S. Vafaei, A. Wolosz, C. Ethridge, U. Schnupf, N. Hattori, T. Sugiura, and K. Manseki, “Elucidation of the Crystal Growth Characteristics of SnO2 Nanoaggregates Formed by Sequential Low-Temperature Sol-Gel Reaction and Freeze Drying”, Nanomaterials 2021, 11, 1738.
Alexander Wolosz, Dalton Thomas, Saeid Vafaei, Udo Schnupf, Kazuhiro Manseki, and Takashi Sugiura, “Low-Temperature Synthesis of SnO2 Semiconductor Nanoparticles: Factors Determining the Characteristics of Produced SnO2”, 5th-6th Thermal and Fluids Engineering Conference (TFEC), New Orleans, May 23-26th, TFEC-2021-36330, (2021).
Concetta Gendusa, Harshini Vasudevanallur, Branden Scherer, Saeid Vafaei, Udo Schnupf, Takashi Sugiura, and Kazuhiro Manseki, “SYNTHESIS OF ANISOTROPIC SNO2 NANOPARTICLES FOR SOLAR CELL APPLICATIONS”, 5th-6th Thermal and Fluids Engineering Conference (TFEC), New Orleans, May 23-26th, TFEC-2021-36330, (2021).
I. A. Jou, M. Caterino, U. Schnupf, R. Rizzo, P. Cescutti, and J.W. Brady, “Ramachandran conformational energy maps for disaccharide linkages found in Burkholderia multivorans biofilm polysaccharides,” Int. J. Bio. Macro. 2020, 143, 501-509.
V. Saeid, L. Splingaire, U. Schnupf, K. Hisae, D. Hasegawa, T. Sugiura, and K. Manseki, “Low-temperature”, Power Technology 2020, 368, 237-244.
Lucas Splingaire, Udo Schnupf, Kazuhiro Manseki, Takashi Sugiura, and Saeid Vafaei, “SOLUTION-BASED MODIFICATION OF CHARACTERISTICS OF TIO2 NANOPARTICLES USING DIMETHYLFORMAMIDE”, 5th Thermal and Fluids Engineering Conference (TFEC), New Orleans, April 5-8th, TFEC-2020-32013, (2020).
Catlin Ethridge, Lucas Splingaire, Holly Korte, Udo Schnupf, Kazuhiro Manseki, Takashi Sugiura, and Saeid Vafaei, “Growth Control of SnO2 Nanoparticles Using a Low-Temperature Solution Process”, 5th Thermal and Fluids Engineering Conference (TFEC), New Orleans, April 5-8th, TFEC-2020-33127, (2020).
Kazuhiro Manseki, Lucas Splingaire, Udo Schnupf, Takashi Sugiura, and Saeid Vafaei, “Current Advances in the Preparation of SnO2 Electron Transport Materials for Perovskite Solar Cells”, 5th Thermal and Fluids Engineering Conference (TFEC), New Orleans, April 5-8th, TFEC-2020-33235, (2020).
Lucas Splingaire, Holly Korte, Udo Schnupf, Kazuhiro Manseki, Takashi Sugiura, Saeid Vafaei, “PRODUCTION OF ANATASE TIO2 NANOCRYSTALS USING FREEZE DRY PROCESS”, 5th Thermal and Fluids Engineering Conference (TFEC), New Orleans, April 5-8th, TFEC-2020-31819, (2020).
Robert Svidron, Bryan Olefsky, Blen Teferi1, Udo Schnupf, Kazuhiro Manseki, Takashi Sugiura, and Saeid Vafaei, “Nanofluid Boiling and Sintering for Dye-Sensitized and Perovskite Solar Cell Application,” 5th Thermal and Fluids Engineering Conference (TFEC), New Orleans, April 5-8th, TFEC-2020-33117, (2020).
Blen Teferi, Udo Schnupf, Kazuhiro Manseki, Takashi Sugiura, and Saeid Vafaei, “Synthesis and Deposition of Rutile TiO2 for Dye-Sensitized Solar Cell Applications” International Mechanical Engineering Congress & Exposition IMECE, Salt Lake City UT, November 11-14th, IMECE2019-11035, (2019).
J. Rönnols, O. Engström, U. Schnupf, E. Säwén, J. W. Brady, and G. Widmalm, “Interresidual hydrogen bonding in carbohydrates unraveled by NMR spectroscopy and molecular dynamics simulations,” Chem. Bio. Chem. 2019, 20(19), 2519-2528.
Bradley Noreuil, Udo Schnupf, Kazuhiro Manseki, Takashi Sugiura, and Saeid Vafaei, “LOW-TEMPERATURE SYNTHESIS OF RUTILE TiO2 PARTICLES WITH PARTICLES WITH DIFFERENT CHARACTERISTICS FOR DYE-SENSITIZED SOLAR CELL APPLICATIONS”, 4th Thermal and Fluids Engineering Conference (TFEC), Las Vegas, April 14-17th, TFEC-2019-27683, (2019).
K. H. Lee, U. Schnupf, B.G. Sumpter, and S. Irle, “Performance of Density-Functional Tight-Binding in Comparison to Ab Initio and First-Principles Methods for Isomer Geometries and Energies of Glucose Epimers in Vacuo and Solution,” ACS Omega 2018, 3.
Arifin, D. Yokogawa, U. Schnupf, and S. Irle, “Statistical Mechanics Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preference,” J. Phys. Chem. B. 2018, 122, 290-296.
U. Schnupf, and J. W. Brady, “Water Structuring above solutes with planar hydrophobic surfaces,” Phys. Chem. Chem. Phys. 2017, 19, 11851-11863.
