Results 131 to 140 of about 10,224 (255)

Comparative Assessment of Free Energy Computational Methods for Revealing the Interactions Driving PARP1 Selective Inhibition. [PDF]

J Chem Inf Model
Feito A, DeMoya-Valenzuela N, Privat C, Tejedor AR, DelValle-Carrillo M, Cembellín S, Paniagua-Herranz L, Garaizar A, Oller-Iscar J, Ocana A, Espinosa JR.   +10 more
europepmc   +1 more source

Linear Solvation Energy Relationship of Some Aromatic Compounds in RP-HPLC

Asian Journal of Chemistry, 2013
Y. Jin, L.H. Yan, M.J. Jin, Y.D. Cheng, K.H. Row   +4 more
openaire   +1 more source

Counterion Dependent Side‐Chain Relaxation Stiffens a Chemically Doped Thienothiophene Copolymer

Advanced Functional Materials, EarlyView.
Oxidation of a thienothiophene copolymer, p(g3TT‐T2), via different doping strategies and dopant molecules resulted in materials with similar oxidation levels and a high electrical conductivity of ≈100 S cm−1. However, mechanical properties varied significantly, with sub‐glass transition temperatures and elastic moduli spanning from –44°C to –3°C and ...
Mariavittoria Craighero, Meghna Jha, Elsa Veronica Flores‐Vela, Joost Kimpel, Andreas Schaefer, Jiali Guo, Jesika Asatryan, Alberto Peinador Veiga, Shuichi Haraguchi, Per‐Anders Carlsson, Jaime Martín, Mariano Campoy‐Quiles, Christian Müller   +12 more
wiley   +1 more source

Predicting Chromatographic Retention Times from Quantum-Chemical Solvation Free Energies: A Pilot Study of Oxysterols. [PDF]

J Phys Chem A
Janesko BG, Li L.
europepmc   +1 more source

Ferroelectricity in Antiferromagnetic Wurtzite Nitrides

Advanced Functional Materials, EarlyView.
We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +1 more source

Solvating magnesium polysulfides enables low-barrier speciation for magnesium sulfur batteries. [PDF]

Nat Commun
Li J, Zhao W, Guo K, Shi S, Zhang Y, Yang X.   +5 more
europepmc   +1 more source

Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework

Advanced Functional Materials, EarlyView.
The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu, Jun Xu, Minmin Fan, Jingcheng Xu, Mengyuan Li, Yun Gong, Weiwei Yang, Lei Li, Yong Zhou, Deqiang Zhao, Yuhua Xue, Xingtao Xu, Chang Q. Sun, Liming Dai   +13 more
wiley   +1 more source

Solvation engineering decouples bulk and interfacial chemistry for robust potassium-ion batteries. [PDF]

Nat Commun
Zhang D, Fu H, Ma X, Rao AM, Yang Y, Li F, Li X, Zhou J, Lu B.   +8 more
europepmc   +1 more source

Strain‐Programmable Luminescent Adhesive Patch With Tartrazine‐Mediated Optical Skin Clearing for Photochemical Tissue Bonding

Advanced Functional Materials, EarlyView.
We propose a suture‐complementary approach that integrates optical skin clearing with a strain‐programmable luminescent adhesive patch. Hyaluronic acid promotes transdermal delivery of tartrazine to improve optical clearing and stabilizes its interaction with a photosensitizer. Optical clearing increases the penetration depth of visible light into skin,
Seong‐Jong Kim, Kyungjoo Jo, Kwanghyeon Park, Jun Hee Kim, Jong Hyeong Cho, Inhoo Choi, Sei Kwang Hahn   +6 more
wiley   +1 more source

Toward the Engineering of Chameleonicity: Quantum Mechanical Prediction for the Octanol/Water Distributions of Large Flexible Triazine Macrocycles. [PDF]

J Chem Inf Model
Agbaglo DA, Muñoz A, Janesko BG.
europepmc   +1 more source