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Papers

First appearance: November 5th, 2005. Page subject to updates.

49. Bonnard G., Barrès A.-L., Danten, Y., Allis D. G., Mentré O., Tomerini D., Gatti C., Izgorodina E. I., Poizot P., and Frayret C. “Experimental and theoretical studies of tetramethoxy-p-benzoquinone: infrared spectra, structural and lithium insertion properties.” RSC Advances, DOI: 10.1039/c3ra41974f.

48. Lashua A., Smith T., Hu H., Wei L., Allis D.G., Sponsler M., and Hudson B. “Commensurate Urea Inclusion Crystals with the Guest (E,E)-1,4-Diiodo-1,3-Butadiene.” Crystal Growth & Design, DOI: 10.1021/cg400980b.

47. Bonnard G., Barrès A-L., Mentré O., Allis D.G., Gatti C., Poizot P., and Frayret C. “The low-/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study.” CrystEngComm, 15 (2013), 15, 2809-2821, DOI:10.1039/C2CE26523; Cover Image: Issue 15, 2013.

46. Hudson B.S. and Allis D.G. “Bond alternation in infinite periodic polyacetylene: Dynamical treatment of the anharmonic potential.” Journal of Molecular Structure, 1032 (2013) 78-82, DOI:10.1016/j.molstruc.2012.07.051.

45. Hudson, B. S. and Allis, D. G. “The Structure of [18]-annulene: Computed Raman Spectra, Zero-Point Level and Proton NMR Chemical Shifts.” Journal of Molecular Structure – Jaan Laane Honour Issue, 1023 (2012) 212–215, DOI:10.1016/j.molstruc.2012.05.016.

44. Clardy-James S., Allis D.G., Fairchild T.J., and Doyle R.P. “Examining the effects of vitamin B12 conjugation on the biological activity of insulin: A molecular dynamic and in vivo oral uptake investigation.” MedChemComm, 3 (2012), 1054-1058, DOI:10.1039/C2MD20040F.

43. Clardy S., Allis D.G., Fairchild T.J., and Doyle R. “Vitamin B12 in Drug Delivery: Breaking Through the Barriers to a B12 Bioconjugate Pharmaceutical.” Expert Opinion on Drug Delivery, 8, 1 (2011) 127-140, DOI:10.1517/17425247.2011.539200.

42. Allis D.G., Helfrich B., Freitas Jr., R. A., and Merkle R. C. “Analysis of Diamondoid Mechanosynthesis Tooltip Pathologies Generated via a Distributed Computing Approach.” Journal of Computational and Theoretical Nanoscience, 8 (2011) 1139-1161, DOI:10.1166/jctn.2011.1792.

41. Allis D.G., Fairchild T.J., and Doyle R. “The Binding of Vitamin B12 to Transcobalamin(II); Structural Considerations for Bioconjugate Design – a Molecular Dynamics Study.” Molecular Biosystems, 6 (2010) 1611-1618. DOI:10.1039/c003476b.

40. Buchanan W.D., Allis D.G., and Ruhlandt-Senge S. “Synthesis and Stabilization – Advances in Organoalkaline Earth Metal Chemistry.” Chemical Communications, 46 (2010) 4449-4465. DOI:10.1039/C002600J.

39. Hudson M.R., Allis D.G., and Hudson B.S. “The Vibrational Spectrum of Parabanic Acid by Inelastic Neutron Scattering Spectroscopy and Simulation by Solid-State DFT.” Journal of Physical Chemistry A, 114(10) (2010) 3630-3641. DOI:10.1021/jp9114095.

38. Hakey P.M., Allis D.G., Hudson M.R., Ouellette W., and Korter T.M. “Terahertz Spectroscopic Investigation of S-(+)-Ketamine Hydrochloride and Vibrational Assignment by Density Functional Theory.” Journal of Physical Chemistry A, 114(12) (2010) 4364-4374. DOI:10.1021/jp910861m.

37. Hakey P.M., Hudson M.R., Allis D.G., Ouellette W., and Korter T.M. “Examination of Phencyclidine Hydrochloride via Cryogenic Terahertz Spectroscopy, Solid-State Density Functional Theory, and X-Ray Diffraction.” Journal of Physical Chemistry A, 113(46) (2009) 13013-13022. DOI:10.1021/jp907083u.