H. Miyamoto, U. Schnupf, M. Crowley, and J. W. Brady, “Comparison of the simulations of cellulosic crystals with three carbohydrate force fields,” Carbohyd. Res.2016, 422, 17-23.
H. Miyamoto, U. Schnupf, K. Ueda, and C. Yamane, “Dissolution mechanism of cellulose in a solution of aqueous sodium hydroxide revealed by molecular dynamics simulations,” Nord. Pulp. Pap. Res. J. 2015, 30, 67-77.
N. Price, F. Momany, U. Schnupf, and T. Naumann, “Structure and disulfide bonding pattern of the herein-like peptide domains from plant class IV chitinase,” Physiol. Mol. Plant P. 2015, 89, 25-30.
H. Miyamoto, U. Schnupf, and J. Brady, “Water Structuring over the surface of Cellulose,” J. Arg. Food Chem. 2014, 62, 11017-11023.
F.A. Momany and U. Schnupf, “DFT optimization and DFT-MD studies of glucose, ten explicit water molecules enclosed by an implicit solvent, COSMO,” Comput. Theor. Chem. 2014, 1029, 57-67.
U. Schnupf and F.A. Momany, “COSMO-DFTr Study of Cellulose Fragments: Structural Features, Relative Energy, and Hydration Energies,” Comput. Theor. Chem. 2012, 999, 138-151.
L. Tavagnacco, O. Engström, U. Schnupf, M.L. Saboungi, M. Himmel, G. Widmalm, A. Cesàro, J.W. Brady, “Caffeine and Sugars Interact in Aqueous Solutions: A Simulation and NMR Study,” J. Phys. Chem. B 2012, 116, 11701-11711.
U. Schnupf and F.A. Momany, “DFT Energy Optimization of a Large Carbohydrate: Cyclomalto-hexaicosaose (CA-26)”, J. Phys. Chem. B (invited paper Harold Scheraga Festschrift) 2012, 116, 6618-6627.
F.A. Momany and U. Schnupf, “DFTr Studies of Five and Six Residue Cyclic-b(1-4) Cellulosic Molecules”, Biopolymers 2012, 97, 568-576.
J.W. Brady, L. Tavagnacco, L. Ehrlich, M. Chen, U. Schnupf, M.E. Himmel, M.L. Saboungi, A. Cesaro, “Weakly-hydrated surfaces and the binding interactions of small biological solutes.”, Eur. J. Biochem. 2012, 41, 369-377.
L. Tavagnacco, P.E. Mason, U. Schnupf, F. Pitici, L. Zhong, M.E. Himmel, M. Crowley, A. Cesaro, J.W. Brady, “Sugar-binding sites on the surface of the carbohydrate-binding module of CBH I from Trichoderma reesei .”, Carbohyd. Res. 2011, 341, 839-846.
F.A. Momany and U. Schnupf, “DFTMD Studies of b-cellobiose: Conformational Preference using Implicit Solvent.” Carbohyd. Res. 2011, 346, 619-630.
L. Tavagnacco, U. Schnupf, P.E. Mason, A. Cesàro, J.W. Brady, “Molecular Dynamics Simulation Studies of Caffeine Aggregation in Aqueous Solution,” J. Phys. Chem. B 2011, 115, 10957-10966.
U. Schnupf and F.A. Momany, “Rapidly calculated DFT relaxed iso-potential f/y maps: b-cellobiose,” Cellulose 2011, 18, 859-887.
R.J. Bartelt, B.W. Zilkowski, A.A. Cosse, K. Vermillion, U. Schnupf, F. Momany, “New Male-specific Sesquiterpenes from Phyllotreata Flea Beetles,” J. Nat. Prod. 2011, 74, 585-595.
F.A. Momany, J.L. Willett, U. Schnupf, “DFT molecular dynamics (DFTMD) simulations of carbohydrates: COSMO solvated a-maltose.” J. Mol. Struc. Theochem. 2010, 953, 61-82 (2010).
J. Wohlert, U. Schnupf, J. W. Brady, “Free Energy Surfaces for the Interaction of Glucose with Planar Aromatic Groups in Aqueous Solution,” J. Chem. Phys. 2010, 133, 155103/9.
U. Schnupf, J.L. Willett, F.A. Momany, “DFTMD Studies of Glucose and Epimers: Anomeric ratios Rotamer Populations, and Hydration Energies” Carbohyd. Res. 2010, 345, 503-511.
U. Schnupf, J.L. Willett, F.A. Momany, “27ps DFT molecular dynamics simulation of α-maltose: A reduced basis set study”, J. Comp. Chem. 2010, 31, 2087-2097.
F.A. Momany, J.L. Willett, U. Schnupf, “Molecular dynamics simulations of a cyclic DP-240 amylose fragment in a periodic cell: glass transition temperature and water diffusion”. Carbohyd. Polym. 2009, 78, 978-986.
W.B. Bosma, U. Schnupf, J.L. Willett, F.A. Momany, “Density Functional study of the infrared spectrum of glucose and glucose monohydrates in the OH stretch region.” J. Mol. Struc. Theochem. 2009, 905, 59-69.
U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “DFT conformations and energies of amylase fragments at atomic resolution part 1: syn forms of alpha-maltotetraose”, Carbohyd. Res. 2009, 344, 362-373.
U. Schnupf, J.L. Willett, F.A. Momany, “DFT conformations and energies of amylase fragments at atomic resolution part 2: “band-flip” and “kink” forms of alpha-maltotetraose,” Carbohyd. Res. 2009, 344, 374-383.
