| * | Denotes undergraduate author |
| # | Denotes high school author |
| 127 | S. Jäger, J. Khatri, P. Meyer, S. Henkel, G. Schwaab, A. Nandi, P. Pandey, K.R. Barlow, M.A. Perkins, G.S. Tschumper, J.M. Bowman, A. van der Avoird and M. Havenith, Nat. Commun. 15, 9540 (2024). On the nature of hydrogen bonding in the H2S dimer DOI Link |
| 126 | W.E. Meador, M.A. Saucier, M.R. Tucker, N.A. Kruse, A.J. Mobley*, C.R. Brower, S.R. Parkin, K.M. Clark, N.I. Hammer, G.S. Tschumper and J.H. Delcamp Chem. Sci., 15, 12349-12360 (2024). Extended shortwave infrared absorbing antiaromatic fluorenium-indolizine chromophores DOI Link |
| 125 | J.J. Mosely and G.S. Tschumper J. Phys. Chem. A, 128, 5637-5645 (2024). Probing the Effects of Size and Charge on the Monohydration and Dihydration of SiF5− and SiF62− via Comparisons with BF4− and PF6− DOI Link |
| 124 | M.A. Saucier, N.A. Kruse, B.E. Seidel, N.I. Hammer, G.S. Tschumper and J.H. Delcamp J. Org. Chem., 89, 9092-9097 (2024). Phospha-RosIndolizine Dye with Shortwave Infrared (SWIR) Absorption and Emission DOI Link |
| 123 | Y. Xue, T.M. Sexton, J. Yang* and G.S. Tschumper, PCCP, 26, 12483-12494 (2024). Systematic Analysis of Electronic Barrier Heights and Widths for Concerted Proton Transfer in Cyclic Hydrogen Bonded Clusters: (HF)n (HCl)n and (H2O)n where n=1,2,3,4 DOI Link Supporting Data |
| 122 | C.A. Rock and G.S. Tschumper, Int. J. Mol. Sci., 24, 17480 (2023). Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory DOI Link |
| 121 | L.N. Olive, E.V. Dornshuld, H.F. Schaefer and G.S. Tschumper, J. Phys. Chem. A, 127, 8806-8820 (2023). Competition Between Solvent/Solvent and Solvent/Solute Interactions in the Microhydration of the Tetrafluoroborate Anion, BF4−(H2O)n=1,2,3,4 DOI Link Cover Art |
| 120 | K.R. Barlow and G.S. Tschumper, Mol. Phys., 122, e2262621 (2024). Fundamental vibrational frequencies of pnictogen (Pn) containing linear triatomic anions: OCPn− and SCPn− where Pn = N, P, As and Sb DOI Link |
| 119 | L.E. McNamara, E.C. Lambert*, D.N. Reinemann, H. Valle, T.K. Hollis, G.S. Tschumper and N.I. Hammer, Chem. Phys. Lett., 816, 140369 (2023). Corrigendum to “Raman spectroscopic, computational, and X-ray crystallographic investigation of intermolecular interactions in trimethylamine N-oxide (TMAO) and TMAO-d9” [Chem. Phys. Lett. 805 (2022) 139928] DOI Link |
| 118 | M.A. Perkins and G.S. Tschumper, Chem. Phys., 568, 111843 (2023). Characterization of competing halogen-bonding and hydrogen-bonding motifs in the acetonitrile/hydrogen iodide dimer DOI Link |
| 117 | A.L. Dorris, J. Watson, J.J. Mosely, E.C. Lambert*, G.S. Tschumper, J.H. Delcamp and N.I. Hammer, J. Phys. Chem. C, 127, 649-659 (2023). Effects of Proaromaticity on Excited-State Lifetimes and Charge Separation in Near-Infrared Sensitizer Dyes in Solution and on TiO2 DOI Link |
| 116 | K.R. Barlow and G.S. Tschumper, Int. J. Quantum. Chem., 123, e27075 (2023). Conformational comparison of urea and thiourea near the CCSD(T) complete basis set limit DOI Link Article Share Link |
| 115 | L.E. McNamara, E.C. Lambert*, D.N. Reinemann, H. Valle, T.K. Hollis, G.S. Tschumper and N.I. Hammer, Chem. Phys. Lett., 805, 139928 (2022). Raman spectroscopic, computational, and X-ray crystallographic investigation of intermolecular interactions in trimethylamine N-oxide (TMAO) and TMAO-d9 DOI Link |
| 114 | M.A. Perkins and G.S. Tschumper, J. Phys. Chem A, 126, 3688-3695 (2022). Characterization of Competing Halogen- and Hydrogen-Bonding Motifs in Simple Mixed Dimers of HCN and HX (X = F, Cl, Br, and I)DOI Link |