36. Hudson M.R., Allis D.G., Ouellette W., and Hudson B.S. “Low-Temperature X-ray Structure Determination and Inelastic Neutron Scattering Spectroscopic Investigation of L-Alanine Alaninium Nitrate, a Homologue of a Ferroelectric Material.” Physical Chemistry Chemical Physics, 11(41) (2009) 9474-9483. DOI:10.1039/B905070A.

35. Motley T.L., Allis D.G., and Korter T.M. “Investigation of Crystalline 2-Pyridone Using Terahertz Spectroscopy and Solid-State Density Functional Theory.” Chemical Physics Letters 478(4-6) (2009) 166-171. DOI:10.1016/j.cplett.2009.07.078.

34. Hudson M.R., Allis D.G., Ouellette W., Hakey P.M., and Hudson B.S. “The Low-Temperature X-ray Structure, Raman and Inelastic Neutron Scattering Vibrational Spectroscopic Investigation of the Non-centrosymmetric Amino Acid Salt Glycine Lithium Sulfate.” Journal of Molecular Structure, 934(1-3) (2009) 138-144. DOI:10.1016/j.molstruc.2009.06.033.

33. Hakey P.M., Allis D.G., Hudson M.R., Ouellette W., and Korter T.M. “An Investigation of (1R,2S)-(-)-Ephedrine Using Solid-State Density Functional Theory and Cryogenic Terahertz Spectroscopy.” ChemPhysChem 10(14) (2009) 2434-2444. DOI:10.1002/cphc.200900293.

32. Hudson M.R., Allis D.G., and Hudson B.S. “The Inelastic Neutron Scattering Spectrum Of Nicotinic Acid And Its Assignment By Solid-State Density Functional Theory.” Chemical Physics Letters, 473 (1-3) (2009) 81-87. DOI:10.1016/j.cplett.2009.03.052.

31. Hakey P.M., Allis D.G., Ouellette W., and Korter T.M. “The Cryogenic Terahertz Spectrum Of (+)-Methamphetamine Hydrochloride And Assignment Using Solid-State Density Functional Theory.” Journal of Physical Chemistry A, 113(17) (2009) 5119–5127. DOI:10.1021/jp810255e.

30. Hakey P.M., Allis D.G., Hudson M.R., and Korter T.M. “Density Functional Dependence In The Theoretical Analysis Of The Terahertz Spectrum Of The Illicit Drug MDMA (Ecstasy).” IEEE Sensors Journal, accepted.

29. Petrus A.K., Allis D.G., Smith R.P., Fairchild T.J., and Doyle R.P. “Exploring The Implications Of Vitamin B12 Conjugation To Insulin On Insulin Receptor Binding And Cellular Update.” ChemMedChem, 4(3) (2009) 421-426. DOI:10.1002/cmdc.200800346.

28. Rivera S., Allis D.G., and Hudson B.S. “Importance Of Vibrational Zero-Point Energy Contribution To The Relative Polymorph Energies Of Hydrogen-Bonded Species.” Crystal Growth and Design, 8(11) (2008) 3905–3907. DOI:10.1021/cg800524d.

27. Fedor A.M., Allis D.G., and Korter T.M. “The Terahertz Spectrum And Quantum Chemical Assignment Of 2,2’-Bithiophene In Cyclohexane.” Vibrational Spectroscopy, 49(2) (2009) 124-132. DOI:10.1016/j.vibspec.2008.06.001.

26. Allis D.G., Hakey P.M., and Korter T.M. “The Solid-State Terahertz Spectrum of MDMA (Ecstasy) – A Unique Test for Molecular Modeling Assignments.” Chemical Physics Letters, 463 (2008) 353-356. DOI:10.1016/j.cplett.2008.08.024.

25. O’Leary D.J., Allis D.G., Hudson B.S., James S., Morgera K.B., and Baldwin J.E. “Vicinal Deuterium Perturbations on Hydrogen NMR Chemical Shifts in Cyclohexanes.” Journal of the American Chemical Society, 130(41) (2008) 13659-13663. DOI:10.1021/ja802903a.

