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Submissions from 2009

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Quinones as Key Intermediates in Natural Products Synthesis. Syntheses of Bioactive Xanthones from Hypericum perforatum, George A. Kraus and John Mengwasser

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A Convenient Synthesis of Type A Procyanidins, George A. Kraus, Yi Yuan, and Aaron Kempema

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Gold Tetrahedra as Building Blocks in K3Au5Tr (Tr = In, Tl) and Rb2Au3Tl and in Other Compounds: A Broad Group of Electron-Poor Intermetallic Phases, Bin Li, Sung-Jin Kim, Gordon J. Miller, and John D. Corbett

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Synthesis, Structure, and Bonding in K12Au21Sn4. A Polar Intermetallic Compound with Dense Au20 and Open AuSn4 Layers, Bin Li, Sung-Jin Kim, Gordon J. Miller, and John D. Corbett

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Centric and Non-centric Ca3Au~7.5Ge~3.5: Electron-Poor Derivatives of La3Al11. Syntheses, Structures, and Bonding Analyses, Qisheng Lin and John D. Corbett

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Immobilization of the Influenza A M2 Transmembrane Peptide in Virus Envelope−Mimetic Lipid Membranes: A Solid-State NMR Investigation, Wenbin Luo, Sarah D. Cady, and Mei Hong

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A Simple and Mild Synthesis of 1H-Isochromenes and (Z)-1-Alkylidene-1,3-dihydroisobenzofurans by the Iodocyclization of 2-(1-Alkynyl)benzylic Alcohols, Raffaella Mancuso, Saurabh Mehta, Bartolo Gabriele, Giuseppe Salerno, William S. Jenks, and Richard C. Larock

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Structure of Large Nitrate−Water Clusters at Ambient Temperatures: Simulations with Effective Fragment Potentials and Force Fields with Implications for Atmospheric Chemistry, Yifat Miller, Jennie L. Thomas, Daniel David Kemp, Barbar J. Finlayson-Pitts, Mark S. Gordon, Douglas J. Tobias, and R. Benny Gerber

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Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene, Noriyuki Minezawa and Mark S. Gordon

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Gadolinium scandium germanide, Gd2Sc3Ge4, Sumohan Misra and Gordon J. Miller

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Alanine: Then There Was Water, Jonathan M. Mullin and Mark S. Gordon

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A Combined Effective Fragment Potential–Fragment Molecular Orbital Method. I. The Energy Expression and Initial Applications, Takeshi Nagata, Dmitri G. Fedorov, Kazuo Kitaura, and Mark S. Gordon

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Efficient Construction of Oligocholate Foldamers via “Click” Chemistry and Their Tolerance of Structural Heterogeneity, Xingang Pan and Yan Zhao

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Ligand Exchange Reactions and Hydroamination with Tris(oxazolinyl)borato Yttrium Compounds, Andrew V. Pawlikowski, Arkady Ellern, and Aaron D. Sadow

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Solid-State 13C NMR Characterization of Carbon-Modified TiO2, Erin M. Rockafellow, Xiaowen Fang, Brian G. Trewyn, Klaus Schmidt-Rohr, and William S. Jenks

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Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives, George Schoendorff, Theresa Lynn Windus, and Wibe A. de Jong

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Accelerated coarsening of Ag adatom islands on Ag(111) due to trace amounts of S: Mass-transport mediated by Ag–S complexes, Mingmin Shen, Da-Jiang Liu, Cynthia J. Jenks, Patricia A. Thiel, and James W. Evans

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Water−Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study, Lyudmila V. Slipchenko and Mark S. Gordon

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Solvation dynamics in ionic fluids: An extended Debye–Hückel dielectric continuum model, Xueyu Song

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Gd5Si4−xPx: Targeted Structural Changes through Increase in Valence Electron Count, Volodymyr Svitlyk, Gordon J. Miller, and Yurij Mozharivskyj

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Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State, Jaroslaw J. Szymczak, Mario Barbatti, Jason T. Soo Hoo, Jaclyn A. Adkins, Theresa Lynn Windus, Dana Nachtigallová, and Hans Lischka