| 113 | D. Karunathilaka, R.M.G. Rajapakse, A.E. Hardin, T.M. Sexton, N.E. Sparks, J.J. Mosely, A.L. Rheingold, N.I. Hammer, G.S. Tschumper and D.L. Watkins, CrystEngComm, 24, 4564-4572 (2022). Correlation of solid-state order to optoelectronic behavior in heterocyclic oligomers DOI Link |
| 112 | C.A. Rock, S.N. Arradondo and G.S. Tschumper, J. Phys. Chem A, 125, 10524 (2021). Solvation of Isoelectronic Halide and Alkali Metal Ions by Argon Atoms DOI Link |
| 111 | A.E. Williams, N.I. Hammer and G.S. Tschumper, J. Chem. Phys., 155, 114306 (2021). Relative Energetics of CH3CH2O, CH3CHOH and CH2CH2OH Radical Products from Ethanol Dehydrogenation DOI Link |
| 110 | K.R. Barlow, S.M. Goodlett*, S.N. Arradondo and G.S. Tschumper, Mol. Phys., 116, e1967495 (2021). Fundamental vibrational frequencies of isolated 2-phosphaethynolate and 2-phosphaethynthiolate anions: OCP− and SCP− DOI Link |
| 109 | M.A. Perkins, L.M. Cline* and G.S. Tschumper, J. Phys. Chem A, 125, 6228-6237 (2021). Torsional Profiles of Thiophene and Furan Oligomers: Probing the Effects of Heterogeneity and Chain Length DOI Link |
| 108 | B.R. Westbrook, E.M. Valencia*, S.C. Rushing*, G.S. Tschumper and R.C. Fortenberry, J. Chem. Phys., 154, 041104 (2021). Anharmonic vibrational frequencies of ammonia borane (BH3NH3) DOI Link |
| 107 | H.P. Shirley, T.M. Sexton, N.P. Liyanage, M.A. Perkins, S.A. Autry, L.E. McNamara, N.I. Hammer, S. Parkin, G.S. Tschumper and J.H. Delcamp, ChemPhotoChem, 5, 353-361 (2021). Probing the Effects of Electron Deficient Aryl Substituents and a π-System Extended NHC Ring on the Photocatalytic CO2 Reduction Reaction with Re-pyNHC-aryl Complexes DOI Link Article Share Link |
| 106 | Y.A. Abdo* and G.S. Tschumper, J. Phys. Chem A, 124, 8744-8752 (2020). Competition Between Solvent-Solvent and Solvent-Solute Interactions in the Microhydration of the Hexafluorophosphate Anion, PF6−(H2O)n=1,2 DOI Link Cover Art |
| 105 | E.J. Carrell, C.M. Thorne* and G.S. Tschumper, J. Chem. Phys., 153, 069901 (2020). Errattum “Basis Set Dependence of Higher-Order Correlation Effects in π-Type Interactions” [J. Chem. Phys. 136, 014103 (2012)] DOI Link |
| 104 | M.A. Perkins, K.R. Barlow, K.M. Dreux, and G.S. Tschumper, J. Chem. Phys. 152, 214306 (2020). Anchoring the Hydrogen Sulfide Dimer Potential Energy Surface to Juxtapose (H2S)2 with (H2O)2 DOI Link |
| 103 | R. Schwan, C. Qu, D. Mani, N. Pal, G. Schwaab, J.M. Bowman, G.S. Tschumper and M. Havenith, Angew. Chem. Int. Ed. 59, 11399-11407 (2020). Observation of the low frequency spectrum of water trimer as a sensitive test of the water trimer potential and the dipole moment surface DOI Link Frontispiece Artwork NSF News Release ScienceDaily News Release |
| 102 | H. Shirley, T.M. Sexton, N.P. Liyanage, C.Z. Palmer*, L.E. McNamara, N.I. Hammer, G.S. Tschumper and J.H. Delcamp, Eur. J. Inorg. Chem. (19), 1844-1851 (2020). Effect of “X” Ligands on the Photocatalytic Reduction of CO2 to CO with Re(pyridylNHC-CF3)(CO)3X Complexes DOI Link Article Share Link Cover Feature |
| 101 | T.M. Sexton, W.Z. Van Benschoten* and G.S. Tschumper, Chem. Phys. Lett. 748, 137382 (2020). Dissociation Energy of the HCN⋯HF Dimer DOI Link |
| 100 | Y.P. Bhavsar-Jog, E.V. Dornshuld, T.A. Brooks, G.S. Tschumper and R.M. Wadkins, Molecules, 24, 3619 (2019). Co-Localization of DNA i-Motif-Forming Sequences and 5-Hydroxymethyl-cytosines in Human Embryonic Stem Cells DOI Link |
| 99 | A.E.S. Hardin, T.L. Ellington, S.T. Nguyen*, A.L. Rheingold, G.S. Tschumper, D.L. Watkins and N.I. Hammer, Inorganics, 7, 119 (2019). A Raman Spectroscopic and Computational Study of New Aromatic Pyrimidine-Based Halogen Bond Acceptors DOI Link |
