Year |
Citation |
Score |
2023 |
Rock CA, Tschumper GS. Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory. International Journal of Molecular Sciences. 24. PMID 38139311 DOI: 10.3390/ijms242417480 |
0.373 |
|
2023 |
Olive LN, Dornshuld EV, Schaefer HF, Tschumper GS. Competition between Solvent···Solvent and Solvent···Solute Interactions in the Microhydration of the Tetrafluoroborate Anion, BF(HO). The Journal of Physical Chemistry. A. PMID 37774368 DOI: 10.1021/acs.jpca.3c04014 |
0.816 |
|
2021 |
Rock CA, Arradondo SN, Tschumper GS. Solvation of Isoelectronic Halide and Alkali Metal Ions by Argon Atoms. The Journal of Physical Chemistry. A. 125: 10524-10531. PMID 34851634 DOI: 10.1021/acs.jpca.1c08069 |
0.346 |
|
2021 |
Williams AE, Hammer NI, Tschumper GS. Relative energetics of CHCHO, CHCHOH, and CHCHOH radical products from ethanol dehydrogenation. The Journal of Chemical Physics. 155: 114306. PMID 34551536 DOI: 10.1063/5.0062809 |
0.338 |
|
2021 |
Perkins MA, Cline LM, Tschumper GS. Torsional Profiles of Thiophene and Furan Oligomers: Probing the Effects of Heterogeneity and Chain Length. The Journal of Physical Chemistry. A. PMID 34240869 DOI: 10.1021/acs.jpca.1c04714 |
0.304 |
|
2020 |
Abdo YA, Tschumper GS. Competition between Solvent-Solvent and Solvent-Solute Interactions in the Microhydration of the Hexafluorophosphate Anion, PF(HO). The Journal of Physical Chemistry. A. PMID 32993285 DOI: 10.1021/acs.jpca.0c06466 |
0.456 |
|
2020 |
Perkins MA, Barlow KR, Dreux KM, Tschumper GS. Anchoring the hydrogen sulfide dimer potential energy surface to juxtapose (HS) with (HO). The Journal of Chemical Physics. 152: 214306. PMID 32505140 DOI: 10.1063/5.0008929 |
0.528 |
|
2020 |
Sexton TM, Van Benschoten WZ, Tschumper GS. Dissociation energy of the HCN⋯HF dimer Chemical Physics Letters. 748: 137382. DOI: 10.1016/J.Cplett.2020.137382 |
0.432 |
|
2019 |
Smith BE, Carr JM, Tschumper GS. Energetics in Epoxide, Thiirane, Aziridine and Phosphirane Containing Cyclopentanols: Effects of Intramolecular OH⋯O, S, N and P Contacts. Molecules (Basel, Switzerland). 24. PMID 31295845 DOI: 10.3390/Molecules24142523 |
0.668 |
|
2019 |
Pittman KM, McAlexander HR, Tschumper GS, Shukla MK. Computational Investigation on Electronic Structures and Properties of 4,6-bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound. The Journal of Physical Chemistry. A. PMID 30920835 DOI: 10.1021/Acs.Jpca.9B00736 |
0.349 |
|
2019 |
Johnson SN, Ellington TL, Ngo DT, Nevarez JL, Sparks N, Rheingold AL, Watkins DL, Tschumper GS. Probing non-covalent interactions driving molecular assembly in organo-electronic building blocks Crystengcomm. 21: 3151-3157. DOI: 10.1039/C9Ce00219G |
0.371 |
|
2019 |
Steen AE, Ellington TL, Nguyen ST, Balasubramaniam S, Chandrasiri I, Delcamp JH, Tschumper GS, Hammer NI, Watkins DL. Characterization of Furan- and Thiophene-Containing Bispyridyl Oligomers via Spectroscopic, Electrochemical, and TD-DFT Methods The Journal of Physical Chemistry C. 123: 15176-15185. DOI: 10.1021/Acs.Jpcc.9B01510 |
0.304 |
|
2018 |
Lee SP, Johnson SN, Ellington TL, Mirsaleh-Kohan N, Tschumper GS. Energetics and Vibrational Signatures of Nucleobase Argyrophilic Interactions. Acs Omega. 3: 12936-12943. PMID 31458017 DOI: 10.1021/acsomega.8b01895 |
0.322 |
|
2018 |
