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List of works by Gregory S. Tschumper

A Computational and Experimental Study of Thieno[3,4-b]thiophene as a Proaromatic π-Bridge in Dye-Sensitized Solar Cells

scientific article published on 02 December 2015

A multicentered approach to integrated QM/QM calculations. Applications to multiply hydrogen bonded systems

scientific article published on 01 October 2003

Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP.

scientific article published on 9 August 2011

Anchoring the hydrogen sulfide dimer potential energy surface to juxtapose (H2S)2 with (H2O)2

scientific article published on 01 June 2020

Anchoring the potential energy surface of the cyclic water trimer

scientific article published on 01 December 2004

Assessing the accuracy of some popular DFT methods for computing harmonic vibrational frequencies of water clusters

scientific article published on 01 December 2015

Basis set dependence of higher-order correlation effects in π-type interactions

scientific article published on 01 January 2012

Benchmark Structures and Harmonic Vibrational Frequencies Near the CCSD(T) Complete Basis Set Limit for Small Water Clusters: (H2O)n = 2, 3, 4, 5, 6.

scientific article published on 27 April 2015

Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P2)2 and (PCCP)2 with CCSD(T) Optimizations and Vibrational Frequencies

scientific article published on 21 March 2016

Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide

article

CCSD(T) complete basis set limit relative energies for low-lying water hexamer structures

scientific article published on 01 April 2009

Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2 )2 and (PCCP)2

scientific article published on 09 January 2014

Characterizing the B-P stretching vibration in phosphorus-substituted phosphine boranes

article

Characterizing the potential energy surface of the water dimer with DFT: failures of some popular functionals for hydrogen bonding

scientific article published on 01 June 2006

Charge transfer and blue shifting of vibrational frequencies in a hydrogen bond acceptor

scientific article published on 24 May 2013

Cis/Trans Energetics in Epoxide, Thiirane, Aziridine and Phosphirane Containing Cyclopentanols: Effects of Intramolecular OH⋯O, S, N and P Contacts

scientific article published on 10 July 2019

Co-Localization of DNA i-Motif-Forming Sequences and 5-Hydroxymethyl-cytosines in Human Embryonic Stem Cells

scientific article published on 08 October 2019

Communication: Gas phase vibrational spectroscopy of the azide-water complex

scientific article published on 01 November 2018

Competition between Hydrophilic and Argyrophilic Interactions in Surface Enhanced Raman Spectroscopy

scientific article published on 28 June 2016

Competition between Solvent-Solvent and Solvent-Solute Interactions in the Microhydration of the Hexafluorophosphate Anion, PF6-(H2O)n=1,2

scientific article published on 29 September 2020

Computational Investigation on Electronic Structures and Properties of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound

scientific article published on 11 April 2019

Computational and ESR studies of electron attachment to decafluorocyclopentane, octafluorocyclobutane, and hexafluorocyclopropane: electron affinities of the molecules and the structures of their stable negative ions as determined from 13C and 19F h

scientific article published in August 2005

Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)(n = 3-10, 16, 17)

scientific article published on 01 July 2011

Dissociation Energy of the H2O···HF Dimer

scientific article published on 14 May 2018

Effects of Heterogeneity in Small π-Type Dimers: Homogeneous and Mixed Dimers of Diacetylene and Cyanogen

scientific article published on 06 September 2012

Effects of hydrogen bonding on vibrational normal modes of pyrimidine

scientific article published in July 2010

Efficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the Two-Body:Many-Body QM:QM Fragmentation Method to (H2O)n, n = 3-10

scientific article published on 02 August 2011

Energetics and Vibrational Signatures of Nucleobase Argyrophilic Interactions

scientific article published on 10 October 2018

Energetics of oxaspirocycle prototypes: 1,7-dioxaspiro[5.5]undecane and 1,7,9-trioxadispiro[5.1.5.3]hexadecane

scientific article published on 01 November 2006

Epigenetic modification, dehydration, and molecular crowding effects on the thermodynamics of i-motif structure formation from C-rich DNA.

scientific article published on 06 March 2014

Examination of the structures, energetics, and vibrational frequencies of small sulfur-containing prototypical dimers, (H S) and H O/H S

article

Examination of tyrosine/adenine stacking interactions in protein complexes

scientific article published on 30 October 2013

Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations

scientific article published on 01 December 2014

Homogeneous and heterogeneous noncovalent dimers of formaldehyde and thioformaldehyde: structures, energetics, and vibrational frequencies

scientific article published on 28 April 2014

Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices

scientific article published on 10 April 2012

Hydrogen bonding in the mixed HF/HCl dimer: Is it better to give or receive?

scientific article published on 9 January 2018

Interstaple Dithiol Cross-Linking in Au25(SR)18 Nanomolecules: A Combined Mass Spectrometric and Computational Study ⬇️

scientific article published on November 22, 2011

Intrinsic conformational preferences of substituted cyclohexanes and tetrahydropyrans evaluated at the CCSD(T) complete basis set limit: implications for the anomeric effect

scientific article

N-body:Many-body QM:QM vibrational frequencies: application to small hydrogen-bonded clusters

scientific article published in November 2013

Peptide bond formation via glycine condensation in the gas phase

scientific article published on 10 July 2014

Photoelectron spectroscopic and computational study of hydrated pyrimidine anions

scientific article

Probing Dative and Dihydrogen Bonding in Ammonia Borane with Electronic Structure Computations and Raman under Nitrogen Spectroscopy.

scientific article published on 11 July 2017

Probing phenylalanine/adenine pi-stacking interactions in protein complexes with explicitly correlated and CCSD(T) computations

scientific article

Probing the effects of heterogeneity on delocalized pi...pi interaction energies

scientific article published on 9 April 2008

Reliable electron affinities of perfluorocyclopropane and perfluorocyclobutane from convergent ab initio computations.

scientific article published in February 2006

Reliable structures and energetics for two new delocalized pi...pi prototypes: cyanogen dimer and diacetylene dimer.

scientific article published on 7 February 2007

Structures, Energetics and Vibrational Frequency Shifts of Hydrated Pyrimidine ⬇️

scientific article published on October 12, 2011

The onset of electron-induced proton-transfer in hydrated azabenzene cluster anions

scientific article published on 01 January 2016

Vibrational Spectroscopy of N-Methyliminodiacetic Acid (MIDA)-Protected Boronate Ester: Examination of the B–N Dative Bond ⬇️

scientific article published on May 10, 2011

Water network-mediated, electron-induced proton transfer in [C5H5N ⋅ (H2O)n](-) clusters.

scientific article

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