| 98 | B.E. Smith, J.M. Carr and G.S. Tschumper, Molecules, 24, 2523 (2019). Cis/Trans Energetics in Epoxide, Thiirane, Aziridine and Phosphirane Containing Cyclopentanols: Effects of Intramolecular OH⋯O, S, N and P Contacts DOI Link |
| 97 | A.E. Steen, T.L. Ellington, S.T. Nguyen*, S. Balasubramaniam, I. Chandrasiri, J.H. Delcamp, G.S. Tschumper, N.I. Hammer and D.L. Watkins, J. Phys. Chem. C, 123, 15176-15185 (2019). Characterization of Furan- and Thiophene-Containing Bispyridyl Oligomers via Spectroscopic, Electrochemical, and TD-DFT Methods DOI Link |
| 96 | K.M. Pittman*, H.R. McAlexander, G.S. Tschumper, and M.K. Shukla, J. Phys. Chem. A, 123, 3504-3509 (2019). Computational Investigation on Electronic Structures and Properties of 4,6-bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound DOI Link |
| 95 | S.N. Johnson, T.L. Ellington, D.T. Ngo*, J.L. Nevarez*, N. Sparks, A.L. Rheingold, D. L. Watkins and G.S. Tschumper, CrystEngComm, 21, 3151-3157 (2019). Probing Non-covalent Interactions Driving Molecular Assembly in Organo-electronic Building Blocks DOI Link Cover Art |
| 94 | T.M. Sexton and G.S. Tschumper, Mol. Phys., 117, 1413-1420 (2019). 2-body:Many-body QM:QM Study of Structures, Energetics, and Vibrational Frequencies for Microhydrated Halide Ions DOI Link |
| 93 | J.T. Kelly, T.L. Ellington, T.M. Sexton, R.C. Fortenberry, G.S. Tschumper and K.R. Asmis, J. Chem. Phys., 149, 191101 (2018). Communication: Gas Phase Vibrational Spectroscopy of the Azide-Water Complex DOI Link |
| 92 | K.M. Dreux and G.S. Tschumper, J. Comput. Chem., 40, 229-236 (2019). Examination of the structures, energetics, and vibrational frequencies of small sulfur-containing prototypical dimers, (H2S)2 and H2O/H2S DOI Link Article Share Link |
| 91 | S.P. Lee*, S.N. Johnson, T.L. Ellington, N. Mirsaleh-Kohan and G.S. Tschumper, ACS Omega, 3, 12936-12943 (2018). Energetics and Vibrational Signatures of Nucleobase Argyrophilic Interactions DOI Link |
| 90 | B. Westbrook*, K.M. Dreux, G.S. Tschumper, J.S. Francisco and R.C. Fortenberry, PCCP, 20, 25967-25973 (2018). Binding of the Atomic Cations Hydrogen through Argon to Water and Hydrogen Sulfide DOI Link |
| 89 | S.N. Johnson, C.R. Hutchinson#, C.M. Williams*, C.L. Hussey G.S. Tschumper and N.I. Hammer, J. Phys. Chem. C, 122, 27673-27680 (2018). Intermolecular Interactions and Vibrational Perturbations within Mixtures of 1-Ethyl-3-methylimidazolium Thiocyanate and Water DOI Link Cover Art |
| 88 | N.I. Hammer and G.S. Tschumper, ACS Symposium Series, 1295, 157-175 (2018). Importance of a Truly Cohesive Theme in a REU Program, Ch.11 in Best Practices for Chemistry REU Programs, edited by M. Griep and L. Watkins DOI Link |
| 87 | T.M. Sexton, J.C. Howard and G.S. Tschumper, J. Phys. Chem. A, 122, 4902-4908 (2018). Dissociation Energy of the H2O⋯HF Dimer DOI Link |
| 86 | S.T. Nguyen*, T.L. Ellington, K.D. Allen, J.D. Gorden, A.L. Rheingold, G.S. Tschumper, N.I. Hammer and D.L. Watkins, Cryst. Growth Des., 18, 3244-3254 (2018). Systematic Experimental and Computational Studies of Substitution and Hybridization in Solid-State Halogen Bonded Assemblies DOI Link |
| 85 | C.A. Carpenter*, P. Brogdon, L.E. McNamara, G.S. Tschumper, N.I. Hammer and J.H. Delcamp Inorganics, 6, 22 (2018). A Robust Pyridyl-NHC-Ligated Rhenium Photocatalyst for CO2 Reduction in the Presence of Water and Oxygen DOI Link |
| 84 | S.N. Johnson and G.S. Tschumper, J. Comput. Chem., 39, 839-843 (2018). Hydrogen Bonding in the Mixed HF/HCl Dimer: Is It Better to Give or Receive? DOI Link |
| 83 | Y.A. Abdo*, J.W. Weeks*, W. Layfield*, W.M. Tremlett*, J.W. Graham*, M.E. Tabor*, S.E. Causey*, J.M. Carr and G.S. Tschumper, Chem. Lett., 47, 156-159 (2018). Intramolecular Hydrogen Bonding in α-Epoxy Alcohols: A Conformational Analysis of 1,2-dialkyl-2,3-epoxy Cyclopentanol Diastereomers DOI Link |