Kelly JT, Ellington TL, Sexton TM, Fortenberry RC, Tschumper GS, Asmis KR. Communication: Gas phase vibrational spectroscopy of the azide-water complex. The Journal of Chemical Physics. 149: 191101. PMID 30466274 DOI: 10.1063/1.5053671 |
0.405 |
|
2018 |
Dreux KM, Tschumper GS. Examination of the structures, energetics, and vibrational frequencies of small sulfur-containing prototypical dimers, (H S) and H O/H S. Journal of Computational Chemistry. PMID 30368839 DOI: 10.1002/Jcc.25578 |
0.402 |
|
2018 |
Westbrook BR, Dreux KM, Tschumper GS, Francisco JS, Fortenberry RC. Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide. Physical Chemistry Chemical Physics : Pccp. PMID 30298145 DOI: 10.1039/C8Cp05378B |
0.408 |
|
2018 |
Sexton TM, Howard JC, Tschumper GS. Dissociation Energy of the HO· · · HF Dimer. The Journal of Physical Chemistry. A. PMID 29668288 DOI: 10.1021/Acs.Jpca.8B03397 |
0.525 |
|
2018 |
Johnson SN, Tschumper GS. Hydrogen bonding in the mixed HF/HCl dimer: Is it better to give or receive? Journal of Computational Chemistry. PMID 29315685 DOI: 10.1002/Jcc.25157 |
0.484 |
|
2018 |
Abdo YA, Weeks JW, Layfield W, Tremlett WM, Graham JW, Tabor ME, Causey SE, Carr JM, Tschumper GS. Intramolecular Hydrogen Bonding in α-Epoxy Alcohols: A Conformational Analysis of 1,2-Dialkyl-2,3-epoxycyclopentanol Diastereomers Chemistry Letters. 47: 156-159. DOI: 10.1246/Cl.170932 |
0.624 |
|
2018 |
Sexton TM, Tschumper GS. 2-body:Many-body QM:QM study of structures, energetics, and vibrational frequencies for microhydrated halide ions Molecular Physics. 117: 1413-1420. DOI: 10.1080/00268976.2018.1554827 |
0.375 |
|
2018 |
Johnson SN, Hutchison CR, Williams CM, Hussey CL, Tschumper GS, Hammer NI. Intermolecular Interactions and Vibrational Perturbations within Mixtures of 1-Ethyl-3-methylimidazolium Thiocyanate and Water The Journal of Physical Chemistry C. 122: 27673-27680. DOI: 10.1021/Acs.Jpcc.8B07114 |
0.315 |
|
2018 |
Nguyen ST, Ellington TL, Allen KE, Gorden JD, Rheingold AL, Tschumper GS, Hammer NI, Watkins DL. Systematic Experimental and Computational Studies of Substitution and Hybridization Effects in Solid-State Halogen Bonded Assemblies Crystal Growth & Design. 18: 3244-3254. DOI: 10.1021/Acs.Cgd.8B00398 |
0.44 |
|
2017 |
Dreux KM, McNamara LE, Kelly JT, Wright AM, Hammer NI, Tschumper GS. Probing Dative and Dihydrogen Bonding in Ammonia Borane with Electronic Structure Computations and Raman under Nitrogen Spectroscopy. The Journal of Physical Chemistry. A. PMID 28696687 DOI: 10.1021/Acs.Jpca.7B03509 |
0.469 |
|
2017 |
Ellington TL, Reves PL, Simms BL, Wilson JL, Watkins DL, Tschumper GS, Hammer NI. Quantifying the effects of halogen bonding by haloaromatic donors on the acceptor pyrimidine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 28247539 DOI: 10.1002/Cphc.201700114 |
0.438 |
|
2017 |
Tschumper GS, Ellington TL, Johnson SN. Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced Into the Many-Body Expansion by Naïve Fragmentation Schemes Annual Reports in Computational Chemistry. 13: 93-115. DOI: 10.1016/Bs.Arcc.2017.06.003 |
0.399 |
|
2017 |
Ellington TL, Reves PL, Simms BL, Wilson JL, Watkins DL, Tschumper GS, Hammer NI. Inside Cover: Quantifying the Effects of Halogen Bonding by Haloaromatic Donors on the Acceptor Pyrimidine (ChemPhysChem 10/2017) Chemphyschem. 18: 1218-1218. DOI: 10.1002/Cphc.201700456 |
0.313 |
|
2016 |