J. Han, M.C. Heaven, U. Schnupf, “Spectroscopy, dissociation dynamics and potential energy surfaces for CN(A)-Ar,” J. Chem. Phys. 2008, 128, 224309.
J. Han, M.C. Heaven, U. Schnupf, M.H. Alexander, “Experimental and theoretical studies of the CN-Ar van der Waals complex,” J. Chem. Phys. 2008, 128, 104308/12.
U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “DFT conformational studies of a -maltotriose,” J. Comput. Chem. 2008, 29, 1103-1112.
U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “DFT studies of the disaccharide, a-maltose: Relaxed isopotential maps,” Carbohyd. Res. 2007, 342, 2270-2285.
F.A. Momany, J.L. Willett, W.B. Bosma, U. Schnupf, “DFT Study of a-Maltose: Influence of Hydroxyl Orientations on the Glycosidic Bond,” Struct. Chem. 2007, 18, 611-632.
U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “DFT study of a- and b-D-allopyranose at the B3LYP/6-311++G** level of theory”, Carbohyd. Res. 2007, 342, 196-216.
F.A. Momany, M.Appell, J.L.Willett, U.Schnupf, W.B. Bosma, “DFT study of a- and b-D-galactopyranose at the B3LYP/6-311++G** level of theory”, Carbohyd. Res. 2006, 341, 525-537.
G. Kerenskaya, U. Schnupf, W.H. Basinger, M.C. Heaven, “Spectroscopic and theoretical characterization of the A2D-X2P transition of CH-Ne”, J. Chem. Phys. 2005, 123, 054304/1-13.
G. Kerenskaya, U. Schnupf; Heaven, M.C.; A. van der Avoird, G. C. Groenenboom, “Experimental and theoretical investigation of the A3P-X3S- transition of NH/D-Ne”, Phys. Chem. Chem. Phys. 2005, 7, 846-854.
G. Kerenskaya, U. Schnupf, and M.C. Heaven, “Bond state spectroscopy of NH-He,” J. Chem. Phys. 2004, 121, 7549-7552.
G. Kerenskaya, M.C. Heaven, and U. Schnupf, “Experimental and theoretical investigations of the c1P – a1D bands of NH/D-Ne,” J. Chem. Phys. 2003, 119, 8424-8436.
U. Schnupf, Thesis: “Ab initio study of triatomic open shell van der Waals complexes (helium, neon, krypton, argon),” in Emory Univ., Atlanta, GA, USA. (1995). p. 454 pp.
W.H. Basinger, U. Schnupf, M.C. Heaven, “Electronic Spectroscopy and Dynamics of the CH/D-Ne Van der Waals Complex,” Faraday Discuss. 1994, 97, 351-364.
J.M. Bowman, U. Schnupf, B. Gazdy, J. Bentley, T.J. Lee, C.E. Dateo in “Fitting Molecular Potential Energy Surfaces,” Edited by M.M. Law, J.M.Hutson and A.Ernesti, Collaborative Computational Project on Heavy Particle Dynamics, Warrington UK (1993).
U. Schnupf, J.M. Bowman, M.C. Heaven, “Vibrational calculations and potential determination for ArOH*(v=0,1) and ArOD*(v=0,1)”, Chem. Phys. Lett. 1992, 189, 487-494.
R. Jaquet and U. Schnupf, “The S-matrix version of the Hulthen-Kohn variational principle for quantum scattering: comparison between conventional and finite element basis sets,” Chem. Phys. 1992, 165, 287- 295.
U. Schnupf, A. Cesaro, and J.W. Brady, “Molecular Dynamics Study of the Structural Behavior of TBA-15 in the presence of monovalent ions”, Abstracts of Papers, 263rd ACS National Meeting, San Diego, CA, United States, March 2-24, 2022.
T. Spatafore and U. Schnupf, “Computational study of trehalose: Structure, energetics, and development of highly accurate potential energy maps using density-functional tight-binding,” Abstract of Papers, 55th Midwest Regional Meeting of the American Chemical Society, Springfield, MO, October 20-22 (2021).
U. Schnupf, A. Cesaro, and J.W. Brady, “Molecular Dynamics Study of the Structural and Hydration Behavior of TBA-15”, Abstracts of Papers, 262nd ACS National Meeting, Atlanta, GA, United States, August 22-26, 2021.
U. Schnupf, M. Caterino and J.W. Brady, “Molecular Dynamics Study on the Stability of G-quadruplexes in the presents of Incorporated Mono-Valent Metal Ions and Small Drug Molecules,” Abstracts of Papers, 258th ACS National Meeting, San Diego, CA, United States, August 25-29, 2019.
A. Vice, J. Schuely, C. Sciortion, and U. Schnupf, “Computational study of monosaccharides: Comparing structural and energetic features of D- and L- sugars,” Abstract of Papers, 53rd Midwest Regional Meeting of the American Chemical Society, Ames, IA, October 21-23 (2018).
M. Vazquez and U. Schnupf, “DFTB study of Cyclodextrins in aqueous solution,” Abstract of Papers, 53rd Midwest Regional Meeting of the American Chemical Society, Ames, IA, October 21-23 (2018).
M. Vazquez and U. Schnupf, “Comprehensive study of the intramolecular interactions of unmethylated and methylated cyclodextrins using tight binding density functional theory and implicit solvent methods,” Abstracts of Papers, 255th ACS National Meeting, New Orleans, LA, United States, March 18-22, 2018.
K. Lee, S. Irle, and U. Schnupf, “Theoretical Investigations of Simple Carbohydrates by Density-Functional Tight Binding: A comparative analysis to density functional theory,” Abstracts of Papers, 255th ACS National Meeting, New Orleans, LA, United States, March 18-22, 2018.