24. Allis D.G., Zeitler J.A., Taday P.F., and Korter T.M. “Theoretical Analysis of the Solid-State Terahertz Spectrum of the High Explosive RDX.” Chemical Physics Letters, 463 (2008) 84-89. DOI:10.1016/j.cplett.2008.08.014.

23. Armatas N.G., Allis D.G., Prosvirin A., Carnutu G., O’Connor C.J., Dunbar K., and Zubieta J. “Molybdophosphonate Clusters As Building Blocks In The Oxomolybdate-Organodiphosphonate/Cobalt(II)-Organoimine System: Structural Influences Of Secondary Metal Coordination Preferences And Diphosphonate Tether Lengths.” Inorganic Chemistry, 47 (2008) 3, 832 -854. DOI:10.1021/ic701573r.

22. Alexander J.S., Allis D.G., Teng W., and Ruhlandt-Senge K. “Alkali Metal Diphenylmethanides: Synthetic, Calculational and Structural Studies.” Chemistry – A European Journal, 13 (2007) 35, 9899-9911. DOI:10.1002/chem.200700763.

21. Allis D.G., Fedor A.M., Korter T.M., Bjarnason J.E., and Brown E.R. “Assignment Of The Lowest-Lying THz Absorption Signatures In Biotin And Lactose Monohydrate By Solid-State Density Functional Theory.” Chemical Physics Letters, 440 (2007) 203-209. DOI:10.1016/j.cplett.2007.04.032. Reprint in Journal of Intelligence Community Research and Development, 2007.

20. Freitas Jr. R.A., Allis D.G., and Merkle R. “Horizontal Ge-Substituted Polymantane-Based C2 Dimer Placement Tooltip Motifs for Diamond Mechanosynthesis.” Journal of Computational and Theoretical Nanoscience, 4 (2007) 433-442. DOI:10.1166/jctn.2007.004.

19. Allis D.G. and Korter T.M. “Development Of Computational Methodologies for the Prediction And Analysis of Solid-State Terahertz Spectra.” International Journal of High Speed Electronics and Systems, 17(2) (2007) 193-212. DOI:10.1142/S0129156407004436. Reprint in Journal of Intelligence Community Research and Development, 2007.

18. Teng W., Allis D.G., and Ruhlandt-Senge K. “Synthetic, structural and theoretical investigations of alkali metal germanium hydrides – contact molecules and separated ions.” Chemistry – A European Journal, 13(4) (2006) 1309-1319. DOI:10.1002/chem.200601073.

17. Allis D.G. “Understanding the Chemical Origins of Terahertz Spectra.” Journal of Intelligence Community Research and Development. Includes reprints of Pubs. 15 and 18.

16. Allis D.G. and Korter T.M. “Theoretical Analysis of the Terahertz Spectrum of the High Explosive PETN.” Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry, 7(11) (2006) 2398-408. DOI:10.1002/cphc.200600456.

15. Allis D.G., Prokhorova D.A., Fedor A.M., and Korter T.M. “First Principles Analysis of the Terahertz Spectrum of PETN.” Proceedings of SPIE-The International Society for Optical Engineering, 6212 (2006) (Terahertz for Military and Security Applications IV) 62120F/1-62120F/11. DOI:10.1117/12.665787.

14. James S., Maresca K.P., Allis D.G., Valliant J.F., Eckelman W., Babich J.W., and Zubieta J. “Extension Of The Single Amino Acid Chelate Concept (SAAC) To Bifunctional Biotin Analogues For Complexation Of The M(CO)3+1 Core (M = Tc And Re): Syntheses, Characterization, Biotinidase Stability And Avidin Binding.” Bioconjugate Chemistry, 17 (2006) 579-589. DOI:10.1021/bc050297w.

13. Allis D.G. and Hudson B.S. “The Inelastic Neutron Scattering Spectrum of Cs2[B12H12]: Reproduction of its Solid-State Vibrational Spectrum by Periodic DFT.” Journal of Physical Chemistry A, 110 (2006) 3744-3749. DOI:10.1021/jp055285m.