Kelly JT, Mc Clellan AK, Joe LV, Wright AM, Lloyd LT, Tschumper GS, Hammer NI. Competition between Hydrophilic and Argyrophilic Interactions in Surface Enhanced Raman Spectroscopy (SERS). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27350289 DOI: 10.1002/Cphc.201600678 |
0.392 |
|
2016 |
Dornshuld EV, Tschumper GS. 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. Journal of Chemical Theory and Computation. PMID 26999433 DOI: 10.1021/Acs.Jctc.5B01105 |
0.802 |
|
2016 |
Nguyen ST, Rheingold AL, Tschumper GS, Watkins DL. Elucidating the Effects of Fluoro and Nitro Substituents on Halogen Bond Driven Assemblies of Pyridyl-Capped π-Conjugated Molecules Crystal Growth & Design. 16: 6648-6653. DOI: 10.1021/Acs.Cgd.6B01321 |
0.383 |
|
2015 |
Howard JC, Enyard JD, Tschumper GS. Assessing the accuracy of some popular DFT methods for computing harmonic vibrational frequencies of water clusters. The Journal of Chemical Physics. 143: 214103. PMID 26646865 DOI: 10.1063/1.4936654 |
0.426 |
|
2015 |
Brogdon P, Giordano F, Puneky GA, Dass A, Zakeeruddin SM, Nazeeruddin MK, Grätzel M, Tschumper GS, Delcamp JH. A Computational and Experimental Study of Thieno[3,4-b]thiophene as a Proaromatic π-Bridge in Dye-Sensitized Solar Cells. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26628349 DOI: 10.1002/Chem.201503187 |
0.34 |
|
2015 |
Howard JC, Tschumper GS. 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. Journal of Chemical Theory and Computation. 11: 2126-36. PMID 26574415 DOI: 10.1021/Acs.Jctc.5B00225 |
0.482 |
|
2015 |
DeBlase AF, Wolke CT, Weddle GH, Archer KA, Jordan KD, Kelly JT, Tschumper GS, Hammer NI, Johnson MA. Water network-mediated, electron-induced proton transfer in [C5H5N ⋅ (H2O)n](-) clusters. The Journal of Chemical Physics. 143: 144305. PMID 26472377 DOI: 10.1063/1.4931928 |
0.375 |
|
2015 |
Wang Y, Zhang X, Lyapustina S, Nilles MM, Xu S, Graham JD, Bowen KH, Kelly JT, Tschumper GS, Hammer NI. The onset of electron-induced proton-transfer in hydrated azabenzene cluster anions. Physical Chemistry Chemical Physics : Pccp. PMID 26327590 DOI: 10.1039/C5Cp02746B |
0.39 |
|
2015 |
Wilson J, Dal Williams JS, Petkovsek C, Reves P, Jurss JW, Hammer NI, Tschumper GS, Watkins DL. Synergistic effects of halogen bond and π-π interactions in thiophene-based building blocks Rsc Advances. 5: 82544-82548. DOI: 10.1039/C5Ra16680B |
0.409 |
|
2015 |
Howard JC, Tschumper GS. 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 Journal of Chemical Theory and Computation. 11: 2126-2136. DOI: 10.1021/acs.jctc.5b00225 |
0.301 |
|
2015 |
Dreux KM, Tschumper GS. Anchoring the potential energy surface of an important atmospheric van der Waals dimer, the H2O⋯O2 complex Computational and Theoretical Chemistry. 1072: 21-27. DOI: 10.1016/J.Comptc.2015.08.022 |
0.514 |
|
2015 |
Carr JM, Tschumper GS, Paige Lathem A. Boyd group electronegativity influence on the Parr global electrophilicity of vilsmeier reagent-derived imidates: New insights toward improving Mitsunobu chemistry Helvetica Chimica Acta. 98: 582-588. DOI: 10.1002/Hlca.201400340 |
0.634 |
|
2014 |
Howard JC, Gray JL, Hardwick AJ, Nguyen LT, Tschumper GS. Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF)2 and (H2O)2 from Ab Initio Electronic Structure Computations. Journal of Chemical Theory and Computation. 10: 5426-35. PMID 26583226 DOI: 10.1021/Ct500860V |
