75 citations · 155 across the 7 of their papers we have counts for
7 papers
Prediction Challenge: Simulating Rydberg Photoexcited Cyclobutanone with Surface Hopping Dynamics based on Different Electronic Structure Methods
Saikat Mukherjee, Rafael S. Mattos, Josene M. Toldo +2
This research examines the nonadiabatic dynamics of cyclobutanone after excitation into the n-3s Rydberg S2 state. It stems from our contribution to the Special Topic of the Journa…
Extremely long C-C bonds predicted beyond 2.0 Å
Eero J. J. Korpela, Jhonatas Carvalho, Hans Lischka +1
A number of conjugated molecules are designed with extremely long single C-C bonds beyond 2.0 Å. Some of the investigated molecules are based on analogs to the recently discovered…
Structure and Electronic States of a Graphene Double Vacancy with an Embedded Si Dopant
Reed Nieman, Adélia J. A. Aquino, Trevor P. Hardcastle +3
Silicon represents a common intrinsic impurity in graphene, commonly bonding to either three or four carbon neighbors respectively in a single or double carbon vacancy. We investig…
pi-pi Stacking between Polyaromatic Hydrocarbon Sheets beyond Dispersion Interactions
Nadeesha J. Silva, Francisco B. C. Machado, Hans Lischka +1
High level ab initio calculations ranging from coupled cluster methods including explicitly correlated approaches to standard second order Møller-Plesset theory using spin scaling…
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
Sebastian Mai, Thomas Müller, Felix Plasser +3
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the CO…
The Electronic States of a Double Carbon Vacancy Defect in Pyrene: A Model Study for Graphene
Francisco B. C. Machado, Adélia J. A. Aquino, Hans Lischka
The electronic states occurring in a double vacancy defect for graphene nanoribbons have been calculated in detail based on a pyrene model. Extended ab initio calculations using th…
Ab-initio calculations of charge exchange in ion-surface collisions: an embedded-cluster approach
Ludger Wirtz, Michal Dallos, Hans Lischka +1
We discuss the feasibility of the embedded cluster approach for it ab-initio calculations of charge exchange between ions and a LiF surface. We show that the discrete density of va…