U. Schnupf and J.W. Brady, “Water Structuring Above Planar Hydrophobic Surfaces,” Abstracts of Papers, 253rd ACS National Meeting, San Francisco, CA, United States, April 2-6, 2017.
F.A. Momany and U. Schnupf, “Conformational studies of Cellulose Fragments by DFT,” Abstract of Papers,40th Great Lakes Regional Meeting of the ACS, La Crosse, WI, United States, June 5-8 (2013).
F.A. Momany and U. Schnupf, “DFT molecular simulations of solvated glucose dimers: Explicit vs. implicit water.” Abstract of Papers, 244th ACS National Meeting & Exposition, Philadelphia, PA, United States, August 19-23, (2012).
J.W. Brady, J. Matthews, J. Wohlert, M. Bergenstrale, U. Schnupf, M. Crowley, Y. Bomble, M. Himmel, M. Chen, H. Miyamoto, “Cellulose Structure and Hydrophobicity,” Abstract of Papers, 243rd ACS National Meeting, San Diego, CA, March 25-29 (2012).
F.A. Momany and U. Schnupf, “DFT studies of the hydrate carbohydrate, glucose: Optimization and DFTMD simulations of ten explicit waters superimposed with an implicit salvation method, COSMO.”, 42nd Central Regional Meeting of the ACS, Indianapolis, IN, June 8-10 (2011).
F.A. Momany and U. Schnupf, “27ps DFTMD Simulations on Maltose Using a Reduced Basis Set.”, 44th Midwest Regional Meeting of the ACS, Iowa City, IA, October 21-24 (2009).
U. Schnupf and F.A. Momany, “Why use DFT methods in the study of carbohydrates?”. 38th ACS Great Lakes Regional Meeting, Chicago, IL, May 13-16 (2009).
F.A. Momany and U. Schnupf, “What have we learned from modeling carbohydrates using cutting edge (DFT) computational tools?” 38th ACS Great Lakes Regional Meeting, Chicago, IL, May 13-16 (2009).
U. Schnupf, J.L. Willett, F.A. Momany, “DFT studies of the conformation and relative energies of alpha-maltotetraose (DP-4): An amylase fragment at atomic resolution”. Abstracts of Papers, 236th ACS National Meeting, Philadelphia, PA, United States, August 17-21 (2008).
F.A. Momany, U. Schnupf, J.L. Willett, “Constant energy DFT molecular dynamics simulations of solvated carbohydrates at the B3LYP/6-31+G* level of theory”. Abstracts of Papers, Central Regional Meeting of the ACS (CERMACS), Columbus, OH, June 10-14 (2008).
U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “A new era of carbohydrate modeling using cutting edge DFT methods,” Abstracts of Papers, 235th ACS National Meeting, New Orleans, LA, United States, April 6-10, 2008.
U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “DFT Solvation studies of carbohydrates: Implicit and explicit solvation,” Abstracts of Papers, 235th ACS National Meeting, New Orleans, LA, United States, April 6-10, 2008.
U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “Ab initio modeling of carbohydrates: On the proper selection of computational methods and basis sets,” Abstracts of Papers, 235th ACS National Meeting, New Orleans, LA, United States, April 6-10, 2008.
U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “DFT studies of DP-3 amylose fragments”, Abstracts of Papers, 234th ACS National Meeting, Boston, MA, United States, August 19-23, 2007.
W.B. Bosma, U. Schnupf, J.L. Willett, F.A. Momany, “IR Spectra by DFT for glucose and its epimers: A comparison between vacuum and solvated spectra,” Abstracts of Papers, 234th ACS National Meeting, Boston, MA, United States, August 19-23, 2007.
F.A. Momany, U. Schnupf, J.L. Willett, W.B. Bosma, “DFT studies of hydrated carbohydrates: DFT molecular dynamics simulations at the B3LYP/6-31+G* level of theory”, Abstracts of Papers, 234th ACS National Meeting, Boston, MA, United States, August 19-23, 2007.
F.A. Momany, J.L. Willett, W.B. Bosma, U. Schnupf, “DFT optimization studies of a-Maltose: Iso-energetic and internal coordinate contour maps upon rotation about the glycosidic bonds,” Abstracts of Papers, 233rd ACS National Meeting, Chicago, IL, United States, March 25-29, 2007.
W.B. Bosma, U. Schnupf, J.L. Willett, F.A. Momany, “Analysis of OH stretch frequencies in glucose and glucose monohydrates calculated by DFT: Rotomer and water placement effects on the calculated spectrum,” Abstracts of Papers, 233rd ACS National Meeting, Chicago, IL, United States, March 25-29, 2007.
U. Schnupf, F.A. Momany, J.L. Willett, W.B. Bosma, “DFT solvation studies of carbohydrates: The effect of different hydration models on the internal coordinates and a/b anomeric ratios of epimers of glucose,” Abstracts of Papers, 233rd ACS National Meeting, Chicago, IL, United States, March 25-29, 2007.
U. Schnupf, F.A. Momany, J.L. Willett, W.B. Bosma, “DFT studies of DP-4 amylose fragments: Comparison with the disaccharide maltose,” Abstracts of Papers, 232nd ACS National Meeting, San Francisco, CA, United States, Sept. 10-14, 2006.
W.B. Bosma, U. Schnupf, J.L. Willett, F.A. Momany, “Computer modeling of b-cellobiose in a solvent environment: DFT calculations using implicit and explicit solvent models,” Abstracts of Papers, 231st ACS National Meeting, Atlanta, GA, United States, March 26-30, 2006.