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Coarsening of Two-Dimensional Nanoclusters on Metal Surfaces, Patricia A. Thiel, Mingmin Shen, Da-Jiang Liu, and James W. Evans

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Structure and Growth of Height-Selected Ag Islands on Fivefold i-AlPdMn Quasicrystalline Surfaces: STM Analysis and Step Dynamics Modeling, Barış Ünal, V. Fournée, Patricia A. Thiel, and James W. Evans

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Work function of a quasicrystal surface: Icosahedral Al–Pd–Mn, Barış Ünal, Yu Sato, N. C. Bartelt, T. Duden, Cynthia J. Jenks, A. K. Schmid, and Patricia A. Thiel

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EuAgxAl11−x with the BaCd11-Type Structure: Phase Width, Coloring, and Electronic Structure, Fei Wang, Karen Nordell Pearson, and Gordon J. Miller

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Discovery of Spiro-Piperidine Inhibitors and Their Modulation of the Dynamics of the M2 Proton Channel from Influenza A Virus, Jun Wang, Sarah D. Cady, Victoria Balannik, Lawrence H. Pinto, William F. DeGrado, and Mei Hong

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Phase Diagrams of Binary Alloys Calculated from a Density Functional Theory, Vadim B. Warshavsky and Xueyu Song

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O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level, Aaron C. West, Joshua S. Kretchmer, Bernhard Sellner, Kyoyeon Park, William L. Hase, Hans Lischka, and Theresa Lynn Windus

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Lewis Acid-Mediated β-Hydride Abstraction Reactions of Divalent M(C(SiHMe2)3)2THF2 (M = Ca, Yb), KaKing Yan, Brianna M. Upton, Arkady Ellern, and Aaron D. Sadow

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To What Extent Does the Zintl−Klemm Formalism Work? The Eu(Zn1−xGex)2 Series, Tae-Soo You, Sven Lidin, Olivier Gourdon, Yaqiao Wu, and Gordon J. Miller

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Theoretical Interpretation of the Structural Variations along the Eu(Zn1−xGex)2 (0 ≤ x ≤ 1) Series, Tae-Soo You and Gordon J. Miller

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Conformation of Oligocholate Foldamers with 4-Aminobutyroyl Spacers, Yan Zhao

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Spacer-Dependent Folding and Aggregation of Oligocholates in SDS Micelles, Yan Zhao

Submissions from 2008

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Influence of Chiral Ionic Liquids on the Excited-State Properties of Naproxen Analogs, Ramkrishna Adhikary, Sayantan Bose, Prasun Mukherjee, Aniket Thite, George A. Kraus, Aruna B. Wijeratne, Pritesh S. Sharma, Daniel W. Armstrong, and Jacob W. Petrich

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Easily Prepared Chiral Scorpionates: Tris(2-oxazolinyl)boratoiridium(I) Compounds and Their Interactions with MeOTf, Benjamin Baird, Andrew V. Pawlikowski, Jiachun Su, Jerzy W. Wiench, Marek Pruski, and Aaron D. Sadow

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Photochemistry of N-Acetyl-, N-Trifluoroacetyl-, N- Mesyl-, and N-Tosyldibenzothiophene Sulfilimines, Vasumathi Desikan, Yonglin Liu, John P. Toscano, and William S. Jenks

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A New Scorpionate Ligand: Tris(4,4-dimethyl-2-oxazolinyl)borate and Its Zirconium(IV) Complexes, James Francis Dunne, Jiachun Su, Arkady Ellern, and Aaron D. Sadow

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Ladders of a Magnetically Active Element in the Structure of the Novel Complex Boride Ti9Fe2Ru18B8: Synthesis, Structure, Bonding, and Magnetism, Boniface P.T. Fokwa, German D. Samolyuk, Gordon J. Miller, and Richard Dronskowski

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Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method, Yingbin Ge, Mark S. Gordon, Piotr Piecuch, Marta Wloch, and Jeffrey R. Gour