| 82 | G.S. Tschumper, T.L. Ellington and S.N. Johnson, Ann. Rep. Comput. Chem., 13, 93-115 (2017). Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced Into the Many-Body Expansion by Naïve Fragmentation Schemes DOI Link |
| 81 | K.M. Dreux, L.E. McNamara, J.T. Kelly, A.M. Wright, N.I. Hammer and G.S. Tschumper, J. Phys. Chem. A, 121, 5884-5893 (2017). Probing Dative and Dihydrogen Bonding in Ammonia Borane with Electronic Structure Computations and Raman under Nitrogen Spectroscopy DOI Link Cover Art |
| 80 | T.L. Ellington, P.L. Reves*, B.L. Simms, J.L. Wilson*, D.L. Watkins, G.S. Tschumper and N.I. Hammer, ChemPhysChem, 18, 1267-1273 (2017). Quantifying the Effects of Halogen Bonding by Haloaromatic Donors on the Acceptor Pyrimidine DOI Link Cover Art |
| 79 | S.T. Nguyen*, A.L. Rheingold, G.S. Tschumper and D.L. Watkins, Cryst. Growth Des., 16 6648-6653 (2016). Elucidating the Effects of Fluoro and Nitro Substituents on Halogen Bond Driven Assemblies of Pyridyl-capped π-Conjugated Molecules DOI Link |
| 78 | J.T. Kelly, A.K. McClellan*, L.V. Joe*, A.M. Wright, L.T. Lloyd*, G.S. Tschumper and N.I. Hammer, ChemPhysChem, 17, 2782-2786 (2016). Competition between Hydrophilic and Argyrophilic Interactions in Surface Enhanced Raman Spectroscopy (SERS) DOI Link Cover Art |
| 77 | E.V. Dornshuld and G.S. Tschumper, J. Chem. Theory Comput., 12, 1534-1541 (2016). Big changes for small non-covalent dimers: Revisiting the potential energy surfaces of (P2)2 and (PCCP)2 with CCSD(T) optimizations and vibrational frequencies DOI Link |
| 76 | P. Brogdon, F. Giordano, G.A. Puneky*, A. Dass, S.M. Zakeeruddin, M.K. Nazeeruddin, M. Grätzel, G.S. Tschumper and J.H. Delcamp, Chem. Eur. J., 22, 694-703 (2016). Proaromaticity of Thieno[3,4-b]thiophene: Computational and Experimental Evaluation as a π-Bridge in DSCs DOI Link |
| 75 | J.C. Howard, J.D. Enyard and G.S. Tschumper, J. Chem. Phys, 143, 214103 (2015). Assessing the Accuracy of Some Popular DFT Methods for Computing Harmonic Vibrational Frequencies of Water Clusters DOI Link (Open Access) |
| 74 | A.F. DeBlase, C.T. Wolke, G.H. Weddle, K.A. Archer, K.D. Jordan, J.T. Kelly, G.S. Tschumper, N.I. Hammer and M.A. Johnson, J. Chem. Phys, 143, 144305 (2015). Water network-mediated, electron-induced proton transfer in anionic [C5H5N⋯ (H2O)n]− clusters: Size-dependent formation of the pyridinium radical for n≤3 DOI Link |
| 73 | J. Wilson*, J.S.D. Williams, C. Petkovsek*, P. Reves*, J.W. Jurss, N.I. Hammer, G.S. Tschumper and D.L. Watkins, RSC Adv., 5, 82544 (2015). Synergistic Effects of Halogen Bond and π Interactions in Thiophene-based Building Blocks DOI Link |
| 72 | K.M. Dreux and G.S. Tschumper, Comp. Theor. Chem., 1072, 21-27 (2015). Anchoring the potential energy surface of an important atmospheric van der Waals dimer, the H2O⋯O2 complex DOI Link |
| 71 | Y. Wang, X. Zhang, S. Lyapustina, J.M. Nilles, S. Xu, J.D. Graham, K.H. Bowen, J.T. Kelly, G.S. Tschumper and N.I. Hammer , PCCP, 18, 704-712 (2016). The Onset of Electron-Induced Proton-Transfer in Hydrated Azabenzene Cluster Anions DOI Link Cover Art |
| 70 | J.C. Howard and G.S. Tschumper, J. Chem. Theory Comput., 11, 2126-2136 (2015). 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 DOI Link (Open Access via ACS AuthorChoice License) Supporting Data |
| 69 | J.M. Carr, G.S. Tschumper and A.P. Lathem* Helv. Chim. Acta, 98, 582-588 (2015). Boyd Group Electronegativity Influence on the Parr Global Electrophilicity of Vilsmeier Reagent-Derived Imidates: New Insights toward Improving Mitsunobu Chemistry DOI Link |