0.458 |
|
2014 |
Van Dornshuld E, Vergenz RA, Tschumper GS. Peptide bond formation via glycine condensation in the gas phase. The Journal of Physical Chemistry. B. 118: 8583-90. PMID 24992687 DOI: 10.1021/Jp504924C |
0.401 |
|
2014 |
Kelly JT, Xu S, Graham J, Nilles JM, Radisic D, Buonaugurio AM, Bowen KH, Hammer NI, Tschumper GS. Photoelectron spectroscopic and computational study of hydrated pyrimidine anions Journal of Physical Chemistry A. 118: 11901-11907. PMID 24937484 DOI: 10.1021/Jp504724V |
0.398 |
|
2014 |
Van Dornshuld E, Holy CM, Tschumper GS. Homogeneous and heterogeneous noncovalent dimers of formaldehyde and thioformaldehyde: Structures, energetics, and vibrational frequencies Journal of Physical Chemistry A. 118: 3376-3385. PMID 24766482 DOI: 10.1021/Jp502588H |
0.441 |
|
2014 |
Reinemann DN, Tschumper GS, Hammer NI. Characterizing the B-P stretching vibration in phosphorus-substituted phosphine boranes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 1867-71. PMID 24668930 DOI: 10.1002/Cphc.201400036 |
0.413 |
|
2014 |
Van Dornshuld E, Tschumper GS. Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2 )2 and (PCCP)2. Journal of Computational Chemistry. 35: 479-87. PMID 24403058 DOI: 10.1002/Jcc.23522 |
0.527 |
|
2014 |
Howard JC, Gray JL, Hardwick AJ, Nguyen LT, Tschumper GS. Getting down to the fundamentals of hydrogen bonding: Anharmonic vibrational frequencies of (HF)2 and (H2O)2 from Ab initio electronic structure computations Journal of Chemical Theory and Computation. 10: 5426-5435. DOI: 10.1021/ct500860v |
0.309 |
|
2014 |
Howard JC, Tschumper GS. Wavefunction methods for the accurate characterization of water clusters Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 199-224. DOI: 10.1002/Wcms.1168 |
0.454 |
|
2014 |
Huckaba AJ, Giordano F, McNamara LE, Dreux KM, Hammer NI, Tschumper GS, Zakeeruddin SM, Grätzel M, Nazeeruddin MK, Delcamp JH. Indolizine-based donors as organic sensitizer components for dye-sensitized solar cells Advanced Energy Materials. 5. DOI: 10.1002/Aenm.201401629 |
0.302 |
|
2013 |
Howard JC, Tschumper GS. N-body:Many-body QM:QM vibrational frequencies: application to small hydrogen-bonded clusters. The Journal of Chemical Physics. 139: 184113. PMID 24320260 DOI: 10.1063/1.4829463 |
0.438 |
|
2013 |
Copeland KL, Pellock SJ, Cox JR, Cafiero ML, Tschumper GS. Examination of tyrosine/adenine stacking interactions in protein complexes Journal of Physical Chemistry B. 117: 14001-14008. PMID 24171662 DOI: 10.1021/Jp408027J |
0.801 |
|
2013 |
Wright AM, Howard AA, Howard JC, Tschumper GS, Hammer NI. Charge transfer and blue shifting of vibrational frequencies in a hydrogen bond acceptor. The Journal of Physical Chemistry. A. 117: 5435-46. PMID 23679020 DOI: 10.1021/Jp401642B |
0.401 |
|
2013 |
Ellington TL, Tschumper GS. Anchoring the potential energy surface of the nitrogen/water dimer, N2⋯H2O, with explicitly correlated coupled-cluster computations Computational and Theoretical Chemistry. 1021: 109-113. DOI: 10.1016/J.Comptc.2013.06.035 |
0.558 |
|
2012 |
Copeland KL, Tschumper GS. Effects of Heterogeneity in Small π-Type Dimers: Homogeneous and Mixed Dimers of Diacetylene and Cyanogen. Journal of Chemical Theory and Computation. 8: 4279-4284. PMID 26605591 DOI: 10.1021/Ct300644A |
0.812 |
|
2012 |