U. Schnupf, J.L. Willett, F.A. Momany, “Solvation studies by DFT of Carbohydrates: a/b-anomeric ratios of epimers of glucose using a continuum-solvation model (COSMO),” Abstracts of Papers, 231st ACS National Meeting, Atlanta, GA, United States, March 26-30, 2006.
U. Schnupf, G. Kerenskaya, and M.C.Heaven, “Theoretical Studies of the Ground and Excited State of the He-NH and Ne-NH Van der Waals Complex,” 36th ACS Great Lakes Regional Meeting, Peoria, IL, October 17-20, 2004.
G. Kerenskaya, U. Schnupf and M.C.Heaven, “Experimental and theoretical investigations of the A3P – X2S bands of NH/D-Ne,” Book of Abstracts, 55th Southeast Regional Meeting of the American Chemical Society, Atlanta, GA, November 16-19, 2003.
U. Schnupf, and M.C. Heaven, “Potential Energy Surfaces and Vibrational Eigenstate Calculations for the c1P, a1D, A3P and X3S- States of NH-Ne,” Book of Abstracts, 57th International Symposium on Molecular Spectroscopy, Columbus, OH, June 17-21, 2002.
U. Schnupf, M.C. Heaven, “New Ab Initio potential energy surface for the Van der Waals complex: H2+CN(A),” Book of Abstracts, 222nd ACS National Meeting, Chicago, IL, August 26-30, 2001.
U. Schnupf, K. Morokuma, M.C. Heaven, “Diatom-Diatom Potential Energy Surface for the Interaction between CN (A 2P) and H2,” Book of Abstracts, 56th International Symposium on Molecular Spectroscopy, Columbus, OH, June 11-15, 2001.
R. Kim and U. Schnupf, “Is it possible to observe the OH+He Van der Waals Complex experimentally?” Abstract Publication, Alabama Academy of Science, Auburn, AL, March 2001.
U. Schnupf, “Ab Initio Potential Energy Surface for the Reaction between H2 and CN,” Abstract Publication, Alabama Academy of Science, Auburn, AL, March 2001.
U. Schnupf, E. Friedman-Hill, and J.L. Durant, “Distributed quantum chemistry calculations via Web-GUI,” Book of Abstracts, 212th ACS National Meeting, Orlando, FL, August 25-29, 1996.
A.C Gentile, D.A. Evensky, J. Chang, U. Schnupf, N.Brown, J. Durant, “Quantum Monte Carlo evaluation of chemical reaction rate coefficients,” Book of Abstracts, 211th ACS National Meeting, New Orleans, LA, March 24-28, 1996.
“General Chemistry I: Laboratory Manual,” Department of Chemistry, Troy University, U. Schnupf (Author&Editor), 1st Edition, Spring 2001.
“General Chemistry II: Laboratory Manual,” Department of Chemistry, Troy University, U. Schnupf (Author&Editor), 1st Edition, Fall 2001.
“Laboratory Manual: General Chemistry,” Department of Chemistry, Troy University, U. Schnupf (Editor) McGraw Hill College Custom Series, 1997.
53. U. Schnupf, A. Cesaro, and J.W. Brady, “Molecular Dynamics Study of the Structural Behavior of TBA-15 in the presence of monovalent ions”, Abstracts of Papers, 263rd ACS National Meeting, San Diego, CA, United States, March 2-24, 2022.
52. U. Schnupf, A. Cesaro, and J.W. Brady, “Molecular Dynamics Study of the Structural and Hydration Behavior of TBA-15”, 262nd ACS National Meeting, Atlanta, GA, United States, August 22-26, 2021.
51. U. Schnupf, “Green Chemistry Makes the World a Better Place to Life,” Osher Lifelong Learning Institute (OLLI) at Bradley University, four-part lecture series, October 2019.
50. U. Schnupf, “Molecular Dynamics Study on the Stability of G-quadruplexes,” Heartland Section, Symposium, Bloomington, IL, October 25th, 2019.
49. U. Schnupf, M. Caterino and J.W. Brady, “Molecular Dynamics Study on the Stability of G-quadruplexes in the presents of Incorporated Mono-Valent Metal Ions and Small Drug Molecules,” 258th ACS National Meeting, San Diego, CA, United States, August 25-29, 2019.
48. M. Vazquez and U. Schnupf, “Comprehensive study of the intramolecular interactions of unmethylated and methylated cyclodextrins using tight binding density functional theory and implicit solvent methods,” Abstracts of Papers, 255th ACS National Meeting, New Orleans, LA, United States, March 18-22, 2018.
47. U. Schnupf and J.W. Brady, “Water Structuring Above Planar Hydrophobic Surfaces,” 253rd ACS National Meeting, San Francisco, CA, United States, April 2-6, 2017.
46. U. Schnupf, “The Complexity of Sugars: How Big is that Conformational Space?” WPI-ITbM International Mini-Workshop “Approximate DFT Methods for Extended Systems,” Nagoya University, Nagoya, Japan, June 2016.
45. U. Schnupf, “Water Structuring Above Planar Hydrophobic Surfaces,” Yokohama National University, Yokohama, Japan, June 2016.
44. U. Schnupf, “Water Structuring Above Planar Hydrophobic Surfaces,” WPI-ITbM Nagoya University, Nagoya, Japan, June 2016.
43. U. Schnupf, “Understanding the Energetics and Structural Features of Cellulose in Solution: A DFT and DFT-MD study of implicit and explicit solvated Cellulose Fragments,” Kyoto University, Kyoto, Japan, November 2013.