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An Application of the “Coloring Problem”:  Structure−Composition−Bonding Relationships in the Magnetocaloric Materials LaFe13-xSix, Mi-Kyung Han and Gordon J. Miller

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Kinetics of Facile Bilayer Island Formation at Low Temperature: Ag/NiAl(110), Yong Han, Barış Ünal, Feili Qin, Dapeng Jing, Cynthia J. Jenks, Da-Jiang Liu, Patricia A. Thiel, and James W. Evans

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Variation of the magnetic ordering in GdT2Zn20 (T=Fe, Ru, Os, Co, Rh and Ir) and its correlation with the electronic structure of isostructural YT2Zn20, Shuang Jia, Ni Ni, G. D. Samolyuk, A. Safa-Sefat, K. Dennis, Hyunjin Ko, Gordon J. Miller, Sergey L. Bud'ko, and Paul C. Canfield

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An Interpretation of the Enhancement of the Water Dipole Moment Due to the Presence of Other Water Molecules, Daniel David Kemp and Mark S. Gordon

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A Component Approach to Collaborative Scientific Software Development: Tools and Techniques Utilized by the Quantum Chemistry Science Application Partnership, Joseph Kenny, Curtis Janssen, Mark S. Gordon, Masha Sosonkina, and Theresa Lynn Windus

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Ab Initio QM/MM Molecular Dynamics Study on the Excited-State Hydrogen Transfer of 7-Azaindole in Water Solution, Daisuke Kina, Akira Nakayama, Takeshi Noro, Tetsuya Taketsugu, and Mark S. Gordon

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One-Pot Synthesis of 2-Substituted Indoles from 2-Aminobenzyl Phosphonium Salts. A Formal Total Synthesis of Arcyriacyanin A, George A. Kraus and Haitao Guo

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Fluorinated Analogs of Malachite Green: Synthesis and Toxicity, George A. Kraus, Insik Jeon, Marit Nilsen-Hamilton, Ahmed M. Awad, Jayeeta Banerjee, and Bahram Parvin

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Direct Synthesis of Chrysosplenol D, George A. Kraus and Sudipta Roy

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Ab Initio Molecular Orbital Study on the Ge-, Sn-, Zr- and Si/Ge-Mixed Silsesquioxanes, Takako Kudo, Mitsutoshi Akasaka, and Mark S. Gordon

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Cation−Cation π−π Stacking in Small Ionic Clusters of 1,2,4-Triazolium, Hui Li, Jerry A. Boatz, and Mark S. Gordon

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Exploration of complex multilayer film growth morphologies: STM analysis and predictive atomistic modeling for Ag on Ag(111), Maozhi Li, P.-W. Chung, E. Cox, Cynthia J. Jenks, Patricia A. Thiel, and James W. Evans

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Approximant Phases and an Icosahedral Quasicrystal in the Ca–Au–Ga System. The Influence of Size over Electronic Factors, Qisheng Lin and John D. Corbett

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Interpenetrating Networks of Three-dimensional Penrose Tiles in CaAu3Ga, the Structurally Simplest Cubic Approximant of an Icosahedral Quasicrystal, Qisheng Lin and John D. Corbett

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Li14.7Mg36.8Cu21.5Ga66: An Intermetallic Representative of a Type IV Clathrate, Qisheng Lin and John D. Corbett

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Synthesis, Structure, and Bonding of Sc4MgxCu15-xGa~7.5 (x = 0, 0.5): Two Incommensurately Modulated Scandium Substitution Derivatives of Cubic Mg2Cu6Ga5, Qisheng Lin, Sven Lidin, and John D. Corbett

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Nanojets, Electrospray, and Ion Field Evaporation: Molecular Dynamics Simulations and Laboratory Experiments, W. D. Luedtke, Uzi Landman, Y.-H. Chiu, D. J. Levandier, R. A. Dressler, S. Sok, and Mark S. Gordon

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Catalytic C−H Insertions Using Iron(III) Porphyrin Complexes, Harun M. Mbuvi and L. Keith Woo

