The Coupling of Tautomerization to Hydration in the Transition State on the Pyrimidine Photohydration Reaction Path, S. Franzen, B. Skalaski, L. Bartolotti and B. Delley, PhysChemChemPhys, 2014, 16, 20164-20174.

 

Water clusters (H2O)n [n=9-20] in external electric fields: Exotic O-H stretching frequencies near breakdown,, L.J. Bartolotti, D. Rai, A.D. Kulkari, R. Pathak, and S.P. Gejji, Comp. Theor. Chem., 2014, 1044, 66-73.

 

Photochemistry of 6-amino-2-azido, 2-amino-6-azido and 2,6-diazido analogues of purine ribonucleosides in aqueous solutions, K. Komodzinski, J. Lepczynska, Z. Gdaniec, L. Bartolotti, B. Delley, S. Franzen, and B. Skalski, Photochem. Photobiol. Sci, 2014, 13 563-573.

 

A Brief Overview of Antimicrobial Peptides Containing Unnatural Amino Acids and Ligand-Based Approaches for Peptide Ligands, J.B. Bhonsle, T. Clark, L. Bartolotti and R.P. Hicks, Curr. Top. Med. Chem., 2013, 13, 3205-3224.

 

Synthesis, Structure, Photophysics, and a DFT Study of Phosphorescent C*N^N- and C^N^N-Coordinated Platinum Complexes, C. Harris, D. Vezzu, L. Bartolotti, P. Boyle and S. Huo, Inorg. Chem., 2013, 52, 11711-11722.

 

Exploring Electric Field Induced Structural Evolution of Water Clusters, (H2O)n [n = 9 - 20]: Density Functional Approach, D. Rai, A. Kulkarni, S. Gejji, L. Bartolotti, and R. Pathak, J. Chem. Phys. 2013, 138, 044304,10/.

 

Epoxide as a Precursor to Secondary Organic Aerosol Formation from Isoprene Photooxidation in the Presence of Nitrogen Oxides, Ying-Hsuan Lin, H. Zhang, H.O.T. Pye, W.J. Marth, Z. Zhang, S. Park, M.S Arashiro, T. Cui, S.H. Budisulistiorini, K.G. Sexton, W.G. Vizuete, Y. Xie, D.J. Luecken, I.R. Piletic, E.O. Edney, L.J. Bartolotti, A. Gold, J.D. Surratt, Proc. Natl. Acad. Sci. Proc. Natl. Acad. Sci., 2013, 110, 6718-6723.

 

The application of DOSYNMR and molecular dynamics simulations to explore the mechanism(s) ofmicelle binding of antimicrobial peptides containing unnatural amino acids, T.D. Clark, L. Bartolotti and R.P. Hicks, Biopolymers, 2013, 99, 548-561.

 

A DFT Study of the Affinity of Lanthanide and Actinide Ions for Sulfur-donor and Nitrogen-donor Ligands in Aqueous Solution, R.D. Hancock and L.J. Bartolotti, Inorganica Chimica Acta., 2013, 396, 101-107.

 

A DFT analysis of the effect of chelate ring size on metal ion selectivity in complexes of polyamine ligands, R.D. Hancock and L.J. Bartolotti, Polyhedron, 2013, 52, 284-293.

 

Structuring and destructuring effects along a pathway toward formation of zwitterionic glycine·(H 2O) 2 complex: Many body analysis of clusters and molecular electrostatic potential investigations, A.D. Kulkarni, D. Rai, S.P. Gejji, L.J. Bartolotti and R.K. Pathak, Int. J. Quant. Chem., 2013, 113, 1325-1332.

 

Exploring Electric Field Induced Structural Evolution of Water Clusters, (H2O)n [n = 9 - 20]: Density Functional Approach, D. Rai, A. Kulkarni, S. Gejji, L. Bartolotti, and R. Pathak, J. Chem. Phys,. 2013, 138, 044304,10.