42. U. Schnupf, “Understanding the Energetics and Structural Features of Cellulose in Solution: A DFT and DFT-MD study of implicit and explicit solvated Cellulose Fragments,” Tokyo University, Tokyo, Japan, November 2013.
41. U. Schnupf, “DFT-MD Studies of Amylose Dimers: Amylopectin Initiation and Importance of Dispersion,” Yokohama National University, Yokohama, Japan, October 2013.
40. U. Schnupf, “COSMO-DFT Study of Carbohydrate Fragments: Structural Features, Relative Energy, and Hydration Energies,” Tokushima University, Tokushima, Japan, October 2013.
39. U. Schnupf, “COSMO-DFT Study of Carbohydrate Fragments: Structural Features, Relative Energy, and Hydration Energies,” Nagoya University, Nagoya, Japan, March 2013.
38. U. Schnupf, “COSMO-DFT Study of Carbohydrate Fragments: Structural Features, Relative Energy, and Hydration Energies,” Yokohama National University, Yokohama, Japan, March 2013.
37. U. Schnupf, “COSMO-DFT Study of Cellulose Fragments: Structural Features, Relative Energy, and Hydration Energies,” Yokohama National University, Yokohama, Japan, March 2013.
26. U. Schnupf, “PHI/PSI Free Energy Maps with AMBER and GROMACS,” Yokohama National University, Yokohama, Japan, March 2013.
35. U. Schnupf, “Family 61: Preliminary Investigation”, NREL, Golden, CO, June 24th, 2011.
34. U. Schnupf, “Modeling of Carbohydrates using cutting edge DFT methods.” ERDC, Vicksburg, MS, United States, August 7th (2009).
33. U. Schnupf and F.A. Momany, “Why use DFT methods in the study of carbohydrates?”. 38th ACS Great Lakes Regional Meeting, Chicago, IL, May 13-16, 2009.
32. U. Schnupf, J.L. Willett, F.A. Momany, “DFT Solvation Studies of Carbohydrates: Solvation effects in alpha-linked carbohydrates.” 236th ACS National Meeting, Philadelphia, PA, United States, August 17-21, 2008.
31. U. Schnupf, J.L. Willett, F.A. Momany, “DFT studies of the conformation and relative energies of alpha-maltotetraose (DP-4): An amylase fragment at atomic resolution”. 236th ACS National Meeting, Philadelphia, PA, United States, August 17-21, 2008.
30. U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “How to select basis sets and computational methods for carbohydrate modeling.” 40th Midwest Theoretical Conference, Ann Arbor, MI, June 26-28, 2008.
29. U. Schnupf, “Modeling of Carbohydrates using cutting edge DFT methods.” Emory University, Atlanta, GA, United States, May 5th (2008).
28. U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “A new era of carbohydrate modeling using cutting edge DFT methods,” 235th ACS National Meeting, New Orleans, LA, United States, April 6-10, 2008.
27. U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “DFT Solvation studies of carbohydrates: Implicit and explicit solvation,” 235th ACS National Meeting, New Orleans, LA, United States, April 6-10, 2008.
26. U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “Ab initio modeling of carbohydrates: On the proper selection of computational methods and basis sets,” 235th ACS National Meeting, New Orleans, LA, United States, April 6-10, 2008.
25. U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “DFT studies of DP-3 amylose fragments”, 234th ACS National Meeting, Boston, MA, United States, August 19-23, 2007.
24. U. Schnupf, J.L. Willett, W.B. Bosma, F.A. Momany, “DFT solvation studies of carbohydrates: Determination of accurate alpha/beta-anomeric rations.” 39th Midwest Theoretical Conference, Bloomington, June 28-30, 2007.
U. Schnupf, “DFT Solvation Studies of Carbohydrates: How to determine accurate a/b-anomeric ratios?” University of Memphis, Memphis, Tennessee, April 9, 2007.
23. U. Schnupf, F.A. Momany, J.L. Willett, W.B. Bosma, “DFT solvation studies of carbohydrates: The effect of different hydration models on the internal coordinates and a/b anomeric ratios of epimers of glucose,” 233rd ACS National Meeting, Chicago, IL, United States, March 25-29, 2007.
22. U. Schnupf, F.A. Momany, J.L. Willett, W.B. Bosma, “DFT studies of DP-4 amylose fragments: Comparison with the disaccharide maltose”, 232nd ACS National Meeting, San Francisco, CA, United States, Sept. 10-14, 2006.
21. U. Schnupf, J.L. Willett, F.A. Momany, “DFT study of Carbohydrates: A comparison between the epimers of glucose,” 38th Midwest Theoretical Conference, Ohio State University, Columbus Ohio, June 15-17, 2006.
20. U. Schnupf, J.L. Willett, F.A. Momany, “Solvation studies by DFT of Carbohydrates: a/b-anomeric ratios of epimers of glucose using a continuum-solvation model (COSMO),” 231st ACS National Meeting, Atlanta, GA, United States, March 26-30, 2006.
19. U. Schnupf, G. Kerenskaya, and M.C.Heaven, “Theoretical Studies of the Ground and Excited State of the He-NH and Ne-NH Van der Waals Complex,” 36th ACS Great Lakes Regional Meeting, Peoria, IL, October 17-20, 2004.
18. U. Schnupf, “Ne+NH Potential Energy Surface,” Bradley University, Peoria, IL, December 2003.
17. U. Schnupf, and M.C. Heaven, “Potential Energy Surfaces and Vibrational Eigenstate Calculations for the c1P, a1D, A3P and X3S- the States of NH-Ne,” 57th International Symposium on Molecular Spectroscopy, Columbus, OH, June 17-21, 2002.
