High-level Ab-initio Calculations for Astrochemically Relevant Polyynes (HC2nH), their Isomers (C2nH2) and their Anions (C2nH−)

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations on the Formation Rates and Mechanisms for CnH Anions in Interstellar and Circumstellar Media

(2008) Eric Herbst et al.   ASTROPHYSICAL JOURNAL

A diagonal orbital-invariant explicitly-correlated coupled-cluster method

(2008) David P. Tew et al.   CHEMICAL PHYSICS LETTERS

Coupled cluster calculations for (potential) interstellar anions: The C2nH− series (n=2–6)

(2008) Peter Botschwina et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Explicitly correlated coupled cluster F12 theory with single and double excitations

(2008) Jozef Noga et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

(2008) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model

(2008) Edward F. Valeev et al.   JOURNAL OF CHEMICAL PHYSICS

The empirical equilibrium structure of diacetylene

(2008) Sven Thorwirth et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

A combined ab initio and photoionization mass spectrometric study of polyynes in fuel-rich flames

(2008) N. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS