Results 161 to 170 of about 469,634 (251)

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Advanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source

Interplay of Semicoordination and π-Hole Bonding: The Case of Cocrystals of Group 10 (Ni, Pd, Pt) Dithiocarbonate Complexes with 1,4-Diiodotetrafluorobenzene. [PDF]

Int J Mol Sci
Stozharova MA, Suslonov VV, Gomila RM, Frontera A, Eliseeva AA.   +4 more
europepmc   +1 more source

Shaping Ti3C2 MXene Nanospheres for Precision Near‐Infrared Photothermal Therapy

Advanced Functional Materials, EarlyView.
In this study, we report producing spherical MXenes via fs laser fragmentation of Ti3C2 flakes in liquid medium. The nanoparticles demonstrated pronounced light absorption and high photothermal conversion efficiencies of 68% and 63% under heating with NIR‐I and NIR‐II lasers, respectively.
Julia S. Babkova, Ivan V. Zelepukin, Konstantin G. Shevchenko, Gleb V. Tikhonowski, Lyubov V. Gorelik, Anton A. Popov, Anna S. Sogomonyan, Alina Yu. Kapitannikova, Ivan S. Kazantsev, Dmitry V. Dyubo, Daria A. Panova, Daniil I. Tselikov, Anton A. Minnekhanov, Aziz B. Mirkasymov, Georgy A. Ermolaev, Alexander V. Syuy, Gleb I. Tselikov, Aleksey V. Arsenin, Andrei V. Kabashin, Kostya S. Novoselov, Sergey M. Deyev, Valentyn S. Volkov   +21 more
wiley   +1 more source

intDesc-AbMut: A Tool for Describing and Understanding How Antibody Mutations Impact Their Environmental Interactions. [PDF]

Comput Struct Biotechnol J
Chiba S, Ohta M, Yamane T, Okuno Y, Ikeguchi M.   +4 more
europepmc   +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

Structural elucidation and interaction profiling of a novel bismuth-based organic-inorganic hybrid: (C₈H₁₄N₂)₃(BiCl₆)₂. [PDF]

RSC Adv
Alibi A, Elleuch N, Lhoste J, Amiard F, Shova S, Boujelbene M.   +5 more
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

Conformationally locked 7-aryl tetrahydroisoquinolines as dual acetylcholinesterase inhibitors and antioxidants: role of intramolecular hydrogen bonding and aryl electronics. [PDF]

Front Pharmacol
Ríos V, Linares-Pipón C, Maulén C, Castro-Álvarez A, Bradshaw B, Romero-Parra J, Cuellar MA, Martínez-Cifuentes M, Parra C.   +8 more
europepmc   +1 more source

Covalent Organic Frameworks for Photocatalytic CO2 Reduction: Metal Integration Principles, Strategies and Functions

Advanced Functional Materials, EarlyView.
Covalent organic frameworks (COFs) with metals have been recognized as versatile platforms for photocatalytic CO2 reduction (CO2PRR). Herein, an overview of metal integration strategies for COFs is systematically summarized. Regulatory mechanisms and structure–activity relationships between metal integration and COF‐based CO2PRR are emphasized.
Jie He, Minxian Zhang, Jinqiang Zhang, Hongqi Sun, Shaobin Wang, Xiaoguang Duan   +5 more
wiley   +1 more source

New Endiandric Acid from <i>Beilschmiedia lumutensis</i> and Their Molecular Docking Study as α-amylase and α-glucosidase Inhibitors. [PDF]

Trop Life Sci Res
Saad NA, Ghani MSA, Omar MTC, Nafiah MA, Supratman U, Harneti D, Apel C, Litaudon M, Zahari A, Awang K, Azmi MN.   +10 more
europepmc   +1 more source