Theoretical spectroscopic characterization at low temperatures of detectable sulfur-organic compounds: Ethyl mercaptan and dimethyl sulfide

Generation of full dimensional potential energy surfaces for atmospherically important charge transfer tetratomic complexes: the case of the OMgOO+ radical cation

(2013) O. Yazidi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl–He complex

(2013) Yosra Ajili et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of the spectroscopically relevant parameters for the detection of HNPq and HPNq (q = 0, +1, −1) in the gas phase

(2012) Majdi Hochlaf et al.   JOURNAL OF CHEMICAL PHYSICS

Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations

(2012) Cristina Puzzarini et al.   JOURNAL OF CHEMICAL PHYSICS

CCSD(T) Study of Dimethyl-Ether Infrared and Raman Spectra

(2011) M. Villa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

HOW COMPLETE ARE ASTROPHYSICAL CATALOGS FOR THE MILLIMETER AND SUBMILLIMETER SPECTRAL REGION?

(2010) Sarah M. Fortman et al.   Astrophysical Journal Letters

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

(2010) Cristina Puzzarini et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Benchmarks for the generation of interaction potentials for scattering calculations: applications to rotationally inelastic collisions of C4 (X3Σ−g) with He

(2010) François Lique et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Complex Organic Interstellar Molecules

(2009) Eric Herbst et al.   Annual Review of Astronomy and Astrophysics

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

SH-Stretching Vibrational Spectra of Ethanethiol andtert-Butylthiol

(2009) Benjamin J. Miller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Titan’s Ionic Species: Theoretical Treatment of N2H+and Related Ions†

(2009) V. Brites et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms

(2008) Cristina Puzzarini et al.   JOURNAL OF CHEMICAL PHYSICS

Conformationally Specific Vacuum Ultraviolet Mass-Analyzed Threshold Ionization Spectroscopy of Alkanethiols: Structure and Ionization of Conformational Isomers of Ethanethiol, Isopropanethiol, 1-Propanethiol,tert-Butanethiol, and 1-Butanethiol

(2008) Sunyoung Choi et al.   JOURNAL OF PHYSICAL CHEMISTRY A