On the formation and spectral signatures of magnesacyclopropene (c-MgC2H2)

Anharmonic Frequencies of (MO)2 and Related Hydrides for M = Mg, Al, Si, P, S, Ca, and Ti and Heuristics for Predicting Anharmonic Corrections of Inorganic Oxides

(2020) Brent R. Westbrook et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Coincidence between Bond Strength, Atomic Abundance, and the Composition of Rocky Materials

(2020) Edmund S. Doerksen et al.   ACS Earth and Space Chemistry

Highly-accurate quartic force fields for the prediction of anharmonic rotational constants and fundamental vibrational frequencies

(2020) Mason B. Gardner et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

The performance of explicitly correlated methods for the computation of anharmonic vibrational frequencies

(2019) Donatus Agbaglo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Discovery of two new magnesium-bearing species in IRC+10216: MgC3N and MgC4H

(2019) J. Cernicharo et al.   ASTRONOMY & ASTROPHYSICS

The performance of explicitly correlated wavefunctions [CCSD(T)-F12b] in the computation of anharmonic vibrational frequencies

(2019) Donatus Agbaglo et al.   CHEMICAL PHYSICS LETTERS

Rovibrational analysis of c-SiC2H2: Further evidence for out-of-plane bending issues in correlated methods

(2018) Ryan C. Fortenberry et al.   JOURNAL OF CHEMICAL PHYSICS

Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2

(2018) Ryan C. Fortenberry et al.   Journal of Chemical Theory and Computation

Detection of the aromatic molecule benzonitrile (c-C6H5CN) in the interstellar medium

(2018) Brett A. McGuire et al.   SCIENCE

Rovibrational Considerations for the Monomers and Dimers of Magnesium Hydride and Magnesium Fluoride

(2018) C. Zachary Palmer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends

(2017) Ryan C. Fortenberry et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate sub-millimetre rest frequencies for HOCO+ and DOCO+ ions

(2017) L. Bizzocchi et al.   ASTRONOMY & ASTROPHYSICS

The rovibrational nature of closed-shell third-row triatomics: HOX and HXO, X=Si+, P, S+, and Cl

(2016) Mason J.R. Kitchens et al.   CHEMICAL PHYSICS

Quantum astrochemical spectroscopy

(2016) Ryan C. Fortenberry   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A spectroscopic case for SPSi detection: The third-row in a single molecule

(2016) Brian Finney et al.   JOURNAL OF CHEMICAL PHYSICS

Discovery of the interstellar chiral molecule propylene oxide (CH3CHCH2O)

(2016) B. A. McGuire et al.   SCIENCE

From stellar to planetary composition: Galactic chemical evolution of Mg/Si mineralogical ratio

(2015) V. Adibekyan et al.   ASTRONOMY & ASTROPHYSICS

Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN+

(2015) Qi Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

From stellar to planetary composition: Galactic chemical evolution of Mg/Si mineralogical ratio

(2015) V. Adibekyan et al.   ASTRONOMY & ASTROPHYSICS

New molecules in IRC +10216: confirmation of C5S and tentative identification of MgCCH, NCCP, and SiH3CN

(2014) Marcelino Agúndez et al.   ASTRONOMY & ASTROPHYSICS

Quartic Force Field Rovibrational Analysis of Protonated Acetylene, C2H3+, and Its Isotopologues

(2014) Ryan C. Fortenberry et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Protonated nitrous oxide, NNOH+: Fundamental vibrational frequencies and spectroscopic constants from quartic force fields

(2013) Xinchuan Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Overabundance ofα-elements in exoplanet-hosting stars

(2012) V. Zh. Adibekyan et al.   ASTRONOMY & ASTROPHYSICS

Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+

(2012) Ryan C. Fortenberry et al.   JOURNAL OF CHEMICAL PHYSICS

Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C3H3+

(2011) Xinchuan Huang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Accurate ab initio quartic force fields for NH[sub 2]−] and CCH[sup −] and rovibrational spectroscopic constants for their isotopologs

(2009) Xinchuan Huang et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O

(2008) Xinchuan Huang 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