| 68 | A.J. Huckaba, F. Giordano, L.E. McNamara, K.M. Dreux, N.I. Hammer, G.S. Tschumper, S.M. Zakeeruddin, M. Grätzel, M.K. Nazeeruddin and J.H. Delcamp Adv. Energy Mater. 5, 1401629 (2014). Indolizine-Based Donors as Organic Sensitizer Components for Dye-Sensitized Solar Cells DOI Link |
| 67 | J.C. Howard, J.L. Gray*, A.J. Hardwick*, L.T. Nguyen* and G.S. Tschumper, J. Chem. Theory Comput., 10, 5426-5435 (2014). Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations DOI Link (Open Access via ACS AuthorChoice License) |
| 66 | E.V. Dornshuld, R.A. Vergenz and G.S. Tschumper, J. Phys. Chem. B, 118, 8583-8590 (2014). Peptide Bond Formation via Glycine Condensation in the Gas Phase DOI Link |
| 65 | J.T. Kelly, S. Xu, J.D. Graham, J.M. Nilles, D. Radisic, A. M. Buonaugurio, K.H. Bowen, N.I Hammer and G.S. Tschumper, J. Phys. Chem. A, 118, 11901-11907 (2014). Photoelectron Spectroscopic and Computational Study of Hydrated Pyrimidine Anions DOI Link |
| 64 | E.V. Dornshuld, C.M. Holy* and G.S. Tschumper, J. Phys. Chem. A, 118, 3376-3385 (2014). Homogeneous and Heterogeneous Noncovalent Dimers of Formaldehyde and Thioformaldehyde: Structures, Energetics, and Vibrational Frequencies DOI Link |
| 63 | D.N. Reinemann*, G.S. Tschumper and N.I. Hammer, ChemPhysChem, 15, 1867-1871 (2014). Characterizing the B-P Stretching Vibration in Phosphorus-Substituted Phosphine Boranes DOI Link |
| 62 | Y. Bhavsar-Jog, E.V. Dornshuld, T.A. Brooks, G.S. Tschumper and R.M. Wadkins, Biochemistry, 53, 1586-1594 (2014). Epigenetic modification, dehydration, and molecular crowding effects on the thermodynamics of i-motif structure formation from C-rich DNA DOI Link |
| 61 | E.V. Dornshuld and G.S. Tschumper, J. Comput. Chem., 35, 479-487 (2014). Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2)2 and (PCCP)2 DOI Link |
| 60 | J.C. Howard and G.S. Tschumper, J. Chem. Phys., 139, 184113 (2013). N-body:Many-body QM:QM Vibrational Frequencies: Application to Small Hydrogen-Bonded Clusters DOI Link |
| 59 | K.L. Copeland, S.J. Pellock*, J.R. Cox, M.L. Cafiero and G.S. Tschumper, J. Phys. Chem. B, 117, 14001-14008 (2013). Examination of tyrosine/adenine stacking interactions in protein complexes DOI Link |
| 58 | J.C. Howard and G.S. Tschumper, WIREs Comput. Mol. Sci., 4, 199-224 (2014). Wavefunction methods for the accurate characterization of water clusters DOI Link |
| 57 | T.L. Ellington and G.S. Tschumper, Comp. Theor. Chem., 1021, 109-113 (2013). Anchoring the potential energy surface of the nitrogen/water dimer, N2⋯H2O, with explicitly correlated coupled-cluster computations DOI Link |
| 56 | A.M. Wright, A.A. Howard*, J.C. Howard*, G.S. Tschumper and N.I. Hammer, J. Phys Chem. A, 117, 5435-5446 (2013). Charge Transfer and Blue Shifting of Vibrational Frequencies in a Hydrogen Bond Acceptor DOI Link Cover Art |
| 55 | K.L. Copeland and G.S. Tschumper, J. Chem. Theory Comput., 8, 4279-4284 (2012). Effects of Heterogeneity in Small π-Type Dimers: Homogeneous and Mixed Dimers of Diacetylene and Cyanogen DOI Link |
| 54 | K.L. Copeland and G.S. Tschumper, J. Chem. Theory Comput., 8, 1646-1656 (2012). Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices DOI Link |
| 53 | E.J. Carrell, C.M. Thorne* and G.S. Tschumper, J. Chem. Phys., 136, 014103 (2012). Basis Set Dependence of Higher-Order Correlation Effects in π-Type Interactions DOI Link Supporting Data |
| 52 | V.R. Jupally, R. Kota, E.V. Dornshuld, D.L. Mattern, G.S. Tschumper, D. Jiang and A. Dass, J. Am. Chem. Soc., 133, 20258-20266 (2011). Inter-staple Dithiol Crosslinking in Au25(SR)18 Nanomolecules: A Combined Mass Spectrometric and Computational Study. DOI Link |