 

Molecular dynamics simulations of the binary complex of human tissue factor (TF1-242) and factor VIIa (TF1-242/fVIIa) on a 4:1 POPC/POPS lipid bilayer, C.J. Lee, S. Wu, L.J. Bartolotti and L.G. Pedersen, J. Thromb and Haemost, 2012, 10, 1538-7836.

 

Novel phosphorescent tetradentate bis-cyclometalated C^CN^N-coordinated platinum complexes: Structure, photophysics, and a synthetic adventure,  S. Huo, C.F. Harris, D.A.K. Vezzu, J.P. Gagnier, M.E. Smith, R.D. Pike and Y. Li,  polyhedron 2012 52, 103--1040.

 

Charge Density and Chemical Reactions: A Unified View from Conceptual DFT, P.A. Johnson, L.J. Bartolotti, P.W. Ayers, T. Fievez and P. Geerlings, published in "Modern Charge-Density Analysis", edited by C. Gatti and P. Macchi (Springer, 2012) vol. XXIII, pages 715-764.

 

Intramolecular Hydrogen Bond Energy and Cooperative Interactions in alpha-, beta-, and gamma-Cyclodextrin Conformers, M.M. Deshmukh, L.J. Bartolotti, and S.R. Gadre, J. Comp. Chem. 2011, 32,  2996-3004.

 

A Computational and Experimental Approach to Investigate Bepridil Binding with Cardiac Troponin, J. F. Varughese, T. Baxley, J. M. Chalovich and Y. Li  The Journal of Physical Chemistry B,  2011, 115, 2392-2400.

 

Highly Luminescent Tridentate N(boolean AND)C*N Platinum(II) Complexes Featured in Fused Five-Six-Membered Metallacycle and Diminishing Concentration Quenching,  A.K. Vezzu Dileep, D. Ravindranathan, A.W. Gamer, L. Bartolotti, M.E. Smith, P.D. Boyle and S. Huo, Inorg. Chem. 2011, 50, 8261-8273

 

The SNARE Proteins VAMP2, VAMP8 and VAMP7 Are Cleaved by Select Scorpion Venoms. Fletcher, P.L., M.D. Fletcher, K. Weninger, A. Verraes, T. Galli, and B. M. Martin, Mol. Biol. of the Cell, 2010, 21,  289a.

 

Molecular Dynamics Studies on Troponin (TnI-TnT-TnC) Complexes,  J. F. Varughese,  J. M. Chalovich, Y. Li.    Journal of Biomolecular Structure and Dynamics, 2010, 28, 159-173.

 

Binding of Carboxylic Acids by Fluorescent Pyridyl Ureas, L. M. Jordan, P. D. Boyle, A. L. Sargent, W. E. Allen, J. Org. Chem. 2010, 75, 8450-8456.

 

Improvement in Phosphorescence Efficiency through Tuning of Coordination Geometry of Tridentate Cyclometalated Platinum (II) Complexes, D. Ravindranathan, D.A.K. Vezzu, L.J. Bartolotti, P.D. Boyle and S. Huo, Inorg. Chem. 2010, 49, 8922-8929.

 

Molecular Dynamics and Docking Studies on Cardiac Troponin C, J. F. Varughese, and Y. Li.  Journal of Biomolecular Structure and Dynamics, 2010, 29, 1-250.

 

Highly Luminescent Tetradentate Bis-Cyclometalated Platinum Complexes:  Design, Synthesis, Structure, Photophysics, and Electroluminescence Application, D.A.K. Vezzu, J.C. Deaton, J.S. Jones, L. Bartolotti, C.F. Harris, A.P. Marchetti, M. Kondakova, R.D. Pike and S.Huo, Inorg. Chem. 2010, 49, 5107-5119.

 

First Principle Study of the Terahertz and Far-Infrared Spectral Signatures in DNA Bonded to Silicon Nanodots, A. Bykhovski, P. Zhao, D. Woolard, Sensors Journal, IEEE 2010, 10, 585-598.

