Now showing items 1-10 of 17
Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation and Application to the Group 16 Dihydrides H2X (X= O, S, Se, Te, Po)
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014-11-20)
Solvation at surfaces and interfaces: A quantum-mechanical/continuum approach including nonelectrostatic contributions
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014-02-03)
Linear scaling Coulomb interaction in the multiwavelet basis, a parallel implementation
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014-08-27)
We present a parallel and linear scaling implementation of the calculation of the electrostatic potential arising from an arbitrary charge distribution. Our approach is making use of the multi-resolution basis of multiwavelets. The potential is obtained as the direct solution of the Poisson equation in its Green’s function integral form. In the multiwavelet basis, the formally non local ...
Adaptive order polynomial algorithm in a multi-wavelet representation scheme
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014)
Real-space numerical grid methods in quantum chemistry
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-11-03)
Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements
(Journal article; Tidsskriftartikkel; Peer reviewed, 2015-07-27)
The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity boundary is challenging: the underlying boundary integral equations depend on singular, long-range operators. The parametrization of the cavity boundary should be molecular- ...
A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein
(Journal article; Tidsskriftartikkel; Peer reviewed, 2012-02-01)
We present for the first time a QM/MM study of the one- and two-photon absorption spectra of the GFP chromophore embedded in the full protein environment described by an advanced quantum mechanically derived polarizable force field. The calculations are performed on a crystal structure of the green fluorescent protein (GFP) using the polarizable embedding density functional theory (PE-DFT) scheme. ...
Magnetic properties with multiwavelets and DFT: The complete basis set limit achieved
(Journal article; Tidsskriftartikkel; Peer reviewed, 2016-04-11)
Multiwavelets are emerging as an attractive alternative to traditional basis sets such as Gaussian-type orbitals and plane waves. One of their distinctive properties is the ability to reach the basis set limit (often a chimera for traditional approaches) reliably and consistently by fixing the desired precision ε. We present our multiwavelet implementation of the linear response formalism, applied ...
Electronic structure of small surfactants: a continuum solvation study
(Journal article; Tidsskriftartikkel; Peer reviewed, 2016-07-18)
The e ect of surfaces and interfaces on the structure and properties of molecules is of a great interest in a number of biological and technological applications. Nevertheless, such an investigation is extremely challenging from an experimental point of view, due to the bidimensionality of the environment. In recent years, we have developed a framework to study molecules at surfaces ...
Iridium-PHOX-mediated alkene hydrogenation: Isomerisation influences the stereochemical outcome
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014-05-27)
Recent experimental studies of iridium-phosphinooxazoline-mediated alkene hydrogenation indicated two dihydride species as resting states, with the minor isomer assumed to give rise to the major product enantiomer [Gruber and Pfaltz, Angew. Chem. Int. Ed. 2014, 53, 1896]. B3LYP-D2 calculations confirm the two dihydride intermediates as resting states but show that these species do not give rise to ...