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The curious case of DMSO: A CCSD(T)/CBS(aQ56+d) benchmark and DFT study
This work addresses the pathological behavior of the energetics of dimethyl sulfoxide and related sulfur-containing compounds by …
Laura N. Olive
,
Eric Van Dornshuld
,
Charles Edwin Webster
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DOI
Peptide Bond Formation via Glycine Condensation in the Gas Phase
Four unique gas phase mechanisms for peptide bond formation between two glycine molecules have been mapped out with quantum mechanical …
Eric Van Dornshuld
,
Robert A. Vergenz
,
Gregory S. Tschumper
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DOI
Homogeneous and Heterogeneous Noncovalent Dimers of Formaldehyde and Thioformaldehyde: Structures, Energetics, and Vibrational Frequencies
This work provides the first characterization of five stationary points of the homogeneous thioformaldehyde dimer, (CH
2
S)
2
, and seven …
Eric Van Dornshuld
,
Christina M. Holy
,
Gregory S. Tschumper
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DOI
Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2)2 and (PCCP)2
This work characterizes eight stationary points of the P
2
dimer and six stationary points of the PCCP dimer, including a newly …
Eric Van Dornshuld
,
Gregory S. Tschumper
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DOI
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