 

Computational Modeling of the Molecular Complex Formed by DIPAIN II and T-2 Toxin, Z. Xie, A. Bykhovski, B. Gelmont, T. Globus, J.O. Jensen, Sensors Journal, IEEE 2010, 10, 541-546

 

Vesicle-Associated Membrane Protein (VAMP) Cleavage by a New Metalloprotease from the Brazilian Scorpion Tityus serrulatus. Fletcher, P.L., Jr.  Fletcher, M.D., Weninger, K., Anderson, T.E., and Martin, B.M,  J. Biol. Chem., 2010, 285(10), 7405-7416.

 

Wurster-Type’ Ureas as Redox-Active Receptors for Anions,  J. P. Clare, A. Statnikov, V. Lynch, A. L. Sargent, J. W. Sibert, J. Org. Chem. 2009, 74, 6637-6646.

 

Acridinone/Amine (Carbazole)-Based Bipolar Molecules: Efficient Hosts for Fluorescent and Phosphorescent Emitters, D. Vezz, J. Deaton, M. Shayeghi, Y. Li and S. Huo. Organic Letters, 2009, 11, 4310-4313.

 

Microsolvtion of methyl hydrogen peroxide: Ab initio quantum chemical approach, A.D. Kulkarni, D. Rai, L.J. Bartolotti and R.K. Pathak, J. Chem. Phys., 2009, 131, 054310-12.

 

Characterization of the Weak SS Bonds in the OSSSO and O2SSSO2 Molecules, D.B. Chesnut, L.J. Bartolotti and R.D. Harcourt, J. Phys. Chem. A, 2009, 113, 8677-8682.

 

Computational screening and design of S100B ligand to block S100B-p53 interaction, J.L. Whitlow, J.F. Varughese, Z. Zhou, L.J. Bartolotti and Y. Li, J. Molec. Graphics and Modelling, 2009, 27, 969-977.

 

Fluorous Effects in Amide-Based Receptors for Anions,  J.V. Gavette, J.M. McGrath, A.M. Spuches, A.L. Sargent  and W.E. Allen, 2009, 74, J. Organ. Chem. 3706–3710

 

Exact Ionization Potentials from Wavefunction Asymptotics: The extended Koopmans' Theorem, Revisited.   D, Vanfleteren, D. Van Neck, P.W. Ayers, R.C. Morrison and P. Bultinck, 2009, 130, J. Chem. Phys. 194104.

 

Molecular Dynamics of d(CGCGAATTCGCG)2 Complexed with Netropsin and Its Minor Groove Methylating Analog, Me-lex, Using Explicit and Implicit Water Models. C.B. Kelly, H. Hill, L. Bartolotti and S. Varadarajan, J. of Molec. Structure – Theochem 2009, 894, 50-58.

 

Structural, Molecular Mechanics, and DFT study of Cadmium(II) in its crown ether complexes with axially coordinated ligands, and of the binding of thiocyanate to Cadmium(II).  J.M. Harrington, S. Bart Jones, D.J. VanDerveer, L.J. Bartolotti, and R.D. Hancock, Inorg. Chim. Acta 2009,  362, 1122-1128.

 

Chemical Reactivity Theory: A Density Functional View, P.W. Ayers, W. Yang, L.J. Bartolotti, published in Chemical Reactivity Theory: A Density Functional View, edited by P.K. Chattaraj, (CRC Press, 2009)pp 255-268.

 

Computation of Through-Space NMR Shielding Effects in Aromatic Ring Pi-Stacked Complexes Martin, N. H.; Floyd, R.M.; Woodcock, H.L.; Huffman, S.; Lee, C.-K. J. Mol. Graph Modell. 2008 26, 1125-1130

 

A Simple Definition of Ionic Bond Order, D. B. Chesnut, Journal of Chemical Theory and Computation 2008 4, 1637-1642.

 

Hydrogen Bonding vs Steric Gearing in a Hexasubstituted Benzene, J.V. Gavette, A.L. Sargent and W.E. Allen, J. Organ. Chem. 2008, 73, 3582-3584.