Copeland KL, Tschumper GS. Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices. Journal of Chemical Theory and Computation. 8: 1646-56. PMID 26593658 DOI: 10.1021/Ct300132E |
0.819 |
|
2012 |
Carrell EJ, Thorne CM, Tschumper GS. Basis set dependence of higher-order correlation effects in π-type interactions. The Journal of Chemical Physics. 136: 014103. PMID 22239765 DOI: 10.1063/1.3671950 |
0.507 |
|
2012 |
Copeland KL, Tschumper GS. Effects of heterogeneity in small π-type dimers: Homogeneous and mixed dimers of diacetylene and cyanogen Journal of Chemical Theory and Computation. 8: 4279-4284. DOI: 10.1021/ct300644a |
0.726 |
|
2012 |
Copeland KL, Tschumper GS. Hydrocarbon/water interactions: Encouraging energetics and structures from dft but disconcerting discrepancies for hessian indices Journal of Chemical Theory and Computation. 8: 1646-1656. DOI: 10.1021/ct300132e |
0.744 |
|
2011 |
Hohenstein EG, Jaeger HM, Carrell EJ, Tschumper GS, Sherrill CD. Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP. Journal of Chemical Theory and Computation. 7: 2842-2851. PMID 26605475 DOI: 10.1021/Ct200374M |
0.746 |
|
2011 |
Bates DM, Smith JR, Tschumper GS. 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. Journal of Chemical Theory and Computation. 7: 2753-2760. PMID 26605466 DOI: 10.1021/Ct200176T |
0.715 |
|
2011 |
Jupally VR, Kota R, Dornshuld EV, Mattern DL, Tschumper GS, Jiang DE, Dass A. Interstaple dithiol cross-linking in Au 25(SR) 18 nanomolecules: A combined mass spectrometric and computational study Journal of the American Chemical Society. 133: 20258-20266. PMID 22107333 DOI: 10.1021/Ja206436X |
0.756 |
|
2011 |
Howard JC, Hammer NI, Tschumper GS. Structures, energetics and vibrational frequency shifts of hydrated pyrimidine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3262-73. PMID 21994177 DOI: 10.1002/Cphc.201100457 |
0.479 |
|
2011 |
Bates DM, Smith JR, Janowski T, Tschumper GS. 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). The Journal of Chemical Physics. 135: 044123. PMID 21806106 DOI: 10.1063/1.3609922 |
0.697 |
|
2011 |
Reinemann DN, Wright AM, Wolfe JD, Tschumper GS, Hammer NI. Vibrational spectroscopy of N-methyliminodiacetic acid (MIDA)-protected boronate ester: Examination of the B-N dative bond Journal of Physical Chemistry A. 115: 6426-6431. PMID 21557585 DOI: 10.1021/Jp112016J |
0.351 |
|
2011 |
Hohenstein EG, Jaeger HM, Carrell EJ, Tschumper GS, Sherrill CD. Accurate interaction energies for problematic dispersion-bound complexes: Homogeneous dimers of NCCN, P2, and PCCP Journal of Chemical Theory and Computation. 7: 2842-2851. DOI: 10.1021/ct200374m |
0.671 |
|
2011 |
Bates DM, Smith JR, Tschumper GS. 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 Journal of Chemical Theory and Computation. 7: 2753-2760. DOI: 10.1021/ct200176t |
0.603 |
|
2011 |
Wright AM, Joe LV, Howard AA, Tschumper GS, Hammer NI. Spectroscopic and computational insight into weak noncovalent interactions in crystalline pyrimidine Chemical Physics Letters. 501: 319-323. DOI: 10.1016/J.Cplett.2010.11.046 |
0.399 |
|
2010 |
Howard AA, Tschumper GS, Hammer NI. Effects of hydrogen bonding on vibrational normal modes of pyrimidine Journal of Physical Chemistry A. 114: 6803-6810. PMID 20527867 DOI: 10.1021/Jp101267W |
0.406 |
|
2009 |
