Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water
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We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M-2(dobdc) (M-MOF-74; dobdc(4-) = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, ...
We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedd ...
Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a ...
One of the compounds suggested to be responsible for the cyanobacterial dominance over competing green algae is identified. Evidence is provided on the molecular, chemical level that the iron chelator anachelin from the cyanobacterium Anabaena cylindrica p ...
It is shown that the set of equations known as “Maxwell’s equations” perfectly describe two very different systems: (1) the usual electromagnetic phenomena in vacuum or in the matter and (2) the deformation of isotropic solid lattices, containing topologic ...
It is shown that the set of equations known as “Maxwell’s equations” perfectly describe two very different systems: (1) the usual electromagnetic phenomena in vacuum or in the matter and (2) the deformation of isotropic solid lattices, containing topologic ...
In this work, we show how to obtain efficient dynamic nuclear polarization (DNP) enhanced Cl-35 solid-state NMR (SSNMR) spectra at 9.4 T and demonstrate how they can be used to characterize the molecular-level structure of hydrochloride salts of active pha ...
The design of multitarget-directed ligands is a promising strategy for discovering innovative drugs. Here, we report a mechanistic study that clarifies key aspects of the dual inhibition of the fatty acid amide hydrolase (FAAH) and the cyclooxygenase (COX) ...
A new type of poleable dielectric elastomer is introduced herein. The elastomer contains polymer nanoparticles with frozen molecular dipoles, which can be oriented at elevated temperatures in an electric field via poling. The aim is to provide a soft mater ...
Solid-liquid interfaces are ubiquitous. Despite the unquestioned relevance, many scientific research fields rely on simplified or macroscopic descriptions, discarding the molecular nature of the constituents. However, it is the specific molecular interacti ...