 

Experimental and Theoretical Analysis of the Reorientational Dynamics of Fullerene C70 in Various Aromatic Solvents, R. M. Hughes, P. Mutzenhardt, L. Bartolotti and A. A. Rodriguez, J. Phys. Chem. A, 2008, 112, 4186-4193.

 

Molecular Dynamics Simulation Studies on Calcium-induced Conformational Changes of Annexin I, Y. Li, R. Shesham, L. Bartolotti, Prot. Eng. Des. & Sel, 2008, 21, 115-120.

 

Intramolecular Hydrogen Bonding and Cooperative Interactions in Carbohydrates via Molecular Tailoring Approach, M. Deshmukh, L. Bartolotti, S. Gadre, J. Phys. Chem., 2008, 112, 312-321.

 

The Mechanism of Rhodium-Catalyzed Intramolecular Hydroacylation: A Computational Study, I. F. D. Hyatt, H. K. Anderson, A. T. Morehead, Jr., A. L. Sargent, Organometallics, 2008, 27, 135-147.

 

On the Oxidation of Wurster’s Reagent and the Wurster’s Crown Analog of 15-Crown-5 in the Presence of Alkali Metal Cations,  M. DeBacker, M. Hureau, M. Depriester, A. Deletoille, A. L. Sargent, P. B. Forshee, J. W. Sibert, J. Electroanal. Chem. 2008, 612, 97-104.

 

Theoretical Investigation of the Interaction of Glycine with Diamond C(100) and C(111) (2 × 1) Surfaces, Khorgolkhuu Odbadrakh, Xuan Luo, Jung-Goo Lee, Celeste Sagui, and Christopher Roland, J. Phys. Chem. C, 2007, 111, 12760–12767.

 

On the Relative Utility of Infrared (IR) versus Terahertz (THz) for Optical Sensors,  T. J. Johnson, N. B. Valentine, P. L. Glassman, D. A.  Atkinson, S. W. Sharpe, and S. D. Williams, Proc. of SPIE  2007 Vol. 6756, 675604-1

 

An interactive computer program to help students learn molecular symmetry elements and operations, D.E. Meyer, A.L Sargent, J. Chem. Ed. 2007, 84, 1551-1552.

 

A reassessment of apheloriine millipede phylogeny: additional taxa, Bayesian inference, and direct optimization (Polydesmida : Xystodesmidae),  P.E.Marek, J.E. Bond, Zootaxa, 2007, 1610, 16-39.

 

Delimiting cohesion species: extreme population structuring and the role of ecological interchangeability, A.K. Stockman, J.E. Bond,  Mol. Ecol., 2007, 16,  3374-3392.

 

Molecular phylogeny and biogeography of an ancient Holarctic lineage of mygalomorph spiders (Araneae :  Antrodiaetidae : Antrodiaetus), B.E. Hendrixson, J.E. Bond,  Mol.  Phylogenet. Evol.. 2007, 42, 738-755.

 

Multiconfigurational self-consistent field and multireference internally contracted configuration interaction studies on the excited states of weakly bonded NO2 dimer (N2O4), Y. Li, J. Chem. Phys., 2007; 127(20).

 

Wurster¹s Crowns: A Comparative Study of ortho- and para-Phenylenediamine-Containing Macrocyclic Receptors,  J. W. Sibert, P. B. Forshee, G. R. Hundt, A. L. Sargent, S. G. Bott, V. Lynch, Inorg. Chem. 2007, 46, 10913-10925.

 

Methyl Hydrogen Peroxide Dimer: A Structural Study, A.D. Kulkarni, D. Rai, L.J. Bartolotti and R.K. Pathak, Theochem 2007, 824, 32-38.

 

Copper and Zinc Promote Interactions between Membrane-Anchored Peptides of the Metal Binding Domain of the Prion Protein, A.G. Kenward, L.J. Bartolotti and C.S. Burns, Biochemistry 2007, 46, 4261-4271.