Bates DM, Tschumper GS. CCSD(T) complete basis set limit relative energies for low-lying water hexamer structures. The Journal of Physical Chemistry. A. 113: 3555-9. PMID 19354314 DOI: 10.1021/Jp8105919 |
0.745 |
|
2009 |
Elsohly AM, Hopkins BW, Copeland KL, Tschumper GS. Anchoring the potential energy surface of the diacetylene dimer Molecular Physics. 107: 923-928. DOI: 10.1080/00268970802695404 |
0.81 |
|
2009 |
Bates DM, Tschumper GS. CCSD(T) complete basis set limit relative energies for low-lying water hexamer structures Journal of Physical Chemistry A. 113: 3555-3559. DOI: 10.1021/jp8105919 |
0.671 |
|
2009 |
Elsohly AM, Tschumper GS. Comparison of polarization consistent and correlation consistent basis sets for noncovalent interactions International Journal of Quantum Chemistry. 109: 91-96. DOI: 10.1002/Qua.21876 |
0.367 |
|
2008 |
Copeland KL, Anderson JA, Farley AR, Cox JR, Tschumper GS. Probing phenylalanine/adenine pi-stacking interactions in protein complexes with explicitly correlated and CCSD(T) computations. The Journal of Physical Chemistry. B. 112: 14291-5. PMID 18922031 DOI: 10.1021/Jp805528V |
0.803 |
|
2008 |
Bates DM, Anderson JA, Oloyede P, Tschumper GS. Probing the effects of heterogeneity on delocalized pi...pi interaction energies. Physical Chemistry Chemical Physics : Pccp. 10: 2775-9. PMID 18464993 DOI: 10.1039/B718720C |
0.729 |
|
2007 |
Hopkins BW, Elsohly AM, Tschumper GS. Reliable structures and energetics for two new delocalized pi...pi prototypes: cyanogen dimer and diacetylene dimer. Physical Chemistry Chemical Physics : Pccp. 9: 1550-8. PMID 17429548 DOI: 10.1039/B616878G |
0.763 |
|
2007 |
Elsohly AM, Shaw CL, Guice ME, Smith BD, Tschumper GS. Analytic gradients for the multicentred integrated QM:QM method for weakly bound clusters: Efficient and accurate 2-body:many-body geometry optimizations Molecular Physics. 105: 2777-2782. DOI: 10.1080/00268970701633126 |
0.411 |
|
2007 |
Hopkins BW, ElSohly AM, Tschumper GS. Reliable structures and energetics for two new delocalized π⋯π prototypes: Cyanogen dimer and diacetylene dimer Physical Chemistry Chemical Physics. 9: 1550-1558. DOI: 10.1039/b616878g |
0.652 |
|
2007 |
Weldon AJ, Tschumper GS. Intrinsic conformational preferences of and an anomeric-like Effect in 1-substituted silacyclohexanes International Journal of Quantum Chemistry. 107: 2261-2265. DOI: 10.1002/Qua.21336 |
0.457 |
|
2006 |
Weldon AJ, Tschumper GS. Energetics of oxaspirocycle prototypes: 1,7-Dioxaspiro[5.5]undecane and 1,7,9-trioxadispiro[5.1.5.3]hexadecane Journal of Organic Chemistry. 71: 9212-9216. PMID 17109550 DOI: 10.1021/Jo061689E |
0.395 |
|
2006 |
Anderson JA, Tschumper GS. Characterizing the potential energy surface of the water dimer with DFT: failures of some popular functionals for hydrogen bonding. The Journal of Physical Chemistry. A. 110: 7268-71. PMID 16737279 DOI: 10.1021/Jp0613889 |
0.472 |
|
2006 |
ElSohly AM, Renault ML, Tschumper GS. Reliable electron affinities of perfluorocyclopropane and perfluorocyclobutane from convergent ab initio computations. The Journal of Physical Chemistry. A. 110: 1975-7. PMID 16451032 DOI: 10.1021/Jp0557722 |
0.463 |
|
2006 |
Anderson JA, Hopkins BW, Chapman JL, Tschumper GS. 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 Journal of Molecular Structure: Theochem. 771: 65-71. DOI: 10.1016/J.Theochem.2006.03.042 |
0.711 |
|
2006 |
