Results 201 to 210 of about 1,951,898 (293)

Theoretical Design of Near-Infrared-Absorbing D-A-π-A Dyes with Modified Hagfeldt Donors: A DFT/TDDFT Study. [PDF]

Int J Mol Sci
Huang J, Hu Z.
europepmc   +1 more source

Chemically encoded pH-tunable covalent adhesion by a bacterial thioester domain. [PDF]

Sci Adv
Tokunaga Y, Matsunaga R, Kozuka-Hata H, Oyama M, Tsumoto K.   +4 more
europepmc   +1 more source

pGM5P-26: A Polarizable Gaussian Multipole Water Model with Transferable Temperature-Dependent Thermodynamics. [PDF]

J Chem Theory Comput
Wu Y, Cieplak P, Duan Y, Luo R.
europepmc   +1 more source

Tunable Raman Scattering of Fe(II) Coordination Networks With Magnetic Fields

Angewandte Chemie, EarlyView.
Four heavy Hg(II) coordination networks with paramagnetic Fe(II) sites reveal strong and halogen‐tunable low‐frequency (LF) sub‐terahertz phonons and field‐dependent magnetic transitions. LF phonon spectroscopy and Raman magnetospectroscopy are powerful probes of structure, low‐energy vibration, zero‐field splitting, and spin–phonon coupling supported ...
Guanping Li, Olaf Stefanczyk, Joseph M. Flitcroft, Jonathan M. Skelton, William T. Morrillo, Meagan Oakley, Lulu Xiong, Koji Nakabayashi, Dmitry Smirnov, Komalavalli Thirunavukkuarasu, Mykhaylo Ozerov, Shin‐ichi Ohkoshi, Nicholas F. Chilton   +12 more
wiley   +1 more source

(TD)DFT investigation of donor influence on the electronic and photovoltaic properties of D-π-A-π-A quinoxaline dyes. [PDF]

J Mol Model
Soeiro MM, Rosa NMP, Borges I.
europepmc   +1 more source

Switching ATP‐Forming Phosphoryl‐Transfer Chemistry With a Restricted Set of Amino Acids

Angewandte Chemie, EarlyView.
Constraints on amino acid composition relevant to prebiotic chemistry reshape enzyme chemistry by replacing the canonical mechanism within a conserved protein fold with a distinct ATP‐forming reaction, ADP disproportionation. Such constraints generate alternative catalytic solutions not observed in modern enzymes and point to chemically plausible early
Sota Yagi, Subrata Dasgupta, Shunsuke Tagami, Satoshi Akanuma   +3 more
wiley   +1 more source

Cobalt‐Catalyzed C─N Bond Formation via Metal‐Hydride Hydrogen Atom Transfer (MHAT)

Angewandte Chemie, EarlyView.
Cobalt‐catalyzed metal‐hydride hydrogen atom transfer (Co‐MHAT) converts simple alkenes into C─N bonds under mild, near‐neutral conditions. A shared Co─H‐initiated radical/organocobalt intermediate is channeled into radical trapping, radical‐polar crossover, or radical ligand transfer, unifying hydroamination, hydroazidation, hydroamidation, and remote
Arman Khosravi, Ming‐Yu Ngai
wiley   +1 more source

HS-AFM Reveals Hierarchical RNA Folding Driving Condensate Assembly and Material States. [PDF]

Small
Mahmud SMN, Umeda K, Das T, Shoukat N, Kodera N, Sato H.   +5 more
europepmc   +1 more source

Methane Activation by B5+ Toward a CB5H2+ Isomer Containing a Planar Tetracoordinate Carbon Atom

Angewandte Chemie, EarlyView.
Methane activation by B5+ yields CB5H2+ through H2 elimination. Electronic‐structure calculations connect the nascent dehydrogenation product to a low‐lying isomer containing a planar tetracoordinate carbon atom. ABSTRACT Planar tetracoordinate carbon (ptC) motifs have been identified predominantly in the global‐minimum structures of gas‐phase clusters
Qin‐Wei Zhang, Qiang Chen, Fernando Murillo, Filiberto Ortíz‐Chi, Rui‐Nan Yuan, Fernando Martínez‐Villarino, Aura Gómez‐Heredia, Hong Niu, Rui Wei, Jiao‐Jiao Chen, Yan‐Bo Wu, Gabriel Merino   +11 more
wiley   +1 more source

Active subspace learning for coarse-grained molecular dynamics. [PDF]

J Chem Phys
Wojnar A, Pankavich S, Pak AJ.
europepmc   +1 more source