 

The Affinity of Indium(III) for Nitrogen-donor Ligands in Aqueous Solution. A Study of the Complexing of Indium(III) with Polyamines by Differential Pulse Voltammetry, Density Functional Theory, and Crystallography, J.M. Harrington, K.A. Oscarson, S.B. Jones, J.H. Reibenspies, L.J. Bartolotti, and R.D. Hancock, Zeitschrift fuer Naturforschung B. 2007, 62b, 386-396.

 

Density scaling and relaxation of the Pauli principle, R.C. Morrison, P. Ayers and A. Nagy, J. Chem. Phys. 2007, 126, 124111..

 

Computation of Through-Space NMR Shielding Effects by Aromatic Ring-Cation Complexes: Substantial Synergistic Effect of Complexation, Martin, N. H.; Main, K.L.; Pyles, A.K. J. Mol. Graphics Modell. 2006 25, 806-812.  

 

Approximate scaling properties of the density functional theory Tc for atoms, S. Liu, R.C. Morrison and R.G. Parr, J. Chem. Phys. 2006, 125, 174109/1.

 

Multireference configuration interaction studies on the ground and excited states of N2O2: The potential energy curves of N2O2 along N–N distance, Y. Li and C.K. Vo,  J. Chem. Phys. 2006, 125, 094303

 

Theoretical studies on the electronic states of BrOOCl, Y. Li and C.K. Vo, Chemical Physical Letters, 2006, 425, 191-195.

 

Computational studies on the ground and excited states of BrOOBr, Y. Li and C.K. Vo, J. Chem. Phys, 2006, 124, 204309.

 

A total evidence assessment of the phylogeny of the diverse North American trapdoor spider subfamily Euctenizinae (Araneae, Mygalomorphae, Cyrtaucheniidae), J.E. Bond and M.C., Hedin, Molecular Phylogenetics and Evolution, 2006, 41, 70-85.

 

A Theoretical Investigation on the Wurster’s Crown Analogue of 18-Crown-6, A. L. Sargent, B. J. Mosley, J. W. Sibert, J. Phys. Chem. A 2006, 110, 3826-3837.

 

First-Principles Vibrational Studies of Pentaerythritol Crystal under Hydrostatic Pressure, W.F. Perger, S. Vutukuri,  Z.A. Dreger , Y.M. Gupta and Ken Flurchick, Chemical Physics Letters, 2006, 422, 397-401

 

DFT Functionals and Molecular Geometries, K.M. Flurchick, Chemical Physics Letters 2006, 421, 540-543.

 

Density Functional Theory-based Prediction of the Aqueous Phase Chemistry of Roentgenium(I), the 'Softest' Metal ion, N. Kaltsoyannis, L.J. Bartolotti, and R.D. Hancock, Inorg. Chem. 2006, 45, 10780-10785.

 

Estimation of intramolecular hydrogen bond energy via molecular tailoring approach, M.M. Deshmukh, S.R. Gadre and L.J. Bartolotti, J. Phys. Chem. 2006, 110, 12519-12523.

 

Towards understanding performance differences between approximate density functionals for spin states of iron complexes, C. Rong, S. Lian, D. Yin, B. Shen, L. Bartolotti, and S. Liu, J. Chem. Phys. 2006, 125, 174102(1-7).

 

Interaction of Peroxyformic Acid with Water molecules: A First Principles Study, A.D. Kulkarni, D. Rai, L.J. Bartolotti, and R.K. Pathak, J. Phys. Chem., 2006, 110, 1855-11861.

 

A Topological Study of Bonding in the Al2H2 and Al2H4 Hydrides, D. B. Chesnut, Chemical Physics 2006 321, 269-276.

 

Electron Population Uncertainty and Atomic Covalency, D. B. Chesnut, Chemical Physics  2006 327, 327-334

 

Effect of additional hydrogen peroxide to H2O2 ... (H2O )n, n=1 and 2 complexes: Quantum chemical study, A.D. Kulkarni, R.K. Pathak and L.J. Bartolotti, J. Chem. Phys., 2006, 124, 214309(1-7).