16. U. Schnupf, “New Potential Energy Surfaces for NH interacting with Ne,” Alabama Academy of Science, March 2002.
15. U. Schnupf, M.C. Heaven, “New Ab Initio potential energy surface for the Van der Waals complex: H2+CN(A)”, 222nd ACS National Meeting, Chicago, IL, August 26-30, 2001.
14. U. Schnupf, K. Morokuma, M.C. Heaven, “Diatom-Diatom Potential Energy Surface for the Interaction between CN (A2P) and H2,” 56th International Symposium on Molecular Spectroscopy, Columbus, OH, June 11-15, 2001.
13. R. Kim, U. Schnupf, “Is it possible to observe the OH+He Van der Waals Complex experimentally?” Alabama Academy of Science, Auburn, AL, March 2001.
12. R. Kim and U. Schnupf, “Potential Energy Surface and Eigenvalue Calculations for OH + He,” Troy Research Symposium, Troy, AL, April 2001.
11. U. Schnupf, “Ab Initio Potential Energy Surface for the Reaction between H2 and CN,” Alabama Academy of Science, Auburn, AL, March 2001.
10. U. Schnupf, “Ne+NH Potential Energy Surface,” Emerson Center for Scientific Computation, Atlanta, GA, July 2001.
U. Schnupf, “H2+CN Potential Energy Surface: A never-ending Story,” Emerson Center for Scientific Computation, Atlanta, GA, June 2001.
9. U. Schnupf, “Introduction to Chromatography,” Alabama Science in Motion Teachers Summer Workshop at Troy University, Troy, AL, June 2000.
8. U. Schnupf, K. Morokuma, M.C. Heaven, “Vibrational Averaged Potential Energy Surfaces for CH (X2S+, A2D, B2S-, C2S+) + Ne (1S),” LSU Baton Rouge, LA, March 2000.
R. Sykora and U. Schnupf, “Ab Initio Calculations on Diatomic Molecules: A Comparison of Standard Ab Initio Methods to DFT,” Troy Research Symposium, Troy, AL, May 1999.
7. U. Schnupf, K. Morokuma, D. Musaev, M.C. Heaven, “Potential energy surfaces for OH (X2P, A2S+) + rare gas open shell van der Waals complexes: How well can Ab Initio theory predict them?,” 49th International Symposium on Molecular Spectroscopy, June 17 - 22, 1994.
6. U. Schnupf, K. Morokuma, D. Musaev, M.C.Heaven, “Ab initio calculation of the CH(X 2P, A2D, B2S-, C2S+) + Ne (1S) potential energy surfaces.,” 49th International Symposium on Molecular Spectroscopy, June 17 - 22, 1994.
5. U. Schnupf, D. Musaev, K. Morokuma, M.C. Heaven, “Ab Initio Calculations of the CH (X2P, A2D, B2S-, C2S+) + Ne (1S) Potential Energy Surfaces.,” 23rd Southeastern Theoretical Chemistry Association Conference, Nashville, TN, May 20 - 21, 1994.
4. U. Schnupf, W. Basinger, M.C. Heaven, “Spectroscopy of CH (B2S-) + Ne.,” 48th International Symposium on Molecular Spectroscopy, June 16 - 20, 1993.
3. U. Schnupf, J.M. Bowman, M.C. Heaven, “Development of Global Three-Dimensional Potentials for ArOH/D (A2S+) and KrOH/D (A2S+): Fitting and Assigning Experimental Data.,” 47th International Symposium on Molecular Spectroscopy, June 15 - 19, 1992.
2. U. Schnupf, J.M. Bowman, M.C. Heaven, “Development of a Three-Dimensional Potential Energy Surface for the A State of OH/D-Ar.,” 20th Informal Conference on Photochemistry, Atlanta, GA, April 26 - May 1, 1992.
1. U. Schnupf, J.M. Bowman, “Vibrational Calculations and Potential Determination for ArOH* (n =0,1) and ArOD* (n=0,1),” 20th Southeastern Theoretical Chemistry Association Conference, Clemson, NC, May 16 - 18, 1991
29. T. Spatafore, A. Maguire, and U. Schnupf “Computational Analysis of Molecular Dynamics Simulations of Trehalose in Varying Explicit Water Models” Bradley University Student Research Exposition, Peoria IL, April 2022.
28. T. Spatafore, A. Maguire, A. Lattyak, I. Rios, and U. Schnupf “Computational Study of Trehalose: Investigation of Energetics using DFTB” Bradley University Student Research Exposition, Peoria IL, April 2022.
27. O. Baha, R. Mats, and U. Schnupf “Structural Investigation of Sugar Oligomers” Bradley University Student Research Exposition, Peoria IL, April 2022.
26. T. Spatafore and U. Schnupf, “Computational study of trehalose: Structure, energetics, and development of highly accurate potential energy maps using density-functional tight-binding,” Abstract of Papers, 55th Midwest Regional Meeting of the American Chemical Society, Springfield, MO, October 20-22 (2021).
25. Teferi, B.; Schnupf, U.; Manseki, K.; Sugiura, T.; Vafaei, S. “Synthesis and Deposition of Rutile TiO2 for Dye-Sensitized Solar Cell Applications” International Mechanical Engineering Congress & Exposition IMECE, Salt Lake City UT, November 11-14th, IMECE2019-11035, (2019).
24. Splingaire, L. “SOLUTION-BASED MODIFICATION OF CHARACTERISTICS OF TiO2 NANOPARTICLES USING DIMETHYLFORMAMIDE”, invited talk ME101, Bradley University, November 6th, 2019.
