A new approach that allows for the calculation of interaction-induced properties exclusively from the properties of monomers is presented. The method is derived in the spirit of the symmetry-adapted p...
Title: On the mechanism behind the enhanced solubility of glibenclamide in aqueous ionic liquid solution Authors: Žyginta Murnikova, Vytautas Klimavicius, ...
Title: All-Atom Molecular Dynamics Simulations of Grafted Poly(N-dimethylaminoethyl methacrylate) Brushes Authors: Simon Tippner, David Hernández-Castillo, Felix H. Schacher, Leticia González ...
Title: Interatomic Coulombic decay in lithium-doped large helium nanodroplets induced by photoelectron impact excitation Authors: L Ben Ltaief, K Sishodia, ...
The Measured Active Rotational–Vibrational Energy Levels (MARVEL) algorithm is used to determine accurate empirical rotational–vibrational energy levels for the ground electronic state of the diatomic...
Catalytic conversion of oxygenated hydrocarbons via aqueous-phase reforming (APR) is a promising catalytic platform for hydrogen production and water remediation. Herein, we apply periodic density fun...
C1q, the key component of the classical pathway of the Complement system, is known for its vast functional activity including clearance of apoptotic cells. The binding of C1q to apoptotic blebs occurs...
Title: H2-roaming dynamics in the formation of H+3 following two photon double ionization of ethanol and aminoethanol Authors: Aaron Ngai, ...
Title: Functionalization of zeolite-encapsulated Cu5 clusters as visible-light photoactive subnanomaterials Authors: Katarzyna M. Krupka, Lenard L. Carroll and María ...
The present work deals with the computational study of HC3N··HCN··H2C2-, (HC3N)2··H2C2-, and HC3N··(H2C2)2-mixed trimers. The different equilibrium structures of the different low-lying minima on the...