 

Deuterium and its role in the machinery of evolution, L.G. Pedersen, L. Bartolotti and L. Li, J. Theo. Biology. 2006, 238, 914-918.

 

Structure and Bonding in Some S-methylsulfonium Halides, D. B. Chesnut, Heteroatom Chemistry 2005 16, 263-270.

 

An ELF and AIM Study of NO2 and N2O4, D. B. Chesnut and A. L. Crumbliss, Chemical Physics 2005 315, 53-58.

 

A Topological Study of the Bonding in the PP and SiP Hydrides, D. B. Chesnut, Chemical Physics 2005 315, 59-64.

 

A Study of NMR Chemical Shielding in 5-Coordinate Phosphorus Compounds (Phosphoranes), D. B. Chesnut and L. D. Quin, Tetrahedron 2005 16, 12343-12349.

 

A Theoretical Study of  31P Chemical Shielding Models for Concentrated Phosphoric Acid Solution, D. B. Chesnut, J. Phys. Chem. A 2005 109, 11962-11966.

 

Wurster’s Crownophanes: An Alternate Topology for para-Phenylenediamine-Based Macrocycles,  J. W. Sibert, G. R. Hundt, A. L. Sargent, V. Lynch, Tetrahedron 2005, 61/52, 12350-12357.

Density Functional Theory-Based Prediction of the Formation Constants of Complexes of Ammonia in Aqueous Solution: Indications of the Role of Relativistic Effects in the Solution Chemistry of Gold(I),  R.D. Hancock and L.J. Bartolotti, Inorg. Chem. 2005, 44, 7175-7183.

 

Structures, Energetics and Vibrational  spectra of H2O2...(H2O)n, n=1-6 Clusters: Ab Initio Quantum Chemical Investigations, A.D. Kulkarni, R.K. Pathak and  L.J. Bartolotti, J. Phys. Chem.,  2005, 109, 4583-4590.

 

Generalized density functional theory for degenerate states, A. Nagy, S. Liu and L. Bartolotti, J. Chem. Phys., 2005, 122, 134107-134112.

 

An example where orbital relaxation is an important contribution to the Fukui function, L.J. Bartolotti and P.W. Ayers, J. Phys. Chem., 2005, 109, 1146-1151.

 

Analysis of the Spin-Lattice Relaxation Rate and Reorientational Dynamics of Fullerene C70 in Chlorobenzene-d5, R.M. Hughes, P. Mutzenhardt, L. Bartolotti, and A.A. Rodriguez, J. Molec. Liquids, 2005, 116, 139-146.

 

Perturbative Perspectives on the Chemical Reaction Prediction Problem, P.W. Ayers, J.S.M. Anderson, and L.J. Bartolotti, Int. J. of  Quantum Chemistry, 2005, 101, 520-534.

 

An Ab Initio Molecular Orbital Study of the Mechanism for the Decomposition of Peroxyacetyl Nitrate (PAN) and the Role of Water as Catalysis, Y. Li and J.S. Francisco, J. Am. Chem. Soc., 2005, 127, 12144-12146.

 

Participation of Host ‘Spacer’ Atoms in Carboxylic Acid Binding: Implications for Amino Acid Recognition, D. K. Barnhill, A. L. Sargent, W. E. Allen, Tetrahedron 2005, 61/35, 8366-8371.

Exchange-Correlation Potentials for high-electron-density ions in the Be isoelectronic series, R.C. Morrison and L.J. Bartolotti, J. Chem. Phys. 2004, 121, 12151-12157.

 

Prediction of formation constants of metal-ammonia complexes in aqueous solution using density functional theory calculations, R.D. Hancock and L.J. Bartolotti, Chem. Comm., 2004, 534-535.

 

Exploring Hydration Patterns of Aldehydes and Amides: Ab Initio Investigations, A.D. Kulkarni, K. B abu, S.R. Gadre and L.J. Bartolotti, J. Phys. Chem. 2004, A 108, 2492-2498.