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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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The curious case of DMSO: A CCSD(T)/CBS(aQ56+d) benchmark and DFT study
Benchmarking the Fluxional Processes of Organometallic Piano-Stool Complexes
The correlation consistent Composite Approach for transition metals (ccCA-TM) and density functional theory (DFT) computations have …
Nathan C. Frey, Eric Van Dornshuld, Charles Edwin Webster
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Benchmarking the Fluxional Processes of Organometallic Piano-Stool Complexes
Co-Localization of DNA i-Motif-Forming Sequences and 5-Hydroxymethyl-cytosines in Human Embryonic Stem Cells
G-quadruplexes (G4s) and i-motifs (iMs) are tetraplex DNA structures. Sequences capable of forming G4/iMs are abundant near the …
Yogini P Bhavsar-Jog, Eric Van Dornshuld, Tracy A Brooks, Gregory S. Tschumper, Randy M. Wadkins
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Co-Localization of DNA i-Motif-Forming Sequences and 5-Hydroxymethyl-cytosines in Human Embryonic Stem Cells
Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P2)2 and (PCCP)2 with CCSD(T) Optimizations and Vibrational Frequencies
This article details the re-examination of low-lying stationary points on the potential energy surfaces (PESs) of two challenging …
Eric Van Dornshuld, Gregory S. Tschumper
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Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P2)2 and (PCCP)2 with CCSD(T) Optimizations and Vibrational Frequencies
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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Peptide Bond Formation via Glycine Condensation in the Gas Phase
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, (CH2S)2, and seven …
Eric Van Dornshuld, Christina M. Holy, Gregory S. Tschumper
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Homogeneous and Heterogeneous Noncovalent Dimers of Formaldehyde and Thioformaldehyde: Structures, Energetics, and Vibrational Frequencies
Epigenetic Modification, Dehydration, and Molecular Crowding Effects on the Thermodynamics of i-Motif Structure Formation from C-Rich DNA
DNA sequences with the potential to form secondary structures such as i-motifs (iMs) and G-quadruplexes (G4s) are abundant in the …
Yogini P. Bhavsar-Jog, Eric Van Dornshuld, Tracy A. Brooks, Gregory S. Tschumper, Randy M. Wadkins
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Epigenetic Modification, Dehydration, and Molecular Crowding Effects on the Thermodynamics of i-Motif Structure Formation from C-Rich DNA
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 P2 dimer and six stationary points of the PCCP dimer, including a newly …
Eric Van Dornshuld, Gregory S. Tschumper
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Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2)2 and (PCCP)2
Interstaple Dithiol Cross-Linking in Au25(SR)18 Nanomolecules: A Combined Mass Spectrometric and Computational Study
A systematic study of cross-linking chemistry of the Au25(SR)18 nanomolecule by dithiols of varying chain length, HS–(CH2)n–SH where n …
Vijay Reddy Jupally, Rajesh Kota, Eric Van Dornshuld, Daniell L. Mattern, Gregory S. Tschumper, De-en Jiang, Amala Dass
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Interstaple Dithiol Cross-Linking in Au25(SR)18 Nanomolecules: A Combined Mass Spectrometric and Computational Study