| 51 | J.C. Howard*, N.I. Hammer and G.S. Tschumper, ChemPhysChem, 12, 3262-3273 (2011). Structures, Energetics and Vibrational Frequency Shifts of Hydrated Pyrimidine. DOI Link |
| 50 | D.M. Bates, J.R. Smith* and G.S. Tschumper, J. Chem. Theory Comput., 7, 2753-2760 (2011). Efficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the 2-body:Many-Body QM:QM Fragmentation Method to (H2O)n, n=3-10. DOI Link |
| 49 | E.G. Hohenstein, H.M. Jaeger, E.J. Carrell, G.S. Tschumper and C.D. Sherrill, J. Chem. Theory Comput., 7, 2842-2851 (2011). Accurate interaction energies for problematic dispersion-bound complexes: homogeneous dimers of NCCN, P2 and PCCP. DOI Link |
| 48 | D.M. Bates, J.R. Smith*, T. Janowski and G.S. Tschumper, J. Chem. Phys., 135, 044123 (2011). 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. DOI Link |
| 47 | D.N. Reinemann*, A.M. Wright, J.D. Wolfe*, G.S. Tschumper and N.I. Hammer, J. Phys. Chem. A, 115, 6426-6431 (2011). Vibrational Spectroscopy of N-Methyliminodiacetic Acid (MIDA)-Protected Boronate Ester: Examination of the B-N Dative Bond. DOI Link Cover Art |
| 46 | A.M. Wright, L.V. Joe*, A.A. Howard*, G.S. Tschumper and N.I. Hammer, Chem. Phys. Lett., 501, 319-323 (2011). Spectroscopic and computational insight into weak noncovalent interactions in crystalline pyrimidine. DOI Link |
| 45 | A.A. Howard*, G.S. Tschumper and N.I. Hammer, J. Phys. Chem. A, 114, 6803-6810 (2010). Effects of hydrogen bonding on vibrational normal modes of pyrimidine. DOI Link |
| 44 | D.M. Bates and G.S. Tschumper, J. Phys. Chem. A, 113, 3555-3559 (2009). CCSD(T) complete basis set limit relative energies for low-lying water hexamer structures. DOI Link Cover Art |
| 43 | A.M. ElSohly*, B.W. Hopkins, K. L. Copeland and G.S. Tschumper, Mol. Phys., 107, 923-928 (2009). Anchoring the potential energy surface of the diacteylene dimer. DOI Link |
| 42 | G.S. Tschumper in, Reviews in Computational Chemistry, K.B. Lipkowitz and T.R. Cundari, Eds., VCH, New York, 26, 39-90 (2009). Reliable Electronic Structure Computations for Weak Noncovalent Interactions. DOI Link |
| 41 | K.L. Copeland, J.A. Anderson, A.R. Farley*, J.R. Cox and G.S. Tschumper, J. Phys. Chem. B, 112 , 14291-14295 (2008). Probing Phenylalanine/Adenine π-Stacking Interactions in Protein Complexes with Explicitly Correlated and CCSD(T) Computations. DOI Link |
| 40 | A.M. ElSohly* and G.S. Tschumper, Int. J. Quantum. Chem., 109, 91-96 (2009). Comparison of polarization consistent and correlation consistent basis sets for noncovalent interactions. DOI Link |
| 39 | D. M. Bates, J. A. Anderson, P. Oloyede and G. S. Tschumper, Phys. Chem. Chem. Phys., 10, 2775-2779 (2008). Probing the effects of heterogeneity on delocalized π…π interaction energies. DOI Link |
| 38 | A. M. ElSohly*, C. L. Shaw*, M. E. Guice*, B. D. Smith* and G. S. Tschumper, Mol. Phys., 105, 2777-2782 (2007). Analytic gradients for the multicentered integrated QM:QM method for weakly bound clusters: efficient and accurate 2-body:many-body geometry optimizations. DOI Link |
| 37 | A. J. Weldon and G. S. Tschumper, Int. J. Quantum. Chem., 107, 2261-2265 (2007). Intrinsic Conformational Preferences of and an Anomeric-like Effect in 1-Substituted Silacyclohexanes. DOI Link |
| 36 | B. W. Hopkins, A. M. ElSohly*, and G. S. Tschumper, Phys. Chem. Chem. Phys., 9, 1550-1558 (2007). Reliable Structures and Energetics for Two New Delocalized π…π Prototypes: Cyanogen Dimer and Diacetylene Dimer. DOI Link |
| 35 | A. J. Weldon and G. S. Tschumper, J. Org. Chem., 71, 9212-9216 (2006). Energetics of Oxaspirocycle Prototypes: 1,7-Dioxaspiro[5.5]undecane and 1,7,9-Trioxadispiro[5.1.5.3]hexadecane. DOI Link |
