68 citations · 124 across the 7 of their papers we have counts for
7 papers
DL_POLY 5: Calculation of system properties on the fly for very large systems via massive parallelism
H. L. Devereux, C. Cockrell, A. M. Elena +8
Modelling has become a third distinct line of scientific enquiry, alongside experiments and theory. Molecular dynamics (MD) simulations serve to interpret, predict and guide experi…
Reactive molecular dynamics at constant pressure via non-reactive force fields: extending the Empirical Valence Bond method to the isothermal-isobaric ensemble
Ivan Scivetti, Kakali Sen, Alin M. Elena +1
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemente…
Frontier molecular orbitals of single molecules adsorbed on thin insulating films supported by a metal substrate: A simplified density functional theory approach
Ivan Scivetti, Mats Persson
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating…
Investigating Atomic Contrast in Atomic Force Microscopy and Kelvin Probe Force Microscopy on Ionic Systems using Functionalized Tips
Leo Gross, Bruno Schuler, Fabian Mohn +7
Noncontact atomic force microscopy (NC-AFM) and Kelvin probe force microscopy (KPFM) have become important tools for nanotechnology; however, their contrast mechanisms on the atomi…
A simplified density functional theory method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate
Ivan Scivetti, Mats Persson
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new meth…
The electrostatic interaction of an external charged system with a metal surface: a simplified density functional theory approach
Iván Scivetti, Mats Persson
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films support…
Effect of quantization of vibrations on the structural properties of crystals
I. Scivetti, N. I. Gidopoulos, J. Kohanoff
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology base…