Tschumper GS. 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 Chemical Physics Letters. 427: 185-191. DOI: 10.1016/J.Cplett.2006.06.021 |
0.428 |
|
2005 |
Weldon AJ, Vickrey TL, Tschumper GS. Intrinsic conformational preferences of substituted cyclohexanes and tetrahydropyrans evaluated at the CCSD(T) complete basis set limit: implications for the anomeric effect. The Journal of Physical Chemistry. A. 109: 11073-9. PMID 16331953 DOI: 10.1021/Jp0550311 |
0.434 |
|
2005 |
ElSohly AM, Tschumper GS, Crocombe RA, Wang JT, Williams F. 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 hyperfine coupling constants. Journal of the American Chemical Society. 127: 10573-83. PMID 16045345 DOI: 10.1021/Ja0505898 |
0.361 |
|
2005 |
Hopkins BW, Tschumper GS. Multicentred QM/QM methods for overlapping model systems Molecular Physics. 103: 309-315. DOI: 10.1080/00268970512331317291 |
0.693 |
|
2005 |
Hopkins BW, Tschumper GS. Integrated quantum mechanical approaches for extended π systems: Multicentered QM/QM studies of the cyanogen and diacetylene trimers Chemical Physics Letters. 407: 362-367. DOI: 10.1016/J.Cplett.2005.03.115 |
0.714 |
|
2004 |
Anderson JA, Crager K, Fedoroff L, Tschumper GS. Anchoring the potential energy surface of the cyclic water trimer. The Journal of Chemical Physics. 121: 11023-9. PMID 15634052 DOI: 10.1063/1.1799931 |
0.495 |
|
2004 |
Russ NJ, Crawford TD, Tschumper GS. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods. The Journal of Chemical Physics. 120: 7298-306. PMID 15267639 DOI: 10.1063/1.1687336 |
0.603 |
|
2004 |
Russ NJ, Crawford TD, Tschumper GS. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods Journal of Chemical Physics. 120: 7298-7306. DOI: 10.1063/1.1687336 |
0.48 |
|
2004 |
Hopkins BW, Tschumper GS. Ab Initio Studies of π⋯π Interactions: The Effects of Quadruple Excitations Journal of Physical Chemistry A. 108: 2941-2948. DOI: 10.1021/Jp0369084 |
0.748 |
|
2004 |
Hopkins BW, Tschumper GS. Extending the ONIOM Integrated MO/MO Approach to Hydrogen Bonding in Biologic Systems: Serine-Water and Threonine-Water Dimers International Journal of Quantum Chemistry. 96: 294-302. DOI: 10.1002/Qua.10725 |
0.753 |
|
2003 |
Hopkins BW, Tschumper GS. A multicentered approach to integrated QM/QM calculations. Applications to multiply hydrogen bonded systems. Journal of Computational Chemistry. 24: 1563-8. PMID 12926000 DOI: 10.1002/Jcc.10319 |
0.715 |
|
2003 |
Zhang P, Irle S, Morokuma K, Tschumper GS. Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation Journal of Chemical Physics. 119: 6524-6538. DOI: 10.1063/1.1604378 |
0.389 |
|
2003 |
Brinkmann NR, Tschumper GS, Yan G, Schaefer HF. An Alternative Mechanism for the Dimerization of Formic Acid Journal of Physical Chemistry A. 107: 10208-10216. DOI: 10.1021/Jp031043F |
0.414 |
|
2003 |
Tschumper GS, Heaven MC, Morokuma K. Concerning the stability of dichlorodiazene Chemical Physics Letters. 370: 418-424. DOI: 10.1016/S0009-2614(03)00129-5 |
0.411 |
|
2003 |
Hopkins BW, Tschumper GS. A multicentered approach to integrated QM/QM calculations. Applications to multiply hydrogen bonded systems Journal of Computational Chemistry. 24: 1563-1568. DOI: 10.1002/jcc.10319 |
0.662 |
|
2002 |
Rienstra-Kiracofe JC, Tschumper GS, Schaefer HF, Nandi S, Ellison GB. Atomic and molecular electron affinities: photoelectron experiments and theoretical computations. Chemical Reviews. 102: 231-82. PMID 11782134 DOI: 10.1021/Cr990044U |
