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Ralph A. Wheeler - Publications

Affiliations: 
1990-2010 Department of Chemistry and Biochemistry University of Oklahoma, Norman, OK, United States 
 2016- Chemistry Northern Illinois University, DeKalb, IL, United States 
Area:
Biochemistry, Physical Chemistry
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43 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2009 Hixson CA, Wheeler RA. Pressure Annealing as a Complement to Temperature Annealing To Find Low-Energy Structures of Oligomeric Molecules. Journal of Chemical Theory and Computation. 5: 1883-1894. PMID 26610013 DOI: 10.1021/Ct800451C  0.712
2008 Huang Z, Wong CF, Wheeler RA. Flexible protein-flexible ligand docking with disrupted velocity simulated annealing. Proteins. 71: 440-54. PMID 17957770 DOI: 10.1002/Prot.21781  0.537
2006 Carter SM, Lee J, Hixson CA, Powell DR, Wheeler RA, Shaw MJ, Richter-Addo GB. Fiber-optic infrared reflectance spectroelectrochemical studies of osmium and ruthenium nitrosyl porphyrins containing alkoxide and thiolate ligands. Dalton Transactions (Cambridge, England : 2003). 1338-46. PMID 16505913 DOI: 10.1039/B510717B  0.707
2006 Yoneda JD, Albuquerque MG, Leal KZ, Seidl PR, Wheeler RA, Boesch SE, de Alencastro RB, de Souza MCBV, Ferreira VF. Molecular dynamics simulations of a nucleoside analogue of 1,4-dihydro-4-oxoquinoline-3-carboxylic acid synthesized as a potential antiviral agent: Conformational studies in vacuum and in water Journal of Molecular Structure: Theochem. 778: 97-103. DOI: 10.1016/J.Theochem.2006.08.047  0.338
2005 Rahaman A, Wheeler RA. Wavelet Transforms for Determining Time-Dependent Vibrational Frequencies. Journal of Chemical Theory and Computation. 1: 769-71. PMID 26641893 DOI: 10.1021/Ct050103D  0.324
2004 Hixson CA, Chen J, Huang Z, Wheeler RA. New perspectives on multiple-copy, mean-field molecular dynamics methods. Journal of Molecular Graphics & Modelling. 22: 349-57. PMID 15099831 DOI: 10.1016/J.Jmgm.2003.12.002  0.709
2004 Sinha P, Boesch SE, Gu C, Wheeler RA, Wilson AK. Harmonic Vibrational Frequencies:  Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets The Journal of Physical Chemistry A. 108: 9213-9217. DOI: 10.1021/Jp048233Q  0.301
2004 Hixson CA, Wheeler RA. Practical multiple-copy methods for sampling classical statistical mechanical ensembles Chemical Physics Letters. 386: 330-335. DOI: 10.1016/J.Cplett.2004.01.046  0.725
2003 Wheeler RA, Dong H. Optimal spectrum estimation in statistical mechanics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 4: 1227-30. PMID 14653002 DOI: 10.1002/Cphc.200300750  0.349
2003 York SS, Boesch SE, Wheeler RA, Frech R. Vibrational assignments for high molecular weight linear polyethylenimine (LPEI) based on monomeric and tetrameric model compounds Macromolecules. 36: 7348-7351. DOI: 10.1021/Ma030016K  0.308
2002 York SS, Boesch SE, Wheeler RA, Frech R. The effect of lithium triflate and lithium bromide on the vibrational frequencies of DMEDA Physchemcomm. 5: 99-111. DOI: 10.1039/B204103K  0.31
2002 Dong H, Hyun J, Rhodes CP, Frech R, Wheeler RA. Molecular Dynamics Simulations and Vibrational Spectroscopic Studies of Local Structure in Tetraglyme:Sodium Triflate (CH3O(CH2CH2O)4CH3:NaCF3SO3) Solutions The Journal of Physical Chemistry B. 106: 4878-4885. DOI: 10.1021/Jp013914W  0.311
2001 Hixson CA, Wheeler RA. Rigorous classical-mechanical derivation of a multiple-copy algorithm for sampling statistical mechanical ensembles. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 64: 026701. PMID 11497738 DOI: 10.1103/Physreve.64.026701  0.732