| 34 | J. A. Anderson, B. W. Hopkins, J. L. Chapman*, and G. S. Tschumper, J. Mol. Struct. (THEOCHEM), 771, 65-71 (2006). A Systematic Assessment of Density Functionals and ONIOM Schemes for the Study of Hydrogen Bonding between Water and the Side Chains of Serine, Threonine, Asparagine, and Glutamine. DOI Link |
| 33 | G. S. Tschumper, Chem. Phys. Lett., 427, 185-191 (2006). Multicentered Integrated QM:QM Methods for Weakly Bound Clusters: An Efficient and Accurate 2-body:Many-body Treatment of Hydrogen Bonding and van der Waals Interactions. DOI Link |
| 32 | J. A. Anderson and G.S. Tschumper, J. Phys. Chem. A., 110, 7268-7271 (2006). Characterizing the Potential Energy Surface of the Water Dimer with DFT: Failures of Some Popular Functionals for Hydrogen Bonding. DOI Link |
| 31 | A. M. ElSohly*, M. L. Renault*, and G. S. Tschumper, J. Phys. Chem. A. 110, 1975-1977 (2006). Reliable Electron Affinities of Perfluorocyclopropane and Perfluorocyclobutane from Convergent ab InitioComputations. DOI Link |
| 30 | A. Jones Weldon, T. L. Vickrey and G. S. Tschumper, J. Phys. Chem. A., 109, 11073-11079 (2005). Intrinsic Conformational Preferences of Substituted Cyclohexanes and Tetrahydropyrans Evaluated at the CCSD(T) Complete Basis Set Limit: Implications for the Anomeric Effect. DOI Link |
| 29 | A. M. ElSohly*, G. S. Tschumper, R. A. Crocombe, J. T. Wang, and T. F. Williams, J. Am. Chem. Soc., 127, 10573-10583 (2005). Computational and ESR Studies of Electron Attachment to Octafluorocyclobutane and Hexafluorocyclopropane: Electron Affinities of the Molecules and the Structures of their Stable Negative Ions as Determined from the 13C and 19F Hyperfine Coupling Constants. DOI Link |
| 28 | B. W. Hopkins and G. S. Tschumper, Chem. Phys. Lett., 407, 362-367 (2005). Integrated QM/QM Methods for π…π Stacking: Multicentered QM/QM Studies of the Cyanogen and Diacetylene Trimers. DOI Link |
| 27 | B. W. Hopkins and G. S. Tschumper, Mol. Phys., 103, 309-315 (2005). Multicentered QM/QM methods for Overlapping Model Systems. DOI Link |
| 26 | J. A. Anderson, K. Crager*, L. C. Fedoroff*, and G.S. Tschumper, J. Chem. Phys., 121, 11023-11029 (2004). Anchoring the Potential Energy Surface of the Cyclic Water Trimer. DOI Link Supporting Data |
| 25 | B. W. Hopkins and G. S. Tschumper, J. Phys. Chem. A, 108, 2941-2948 (2004). Ab Initio Studies of π…π Interactions: The Effects of Quadruple Excitations. DOI Link |
| 24 | N. J. Russ, T. D. Crawford, and G. S. Tschumper, J. Chem. Phys., 120, 7298-7306 (2004). Real vs. Artifactual Symmetry Breaking Effects in Hartree-Fock, Density-Functional and Coupled Cluster Methods. DOI Link |
| 23 | B. W. Hopkins and G. S. Tschumper, Int. J. Quantum Chem., 96, 294 (2004). Extending the ONIOM Integrated MO/MO Approach to Hydrogen Bonding in Biological Systems: Serine-Water and Threonine-Water Dimers. DOI Link |
| 22 | N. R. Brinkmann, G. S. Tschumper, G. Yan, and H. F. Schaefer, J. Phys. Chem. A, 107, 10208 (2003). An Alternative Mechanism for the Dimerization of Formic Acid. DOI Link |
| 21 | P. Zhang, S. Irle, K. Morokuma, and G. S. Tschumper, J. Chem. Phys., 119, 6524 (2003). Ab Initio Theoretical Studies of Potential Energy Surfaces in the Photodissociation of the Vinyl Radical. I. Ã State Dissociation. DOI Link |
| 20 | B. W. Hopkins and G. S. Tschumper, J. Comput. Chem., 24, 1563 (2003). A Multicentered Approach to Integrated QM/QM Calculations. Applications to Multiply Hydrogen Bonded Systems. DOI Link |
| 19 | G. S. Tschumper, M. C. Heaven, and K. Morokuma, Chem. Phys. Lett., 370, 418 (2002). Concerning the Stability of Dichlorodiazene. DOI Link |
