JuLib | Articles & more - {"Jülich Supercomputing Center; JSC"}

1

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

Lischka, Hans
2020

The journal of chemical physics, 152 (2020) 13, S. 134110 -

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
Published on 2020-04-06. Available in OpenAccess from 2021-04-06. Published on 2020-04-06. Available in OpenAccess from 2021-04-06.

2

Journal Article

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Balasubramani, Sree Ganesh
2020

The journal of chemical physics, 152 (2020) 18, S. 184107 -

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess OpenAccess

3

Journal Article

Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor–Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbo...

Das, Anita
2017

Journal of chemical theory and computation, 13 (2017) 6, S. 2612 - 2622

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

4

Journal Article

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Aquilante, Francesco
2016

Journal of computational chemistry, 37 (2016) 5, S. 506 - 541

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

5

Journal Article

Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p -Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study

Das, Anita
2016

The @journal of physical chemistry / A, 120 (2016) 9, S. 1625 - 1636

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess OpenAccess

6

Journal Article

Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K_2TCNE_2 Complex

Cui, Zhong-hua
2014

ChemPhysChem, 15 (2014) 1, S. 165 - 176

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

7

Journal Article

Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods

Mai, Sebastian
2014

The @journal of chemical physics, 141 (2014) 7, S. 074105

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess

8

Journal Article

A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory

Horn, Shawn
2014

Theoretical chemistry accounts, 133 (2014) 8, S. 1511

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

9

Journal Article

Photo-double-ionization of ethylene and acetylene near threshold

Gaire, B.
2014

Physical Review A Physical review / A, 89 89 (2014 2014) 1 1, S. 013403 013403

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”
OpenAccess

10

Journal Article

The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons

Plasser, Felix
2013

Angewandte Chemie / International edition, 52 (2013) 9, S. 2581 - 2584

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

11

Journal Article

Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

Ruckenbauer, Matthias
2013

The @journal of physical chemistry / A, 117 (2013) 13, S. 2790 - 2799

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

12

Journal Article

Ultrafast non-adiabatic dynamics of ethylene including Rydberg states

Sellner, Bernhard
2013

Molecular physics, 111 S. 1 - 12

“...Jülich Supercomputing Center; JSC Jülich Supercomputing Center...”

13

Journal Article

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

Szalay, P.G.
2012

Chemical reviews, 112 (2012) S. 108 - 181