Metal-Involving Halogen Bonding Confirmed Using DFT Calculations with Periodic Boundary Conditions

Differential equations involving causal operators with nonlinear periodic boundary conditions

The notion of causal operators is extended to periodic boundary value problems with nonlinear boundary conditions in this paper. By utilizing the monotone iterative technique and the method of lower and upper solutions (resp. weakly coupled lower and upper solutions), we establish the existence of the extremal solutions (resp. weakly coupled extremal quasi-solutions) for nonlinear periodic boun...

Intramolecular Hydrogen Bonding Involving Organic Fluorine: NMR Investigations Corroborated by DFT-Based Theoretical Calculations.

The combined utility of many one and two dimensional NMR methodologies and DFT-based theoretical calculations have been exploited to detect the intramolecular hydrogen bond (HB) in number of different organic fluorine-containing derivatives of molecules, viz. benzanilides, hydrazides, imides, benzamides, and diphenyloxamides. The existence of two and three centered hydrogen bonds has been convi...

Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions

The hydrogen bond (H-bond) energies are evaluated for 18 molecular crystals with 28 moderate and strong O-H···O bonds using the approaches based on the electron density properties, which are derived from the B3LYP/6-311G** calculations with periodic boundary conditions. The approaches considered explore linear relationships between the local electronic kinetic G(b) and potential V(b) densities ...

Molecular dynamics with helical periodic boundary conditions

Helical symmetry is often encountered in nature and thus also in molecular dynamics (MD) simulations. In many cases, an approximation based on infinite helical periodicity can save a significant amount of computer time. However, standard simulations with the usual periodic boundary conditions (PBC) are not easily compatible with it. In the present study, we propose and investigate an algorithm ...

Perturbation of Periodic Boundary-Conditions