Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N = 1–10) + CO(j = 0–3) reaction

(2012) Antonio Laganà et al.   FARADAY DISCUSSIONS

Electronuclear multiconfiguration time-dependent hartree calculations on the confined H atom with mobile electron and nucleus

(2012) Dimitrios Skouteris et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

(2012) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: a benchmark study using a newly developed infrastructure for the processing of quantum chemical data

(2012) Andreas Glöß et al.   MOLECULAR PHYSICS

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

A priori modeling of chemical reactions on computational grid platforms: Workflows and data models

(2011) S. Rampino et al.   CHEMICAL PHYSICS

Full-configuration-interaction study of the metal-insulator transition in a model system: Hn linear chains n=4, 6,…, 16

(2011) Gian Luigi Bendazzoli et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Beryllium chains interacting with Graphene Nanoislands: From anti-ferromagnetic to ferromagnetic ground state

(2010) Stefano Evangelisti et al.   CHEMICAL PHYSICS LETTERS

GriF: A new collaborative framework for a web service approach to grid empowered calculations

(2010) C. Manuali et al.   Future Generation Computer Systems-The International Journal of eScience

COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

(2010) Antonio Laganà et al.   Journal of Grid Computing

A theoretical study of linear beryllium chains: Full configuration interaction

(2009) Valentina Vetere et al.   JOURNAL OF CHEMICAL PHYSICS

End states and singlet–triplet degeneracy in linear atomic chains

(2008) Antonio Monari et al.   CHEMICAL PHYSICS LETTERS

Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8)

(2008) Valentina Vetere et al.   JOURNAL OF CHEMICAL PHYSICS