2001 Richter-Addo GB, Wheeler RA, Hixson CA, Chen L, Khan MA, Ellison MK, Schulz CE, Scheidt WR. Unexpected nitrosyl-group bending in six-coordinate [M(NO)](6) sigma-bonded aryl(iron) and -(ruthenium) porphyrins. Journal of the American Chemical Society. 123: 6314-26. PMID 11427056 DOI: 10.1021/Ja010276M  0.711
2001 Matthäus C, Wheeler RA. Fragment mode analysis and its application to the vibrational normal modes of boron trichloride-ammonia and boron trichloride-pyridine complexes. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 57: 521-34. PMID 11300564 DOI: 10.1016/S1386-1425(00)00400-5  0.3
2001 Boesch SE, York SS, Frech R, Wheeler RA. An experimental and computational investigation of the structure and vibrations of dimethylethylenediamine, a model for poly(ethylenimine) Physchemcomm. 4. DOI: 10.1039/B009250I  0.324
2001 Hyun J, Dong H, Rhodes CP, Frech R, Wheeler RA. Molecular Dynamics Simulations and Spectroscopic Studies of Amorphous Tetraglyme (CH3O(CH2CH2O)4CH3) and Tetraglyme:LiCF3SO3Structures The Journal of Physical Chemistry B. 105: 3329-3337. DOI: 10.1021/Jp003591O  0.349
2000 Skokov S, Wheeler RA. Ab Initio Molecular Dynamics Shows Low-Frequency Mode Manifolds Mediate CO + CO+⇌ CO++ CO Electron Exchange1 The Journal of Physical Chemistry A. 104: 6314-6323. DOI: 10.1021/Jp993909G  0.329
1999 Wise KE, Pate JB, Wheeler RA. Phenoxyl, (Methylthio)phenoxyl, and (Methylthio)cresyl Radical Models for the Structures, Vibrations, and Spin Properties of the Cysteine-Linked Tyrosyl Radical in Galactose Oxidase The Journal of Physical Chemistry B. 103: 4764-4772. DOI: 10.1021/Jp990580Q  0.306
1999 Skokov S, Wheeler RA. Oxidative Aromatic Substitutions:  Hartree−Fock/Density Functional and ab Initio Molecular Orbital Studies of Benzene and Toluene Nitrosation1 The Journal of Physical Chemistry A. 103: 4261-4269. DOI: 10.1021/Jp9822034  0.347
1998 Grafton AK, Wheeler RA. ViPA: A computer program for vector projection analysis of normal vibrational modes of molecules Computer Physics Communications. 113: 78-84. DOI: 10.1016/S0010-4655(98)00038-1  0.315
1998 Grafton AK, Wheeler RA. Vibrational projection analysis: New tool for quantitatively comparing vibrational normal modes of similar molecules Journal of Computational Chemistry. 19: 1663-1674. DOI: 10.1002/(Sici)1096-987X(19981115)19:14<1663::Aid-Jcc11>3.0.Co;2-H  0.317
1997 Boesch SE, Wheeler RA. π-Donor Substituent Effects on Calculated Structures, Spin Properties, and Vibrations of Radical Anions ofp-Chloranil,p-Fluoranil, andp-Benzoquinone The Journal of Physical Chemistry A. 101: 8351-8359. DOI: 10.1021/Jp9719974  0.352
1997 Boesch SE, Wheeler RA. Structures and Properties of Ubiquinone-1 and Its Radical Anion from Hybrid Hartree−Fock/Density Functional Studies1 The Journal of Physical Chemistry A. 101: 5799-5804. DOI: 10.1021/Jp9705840  0.343
1997 Raymond KS, Grafton AK, Wheeler RA. Calculated One-Electron Reduction Potentials and Solvation Structures for Selectedp-Benzoquinones in Water The Journal of Physical Chemistry B. 101: 623-631. DOI: 10.1021/Jp961852H  0.35
1997 Grafton AK, Boesch SE, Wheeler RA. Structures and properties of vitamin K and its radical anion predicted by a hybrid Hartree-Fock/density functional method Journal of Molecular Structure: Theochem. 392: 1-11. DOI: 10.1016/S0166-1280(97)90363-8  0.307
1996 Walden SE, Wheeler RA. Structural and vibrational analysis of indolyl radical and indolyl radical cation from density functional methods Journal of the Chemical Society-Perkin Transactions 1. 2663-2672. DOI: 10.1039/P29960002663  0.344
1996 Walden SE, Wheeler RA. Structural and vibrational analysis of indole by density functional and hybrid Hartree–Fock/density functional methods Journal of the Chemical Society-Perkin Transactions 1. 2653-2662. DOI: 10.1039/P29960002653  0.339
