways in type-II photosynthetic reaction centers. [PDF]

PNAS Nexus
Noji T, Saito K, Tamura H, Ishikita H.
europepmc   +1 more source

Synthesis and Optical Properties of Diboron Complexes of 1,4‐Anthraquinone Derivatives

Chemistry – A European Journal, EarlyView.
1,4‐Diboron complexes exhibit near‐infrared fluorescence, in contrast to non‐emissive 1,5‐diboron analogues. Fluorescence quantum yields decrease with increasing electron‐donating substituents, attributed to enhanced nonradiative decay via intramolecular PeT.
Yasuhiro Kubota, Ayumi Ogasawara, Ayato Hakamada, Naoya Suzuki, Masayasu Taki, Shota Mizuno, Toshiyasu Inuzuka, Kazumasa Funabiki, Chie Yamada‐Kubota, Miho Kuwahara, Tetsuya Hara   +10 more
wiley   +1 more source

Dimercaprol (BAL): Insights into conformational stability, fragmentation pathways via tandem LR-ESI, HR-EI mass spectrometry, and gas-phase thermochemical properties from quantum chemical calculations. [PDF]

PLoS One
Molano MF, Gómez Gómez AM, Moncayo-Lasso A, Bejarano CA, Diaz JE, Buendía-Atencio C, Delgado MÁ, Lorett Velásquez VP, Loaiza AE, Mejía SM.   +9 more
europepmc   +1 more source

Titanium‐Catalyzed Diastereoselective Keto‐ and Iminonitrile Cyclizations

Chemistry – A European Journal, EarlyView.
The titanium(III)‐catalyzed diastereoselective cyclization of readily‐available substituted ketonitriles gives cyclopentanones in good yield and stereoselectivity. Subsequent 1,2‐addition allows the preparation of cyclopentyls with three consecutive stereocenters.
Christoph Kern, Ritu Singh, Michael A. Unkrig‐Bau, Lukas Jakob, Jan Streuff   +4 more
wiley   +1 more source

Stereoelectronic and hydrogen-bonding effects on hydroxyproline conformation. [PDF]

Commun Chem
Matsumura F, Gómez Argudo P, Bonn M, Giubertoni G, Hunger J.   +4 more
europepmc   +1 more source

Synthesis and Structure of an S‐Shaped Double Expanded Helicene With Seven Fused Anthracene Units

Chemistry – A European Journal, EarlyView.
The anthracene‐fused aromatic compound was synthesized by four‐fold cycloisomerization of the corresponding alkyne precursor. X‐ray crystallographic analysis revealed that this compound had a double helical structure of Ci symmetry, in which the terminal and central anthracene units were triply stacked.
Shinji Toyota, Kaito Hohno, Takehiro Kihara, Yu Watanabe, Yuki Shigihara, Eiji Tsurumaki, Masahiro Yamashina   +6 more
wiley   +1 more source

Revisiting the Explanations of the Beta-Sheet Twist and Its Handedness. [PDF]

Int J Mol Sci
Ruth B, Fichtner M, Schuster S.
europepmc   +1 more source

Metal‐Ion Regulated Light‐Free Z→E Isomerization of Azobenzene Glycomacrocycle

Chemistry – A European Journal, EarlyView.
Metal ion‐catalyzed Z→E isomerization of photoswitchable azobenzene glycomacrocycle: A new azobenzene‐based glycomacrocycle is capable of forming a 1:1 complex with divalent metal ions in both E‐ and Z‐isomers. The complexes undergo light‐free Z→E isomerization in a timescale spanning from seconds to weeks.
Yang Zhou, Jinbiao Jiao, Mathieu Lordez, Jean‐Yves Salpin, Juan Xie   +4 more
wiley   +1 more source