12. Allis D.G., Prokhorova D.A., and Korter T.M. “Solid-State Modeling of the Terahertz Spectrum of the High Explosive HMX.” Journal of Physical Chemistry A, 110 (2006) 1951-1959. DOI:10.1021/jp0554285.

11. Hudson B. S., Allis. D. G., Parker S. F., Ramirez-Cuesta, A. J., Hermanc, H., and Prinzbach, H. “Infrared, Raman and inelastic neutron scattering spectra of dodecahedrane: An Ih molecule in Th site symmetry.” Journal of Physical Chemistry A, 109 (2005) 3418 -3424. DOI:10.1021/jp0503213.

10. Allis D. G. and Drexler K. E. “Design and Analysis of a Molecular Tool for Carbon Transfer in Mechanosynthesis.” Journal of Computational and Theoretical Nanoscience, 2 (2005) 45-55. DOI:10.1166/jctn.2005.003.

9. Hudson B. S., Braden D. A., Allis D. G., Jenkins T., Baronov S., Middleton C., Withnall R., and Brown C. M. “The Crystalline Enol of 1,3-Cyclohexanedione and its Complex with Benzene: Vibrational Spectra, Simulation of Structure and Dynamics and Evidence for Cooperative Hydrogen Bonding.” Journal of Physical Chemistry A, 108 (2004) 7356-7363. DOI:10.1021/jp048613b.

8. Allis D.G., Kosmowski M.E., and Hudson B.S. “The Inelastic Neutron Scattering spectrum of H3B:NH3 and the Reproduction of Its Solid-State Features by Periodic DFT.” Journal of the American Chemical Society, 126(25) (2004) 7756-7757. DOI:10.1021/ja048215m.

7. Allis D.G., Burkholder E., and Zubieta J. “A New Octamolybdate: Observation of the theta-Isomer in [Fe(tpyprz)2]2[Mo8O26]3.7H2O. (tpyprz = tetra-2-pyridylpyrazine).” Polyhedron, 23(7) (2004) 1145-1152. DOI:10.1016/j.poly.2004.01.011.

6. Allis D.G., Prinzbach H., and Hudson B.S. “Inelastic Neutron Scattering Spectra of Pagodane: Experiment and DFT Calculations.” Chemical Physics Letters, 386 (2004) 356-363. DOI:10.1016/j.cplett.2004.01.076.

5. Allis D.G. and Hudson B.S. “Inelastic Neutron Scattering Spectra of NaBH4 and KBH4: Reproduction of Anion Mode Shifts via Periodic DFT.” Chemical Physics Letters, 385 (2004) 166-172 DOI:10.1016/j.cplett.2003.12.046.

4. Allis D.G., Rarig R.S., Burkholder E., and Zubieta J. “A Three-Dimensional Bimetallic Oxide Constructed from Octamolybdate Clusters and Copper-Ligand Cation Polymer Subunits. A Comment on the Stability of the Octamolybdate Isomers.” Journal of Molecular Structure, 688 (2004) 11-31. DOI:10.1016/j.molstruc.2003.08.027.

3. Alexander J.S., Allis D.G., Hudson B.S., and Ruhlandt-Senge K. “An Examination of Metal-Ligand Binding Modes in Rubidium Diphenylmethanide.” Journal of the American Chemical Society, 125(49) (2003) 15002-15003. DOI:10.1021/ja037201y.

2. Allis D.G. and Spencer J.T. “Polyhedral-Based Nonlinear Optical Materials. Part 2. Theoretical Investigation of Some New High Nonlinear Optical Response Compounds Involving Polyhedral Bridges with Charged Aromatic Donors and Acceptors.” Inorganic Chemistry, 40 (2001) 3373-3380. DOI:10.1021/ic0007761.

1. Allis D.G. and Spencer J.T. “Polyhedral-Based Nonlinear Optical Materials. Part 1. Theoretical Investigation of Some New High Nonlinear Optical Response Compounds Involving Carboranes and Charged Aromatic Donors and Acceptors.” Journal of Organometallic Chemistry, 614-615 (2000) 309-313. DOI:10.1016/S0022-328X(00)00589-1.

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