1996 Boesch SE, Grafton AK, Wheeler RA. Electron Affinities of Substitutedp-Benzoquinones from Hybrid Hartree−Fock/Density-Functional Calculations The Journal of Physical Chemistry. 100: 10083-10087. DOI: 10.1021/Jp952899Q  0.339
1996 Qin Y, Wheeler RA. Density-Functional-Derived Structures, Spin Properties, and Vibrations for Phenol Radical Cation The Journal of Physical Chemistry. 100: 10554-10563. DOI: 10.1021/Jp952886C  0.355
1994 Huang W, Frech R, Wheeler RA. Molecular structures and normal vibrations of trifluoromethane sulfonate (CF3SO3-) and its lithium ion pairs and aggregates The Journal of Physical Chemistry. 98: 100-110. DOI: 10.1021/J100052A018  0.306
1994 Huang W, Wheeler RA, Frech R. Vibrational spectroscopic and ab initio molecular orbital studies of the normal and 13C-labelled trifluoromethanesulfonate anion Spectrochimica Acta Part a: Molecular Spectroscopy. 50: 985-996. DOI: 10.1016/0584-8539(94)80147-9  0.302
1993 Raymond KS, Wheeler RA. Structure, bonding and vibrational modes of the p-aminophenoxyl radical and p-benzosemiquinone radical anion from ab initio molecular orbital calculations Journal of the Chemical Society, Faraday Transactions. 89: 665. DOI: 10.1039/Ft9938900665  0.346
1988 Wheeler RA, Hoffmann R. Trans-edge-sharing molybdenum octahedra: a reciprocal space approach to metal-metal bonding in finite chains Journal of the American Chemical Society. 110: 7315-7325. DOI: 10.1021/Ja00230A007  0.328
1987 Hoffmann R, Li J, Wheeler RA. Yttrium cobalt carbide (YCoC): a simple organometallic polymer in the solid state with strong cobalt-carbon .pi. bonding Journal of the American Chemical Society. 109: 6600-6602. DOI: 10.1021/Ja00256A005  0.332
1987 Joergensen KA, Wheeler RA, Hoffmann R. Electronic and steric factors determining the asymmetric epoxidation of allylic alcohols by titanium-tartrate complexes (the Sharpless epoxidation) Journal of the American Chemical Society. 109: 3240-3246. DOI: 10.1021/Ja00245A011  0.334
1987 Chandrasekhar P, Wheeler RA, Hoffmann R. Sigma bond cleavage in coordinated dioxygen: the case of the μ-peroxo complex, [(THF)3Cl2VIII(O22−)VIIICl2(THF)3] and vanadyl formation in solution Inorganica Chimica Acta. 129: 51-59. DOI: 10.1016/S0020-1693(00)85902-2  0.351
1986 Wheeler RA, Whangbo MH, Hughbanks T, Hoffmann R, Burdett JK, Albright TA. Symmetric vs. asymmetric linear M-X-M linkages in molecules, polymers, and extended networks. Journal of the American Chemical Society. 108: 2222-36. PMID 22175565 DOI: 10.1021/Ja00269A018  0.607
1986 Wheeler RA, Hoffmann R. A new magic cluster electron count and metal-metal multiple bonding Journal of the American Chemical Society. 108: 6605-6610. DOI: 10.1021/Ja00281A025  0.343
1986 Wheeler RA, Hoffmann R, Straehle J. Transition-metal nitrides, organic polyenes, and phosphazenes: a structural and orbital analogy Journal of the American Chemical Society. 108: 5381-5387. DOI: 10.1021/Ja00278A001  0.333
1986 WHEELER RA, HOFFMANN R. ChemInform Abstract: A Novel Electron Count and Metal-Metal Multiple Bonding in Trigonal Prismatic Clusters. Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198651003  0.342
1986 Wheeler RA, Hoffmann R. A Novel Electron Count and Metal–Metal Multiple Bonding in Trigonal Prismatic Clusters Angewandte Chemie International Edition in English. 25: 822-823. DOI: 10.1002/Anie.198608221  0.318
1986 Wheeler RA, Hoffmann R. Eine neue Elektronenzahl und Art der Metall-Metall-Mehrfachbindungen in trigonal-prismatischen Clustern Angewandte Chemie. 98: 828-829. DOI: 10.1002/Ange.19860980921  0.305
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