0.745 |
|
2002 |
Tschumper GS, Leininger ML, Hoffman BC, Valeev EF, Schaefer HF, Quack M. Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses Journal of Chemical Physics. 116: 690-701. DOI: 10.1063/1.1408302 |
0.7 |
|
2002 |
Tschumper GS, Hoffmann MR. Superconvergent perturbation theory for an anharmonic oscillator Journal of Mathematical Chemistry. 31: 105-120. DOI: 10.1023/A:1015438514814 |
0.343 |
|
2002 |
Tschumper GS, Heaven MC, Morokuma K. 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 Journal of Physical Chemistry A. 106: 8453-8460. DOI: 10.1021/Jp025692N |
0.371 |
|
2002 |
Tschumper GS, Morokuma K. Gauging the applicability of ONIOM (MO/MO) methods to weak chemical interactions in large systems: Hydrogen bonding in alcohol dimers Journal of Molecular Structure: Theochem. 592: 137-147. DOI: 10.1016/S0166-1280(02)00234-8 |
0.466 |
|
2001 |
Tschumper GS. Chemically accurate conformational energies for aziridine-2-carbonitrile Journal of Chemical Physics. 114: 225-230. DOI: 10.1063/1.1329888 |
0.47 |
|
2000 |
Provencal RA, Casaes RN, Roth K, Paul JB, Chapo CN, Saykally RJ, Tschumper GS, Schaefer HF. Hydrogen Bonding in Alcohol Clusters: A Comparative Study by Infrared Cavity Ringdown Laser Absorption Spectroscopy Journal of Physical Chemistry A. 104: 1423-1429. DOI: 10.1021/Jp9919258 |
0.344 |
|
1999 |
Tschumper GS, Kelty MD, Schaefer HF. Subtle basis set effects on hydrogen bonded systems Molecular Physics. 96: 493-504. DOI: 10.1080/00268979909482986 |
0.421 |
|
1999 |
Tschumper GS, Gonzales JM, Schaefer HF. Assignment of the infrared spectra of the methanol trimer Journal of Chemical Physics. 111: 3027-3034. DOI: 10.1063/1.480263 |
0.407 |
|
1999 |
Brinkmann NR, Tschumper GS, Schaefer HF. Electron affinities of the oxides of aluminum, silicon, phosphorus, sulfur, and chlorine Journal of Chemical Physics. 110: 6240-6245. DOI: 10.1063/1.478528 |
0.393 |
|
1999 |
Provencal RA, Paul JB, Roth K, Chapo C, Casaes RN, Saykally RJ, Tschumper GS, Schaefer HF. Infrared cavity ringdown spectroscopy of methanol clusters: Single donor hydrogen bonding Journal of Chemical Physics. 110: 4258-4267. DOI: 10.1063/1.478309 |
0.377 |
|
1998 |
Tschumper GS, Schaefer HF. A comparison between the CISD[TQ] wave function and other highly correlated methods: Molecular geometry and harmonic vibrational frequencies of MgH2 Journal of Chemical Physics. 108: 7511-7515. DOI: 10.1063/1.476183 |
0.447 |
|
1997 |
Tschumper GS, Schaefer HF. Predicting electron affinities with density functional theory: Some positive results for negative ions Journal of Chemical Physics. 107: 2529-2541. DOI: 10.1063/1.474593 |
0.4 |
|
1997 |
Tschumper GS, Yamaguchi Y, Schaefer HF. A high level theoretical investigation of the cyclic hydrogen fluoride trimer Journal of Chemical Physics. 106: 9627-9633. DOI: 10.1063/1.473861 |
0.513 |
|
1997 |
Fermann JT, Huffman BC, Tschumper GS, Schaefer HF. The hydroperoxyl radical dimer: Triplet ring or singlet string? Journal of Chemical Physics. 106: 5102-5108. DOI: 10.1063/1.473530 |
0.462 |
|
1996 |
Tschumper GS, Fermann JT, Schaefer HF. Structures, thermochemistry, and electron affinities of the PFn and PF−n series, n=1–6 Journal of Chemical Physics. 104: 3676-3683. DOI: 10.1063/1.471538 |
0.331 |
|
Show low-probability matches. |