Published in Theoretical Chemistry Accounts
Taking long-range electrostatic effects into account in classical and hybrid quantum mechanics–molecular mechanics (QM/MM) simulations is necessary for an accurate description of the system under study. We have recently developed a method, termed long-range electrostatic corrections (LREC), for monopolar QM/MM calculations. Here, we present an exte...
Published in Theoretical Chemistry Accounts
In this work, we investigated the mechanism and the regioselectivity of the nitration reaction of 3-isopropyl-1,6-dimethyl-naphthalene, ar-himachalene and 4-nitroar-himachalene within the MEDT. These nitration reactions evolved through a two-step mechanism. Analysis of the Parr functions and analysis of the relative energies associated with the com...
Published in Theoretical Chemistry Accounts
The iterative Krylov solver MINRES for linear equation systems has been implemented into auxiliary density perturbation theory. To this end, the MINRES solver was incorporated into the Eirola-Nevanlinna algorithm for large nonsymmetric matrices. As a result, the formal scaling of ADPT is reduced from O\documentclass[12pt]{minimal} \usepackage{amsma...
Published in Theoretical Chemistry Accounts
In this work, the possible molecular association structure in isopropanol-water solution has been analyzed by density functional theory (DFT) calculations. The properties of the isopropanol-water clusters with different number of water molecules, including optimal structure, intermolecular hydrogen bonding, binding energy and theoretical Raman spec...
Published in Theoretical Chemistry Accounts
Niemann Pick C2 (NPC2) is a small glycoprotein involved in cellular trafficking of cholesterol. Its dysfunction causes accumulation of cholesterol in the lysosomal organelles, a hallmark of Niemann Pick type C disease. Therefore, understanding cholesterol transport and the accumulation mechanism that may result is essential to understand the occurr...
Published in Theoretical Chemistry Accounts
Thermodynamic and kinetic components of density functional reactivity theory -based stabilization energies between interacting electron acceptors and electron donors are evaluated with and without taking into account perturbative effects on one reactant caused by the other. The values of the two energy components generated through these two approac...
Published in Theoretical Chemistry Accounts
Some of the quantum chemical computable characteristics of the new designed di-cationic ILs ([X][Y1–6]2) (X = [p − C6H4(CH2MIM)2]2+ and Y1–6 = CH3CO2–, CF3CO2–, BF4–, ClO4–, CF3SO3– and PF6–) based on para-xylyl linked bis-(3-methyl-1-imidazolium) cation and various anions were investigated using density functional theory (DFT) at M062X/aug-ccpvdz ...
Published in Theoretical Chemistry Accounts
Nanoparticles of alloys represent a very interesting subject for fundamental research and, at the same time, a lot of useful applications in industrial catalysis, microelectronics, sensors and medicine. Their properties depend on the atomic and chemical structure which has been the subject of intensive researches. This paper presents some trends in...
Published in Theoretical Chemistry Accounts
Making use of the initial and final Fukui functions approximated by the charge density of the initial (occupied) orbital and the final (unoccupied in the ground state) orbital to identify the charge transfer excitations in a time-dependent density functional theory calculation, and the acceptance and donation regions, we analyze the performance of ...
Published in Theoretical Chemistry Accounts
A genetic algorithm (GA) is developed and applied to make proper connections of final-state potential-energy surfaces and X-ray emission (XES) cross sections between steps in the time-propagation of H-bonded systems after a core–hole is created. We show that this modification results in significantly improved resolution of spectral features in XES ...