23. Teferi, B. “Synthesis and Characterization of Rutile Ti nanoparticles for Solar Cell Applications,” invited talk ME101, Bradley University, November 6th, 2019.
22. Schuley, J.; Sciortino, C.; Schnupf U. “The Viability of DFTB vs. DFT For Producing Accurate Cyclodextrin Simulations” ACS Heartland Section, Symposium, Bloomington IL, October 25th, 2019.
21. Vice, A.; Schnupf, U. “A Computational Study of Metallic Organic Frameworks Used for Water Purification,” ACS Heartland Section, Symposium, Bloomington, IL, October 25th, 2019.
20. Teferi, B.; Schnupf, U.; Vafaei, S. “Investigation of electron transport property of semiconductor nanoparticles for solar cell Applications,” 2019 LSMRCE Conference in Indianapolis, Indiana, October 25th to 27th. The Louis Stokes Midwest Regional Center of Excellence (LSMRCE) for Broadening Participation in STEM is a partnership of Chicago State University (CSU) and Indiana University-Purdue University Indianapolis (IUPUI).
19. Schuley, J; Sciortino, C.; Schnupf U. “The Viability of DFTB vs. DFT For Producing Accurate Cyclodextrin Simulations,” Bradley University Summer Undergraduate Research and Artistry Fellowship Program Colloquium, Peoria IL, September 2019.
18. Vice, A.; Schnupf, U. “A Computational Study of Metallic Organic Frameworks Used for Water Purification,” Bradley University Summer Undergraduate Research and Artistry Fellowship Program Colloquium, Peoria, IL, September 2019.
17. Schuely, J.; Sciortino, C.; Schnupf, U. “The Conformational Change of the Three Forms of Trehalose and Their Energetic Preferences” Bradley University Student Research Exposition, Peoria IL, April 2019.
16. Los, O.; Schnupf, U. “Structural Behavior of Insulin in an Aqueous Environment” Bradley University Student Research Exposition, Peoria, IL, April 2019.
15. Teferi, B.; Splingire, L.; Schnupf, U.; Vafaei, S. “Investigation of electron transport property of semiconductor nanoparticles for solar cell applications” Bradley University Student Research Exposition, Peoria IL, April 2019.
14. Splingire, L.; Teferi, B.; Schnupf, U.; Vafaei, S. “Enhancement of Solar Cell Efficiency by Modification of Semiconductor Nanoparticle Characteristics” Bradley University Student Research Exposition, Peoria IL, April 2019.
13. Mannaa, A.; Schnupf, U. “Effect of Glycosidic Bridge Location on Conformations of Disaccharides” Bradley University Student Research Exposition, Peoria IL, April 2019.
12. Szymus, M.; Schnupf, U. “Computational Study of the Conformations of exopolysaccharides found in biofilms of Klebsiella pneumoniae strains” Bradley University Student Research Exposition, Peoria IL, April 2019.
11. Vice, A.; Schnupf, U. “Computational NMR Studies of Covalent Organic Frameworks (COFs)” Bradley University Student Research Exposition, Peoria, IL, April 2019.
10. Bradley Noeuil, Udo Schnupf, and Saeid Vafaei, “Low-Temperature Synthesis of Rutile TiO2 Particles with Particles with Particles with Different Characteristics for Dye-Sensitized Solar Cell Applications”, 4th Thermal and Fluids Engineering Conference (TFEC), Las Vegas NV, April 14-17th, TFEC-2019-27683, (2019).
9. A. Vice, J. Schuely, C. Sciortion, and U. Schnupf, “Computational study of monosaccharides: Comparing structural and energetic features of D- and L- sugars,” 53rd Midwest Regional Meeting of the American Chemical Society, Ames, IA, October 21-23 (2018).
8. M. Vazquez and U. Schnupf, “DFTB study of Cyclodextrins in aqueous solution,” 53rd Midwest Regional Meeting of the American Chemical Society, Ames, IA, October 21-23 (2018).
7. Vice, A.; Schnupf, U. “Computational Studies of D- and L- Hexoses” Bradley University Summer Undergraduate Research and Artistry Fellowship Program Colloquium, Peoria IL, September 2018.
6. Vazquez, M.; Schnupf, U. “Cyclodextrin Structure/Energy Relationships: Using Classical and Quantum Mechanical Methods” Bradley University Summer Undergraduate Research and Artistry Fellowship Program Colloquium, Peoria IL, September 2018.
5. Vazquez, M; Schnupf, U. “Comprehensive Study of Cyclodextrin Structure/Energy Relationships Using Classical and Quantum Mechanical Methods” Bradley University Student Research Exposition, Peoria IL, April 2018.
4. Vice, A.; Schuley, J.; Sciortino, C.; Schnupf, U. “Conformation of D- and L- Sugars and their Energetic Preference” Bradley University Student Research Exposition, Peoria IL, April 2018.
3. Palmer, M.; Schnupf, U. “Investigation and Modeling the Hydrophobicity of alpha/beta-D and alpha/beta-L Glucose” Bradley University Student Research Exposition, Peoria IL, April 2018.
2. Lee K.; Irle, S.; Schnupf, U. “Theoretical investigations of simple carbohydrates by density-functional tight-binding: A comparative analysis to density functional theory” 255th ACS National Meeting, New Orleans, LA, United States, March 18-22, 2018.
1. Vazquez, M.; Schnupf, U. “A Comprehensive Study of the Intermolecular Interactions: Methylated and Unsubstituted Cyclodextrins using Density Functional Theory and Implicit Solvent Methods” Bradley University Summer Undergraduate Research and Artistry Fellowship Program Colloquium, Peoria IL, September 2017.