| 18 | G. S. Tschumper and K. Morokuma, J. Mol. Struct. (Theochem), 592, 137 (2002). Gauging the Applicability of ONIOM(MO/MO) Methods to Weak Chemical Interactions in Large Systems: Hydrogen Bonding in Alcohol Dimers. DOI Link |
| 17 | G. S. Tschumper, M. C. Heaven, and K. Morokuma, J. Phys. Chem. A, 106, 8453 (2002). An ab Initio Excursion on the Lowest 18 Electronic Surfaces of the NCl + NCl System: Some Insight into the Long-Range Self-Quenching Pathways of the First Excited State of NCl. DOI Link |
| 16 | R. G. Carter, D. E. Graves, M. A. Gronemeyer*, and G. S. Tschumper, Org. Lett., 4, 2181 (2002). Synthesis of the ABC Ring System of Azaspiracid. 2. A Systematic Study into the Effect of C16 and C17 Substitution on Bis-spirocyclization. DOI Link |
| 15 | G. S. Tschumper and M. R. Hoffman, J. Math. Chem., 31, 105 (2002). Superconvergent perturbation theory for an anharmonic oscillator. DOI Link |
| 14 | J. C. Rienstra-Kiracofe, G. S. Tschumper, H. F. Schaefer, S. Nandi, and G. B. Ellison, Chem. Rev., 102, 231 (2002). Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations. DOI Link |
| 13 | G. S. Tschumper, M. L. Leininger, B. C. Hoffman, E. F. Valeev, H. F. Schaefer, and M. Quack, J. Chem. Phys., 116, 690 (2002). Anchoring the Water Dimer Potential Energy Surface with Explicitly Correlated Computations and Focal Point Analyses. DOI Link |
| 12 | G. S. Tschumper, J. Chem. Phys., 114, 225 (2001). Chemically Accurate Conformational Energies for Aziridine-2-carbonitrile. DOI Link |
| 11 | R. Berger, M. Quack, and G. Tschumper, Helv. Chim. Acta, 83, 1919 (2000). Electroweak Quantum Chemistry for Possible Precursor Molecules in the Evolution of Biomolecular Homochirality. DOI Link |
| 10 | R. A. Provencal, R. N. Casaes, K. Roth, J. B. Paul, C. N. Chapo, R. J. Saykally, G. S. Tschumper, and H. F. Schaefer, J. Phys. Chem. A, 104, 1423 (2000). Hydrogen Bonding in Alcohol Clusters: A Comparative Study by Infrared Cavity Ringdown Laser Absorption Spectroscopy. DOI Link |
| 9 | G. S. Tschumper, J. M. Gonzalez, and H. F. Schaefer, J. Chem. Phys., 111, 3027 (1999). Assignment of the Infrared Spectra of the Methanol Trimer. DOI Link |
| 8 | N. R. Brinkmann*, G. S. Tschumper, and H. F. Schaefer, J. Chem. Phys., 110, 6240 (1999). Electron Affinities of the Oxides of Aluminum, Silicon, Phosphorus, Sulfur, and Chlorine. DOI Link |
| 7 | R. A. Provencal, J. B. Paul, K. Roth, C. Chapo, R. N. Casaes, R. J. Saykally, G. S. Tschumper, and H. F. Schaefer, J. Chem. Phys., 110, 4258 (1999). Infrared Cavity Ringdown Spectroscopy of Methanol Clusters: Single Donor Hydrogen Bonding. DOI Link |
| 6 | G. S. Tschumper, M. D. Kelty*, and H. F. Schaefer, Mol. Phys., 96, 493 (1999). Subtle Basis Set Effects on Hydrogen Bonded Systems. DOI Link |
| 5 | G. S. Tschumper and H. F. Schaefer, J. Chem. Phys., 108, 7511 (1998). A Comparison between the CISD[TQ] Wave Function and Other Highly Correlated Methods: Molecular Geometry and Harmonic Vibrational Frequencies of MgH2. DOI Link |
| 4 | G. S. Tschumper and H. F. Schaefer, J. Chem. Phys., 107, 2529 (1997). Predicting Electron Affinities with Density Functional Theory: Some Positive Results for Negative Ions. DOI Link |
| 3 | G. S. Tschumper, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys., 106, 9627 (1997). A High Level Theoretical Study of the Cyclic Hydrogen Fluoride Trimer. DOI Link |
| 2 | J. T. Fermann, B. C. Hoffman, G. S. Tschumper, and H. F. Schaefer, J. Chem. Phys., 106, 5102 (1997). The Hydroperoxyl Radical Dimer: Triplet Ring or Singlet String? DOI Link |
| 1 | G. S. Tschumper, J. T. Fermann, and H. F. Schaefer, J. Chem. Phys., 104, 3676 (1996). Structures, Thermochemistry, and Electron Affinities of the PFn and PFn− Series (n = 1-6). DOI Link |
