Results 161 to 170 of about 1,129,712 (326)

Molecular Electrostatic Surface Potential: A Predictive Framework for Noncovalent Interactions and Adsorption Characteristics in Molecular Entities. [PDF]

Int J Mol Sci
Varadwaj PR, Marques HM, Varadwaj A, Grabowski I, Yamashita K.   +4 more
europepmc   +1 more source

Molecular Dynamics Studies of Shape Memory Polymers: From Bead–Spring Models to Atomistic Simulations

Advanced Engineering Materials, EarlyView.
Coarse‐grained (left) and atomistic (right) models of the shape memory polymer ESTANE ETE 75DT3 are shown schematically. The two representations bridge molecular detail and mesoscopic description. Both models capture shape memory behavior, linking segmental mobility and conformational relaxation of anisotropic chains to macroscopic recovery, and ...
Fathollah Varnik
wiley   +1 more source

Polarisation Engineering in Covalent Organic Frameworks for Catalysis. [PDF]

Nanomicro Lett
Wang X, Li X, Li M, Li Z, Lei Z, Huang S, Yi J, Yuan ZY, Ye L, Cui WG, Ma T, Pan H, Guan X.   +12 more
europepmc   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Elucidating the Solvent-Dependent Solvation and Structural Stability of Irinotecan: A Molecular Simulation Study. [PDF]

Chemphyschem
Bitabo MM, Mlowe S, Shadrack DM, Paluch AS, Paul L.   +4 more
europepmc   +1 more source

In Situ Constructed Magnetic Core‐Shell Hydrogen‐Bonded Organic Framework‐on‐Metal–Organic Framework Structure: an Efficient Catalyst for Peroxymonosulfate Activation

Advanced Functional Materials, EarlyView.
In this work, a magnetic core‐shell catalyst (HOF‐on‐Fe3O4/ZIF‐67) is successfully synthesized, consisting of a metal–organic framework (ZIF‐67) with magnetic Fe3O4 as the core and a porous hydrogen‐bonded organic framework (HOF) as the shell. The catalyst efficiently activated peroxymonosulfate, resulting in rapid and effective removal of water ...
Yingying Du, Chenhui Ding, Chao Deng, Susanta Banerjee, Seema Agarwal   +4 more
wiley   +1 more source

Decoding Polyether-Cation Interactions: Computational Strategies for Agricultural Applications. [PDF]

Polymers (Basel)
Damante JVJ, da Silva EE, Alves FB, Fico BA, Parreira RLT, Molina EF, Orenha RP.   +6 more
europepmc   +1 more source

Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films

Advanced Functional Materials, EarlyView.
The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram, Sophie Meißner, Stephan Kümmel   +2 more
wiley   +1 more source

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis. [PDF]

J Chem Theory Comput
Manetsch MT, Kastner DW, Román-Leshkov Y, Kulik HJ.   +3 more
europepmc   +1 more source

Dual‐Mode Film Based on Highly Scattering Nanofibers and Upcycled Chips‐Bags for Year‐Round Thermal Management

Advanced Functional Materials, EarlyView.
Intelligent radiative cooling devices, adaptable to various weather conditions, have the potential for year‐round energy savings. This study introduces a sustainable dual‐mode film made from polycaprolactone nanofibers and upcycled chip bags for effective thermal management.
Qimeng Song, Stefan Rettinger, Chengzhang Xu, Ulrich Mansfeld, Markus Retsch   +4 more
wiley   +1 more source