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Gd5−xYxTt4 (Tt = Si or Ge): Effect of Metal Substitution on Structure, Bonding, and Magnetism, Sumohan Misra and Gordon J. Miller

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Dynamic Solvation in Phosphonium Ionic Liquids:  Comparison of Bulk and Micellar Systems and Considerations for the Construction of the Solvation Correlation Function, C(t), Prasun Mukherjee, Jeffrey Aaron Crank, Pritesh S. Sharma, Aruna B. Wijeratne, Ramkrishna Adhikary, Sayantan Bose, Daniel W. Armstrong, and Jacob W. Petrich

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Predicting Accurate Vibrational Frequencies for Highly Anharmonic Systems, Bosiljka Njegic and Mark S. Gordon

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Reaction mechanism of the direct gas phase synthesis of H2O2 catalyzed by Au3, Bosiljka Njegic and Mark S. Gordon

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Friction anisotropy: A unique and intrinsic property of decagonal quasicrystals, Jeong Young Park, D. F. Ogletree, M. Salmeron, Cynthia J. Jenks, Patricia A. Thiel, J. Brenner, and J.-M. Dubois

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Fluorescence-Based Method, Exploiting Lipofuscin, for Real-Time Detection of Central Nervous System Tissues on Bovine Carcasses, Holger Schonenbrucher, Ramkrishna Adhikary, Prasun Mukherjee, Thomas A. Casey, Mark A. Rasmussen, Frank D. Maistrovich, Amir N. Hamir, Marcus E. Kehrli Jr., Jurgen A. Richt, and Jacob W. Petrich

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Novel Self-Organized Structure of a Ag-S Complex on the Ag(111) Surface below Room Temperature, Mingmin Shen, Da-Jiang Liu, Cynthia J. Jenks, and Patricia A. Thiel

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Modeling π–π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents, Toni Smith, Lyudmila V. Slipchenko, and Mark S. Gordon

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Addition of POSS−T8 to the Si(100) Surface, Baudilio Tejerina and Mark S. Gordon

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Comparison between experimental surface data and bulk structure models for quasicrystalline AlPdMn: Average atomic densities and chemical compositions, Barış Ünal, Cynthia J. Jenks, and Patricia A. Thiel

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IR Photodissociation Spectroscopy and Theory of Au+(CO)n Complexes:  Nonclassical Carbonyls in the Gas Phase, J. Velasquez III, Bosiljka Njegic, Mark S. Gordon, and M. A. Duncan

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High performance computations using dynamical nucleation theory, Theresa Lynn Windus, S. M. Kathmann, and L. D. Crosby

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Nature of Glycine and Its α-Carbon Radical in Aqueous Solution: A Theoretical Investigation, Geoffrey P. F. Wood, Mark S. Gordon, Leo Radom, and David M. Smith

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Solvent Effects on Optical Properties of Molecules: A Combined Time-Dependent Density Functional Theory/Effective Fragment Potential Approach, Soohaeng Yoo, Federico Zahariev, Sarom Sok, and Mark S. Gordon

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Controlling the Conformation of Oligocholate Foldamers by Surfactant Micelles, Zhenqi Zhong and Yan Zhao

Submissions from 2007

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Iron Porphyrin Catalyzed N−H Insertion Reactions with Ethyl Diazoacetate, Lynette K. Baumann, Harun M. Mbuvi, Guodong Du, and L. Keith Woo

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Accurate Ab Initio Potential Energy Curve of F2. II. Core-valence Correlations, Relativistic Contributions, and Long-Range Interactions, Laimutis Bytautas, Nikita Matsunaga, Takeshi Nagata, Mark S. Gordon, and Klaus Ruedenberg

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Accurate Ab Initio Potential Energy Curve of F2. III. The Vibration Rotation Spectrum, Laimutis Bytautas, Nikita Matsunaga, Takeshi Nagata, Mark S. Gordon, and Klaus Ruedenberg

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Accurate Ab Initio Potential Energy Curve of F2. I. Nonrelativistic Full Valence Configuration Interaction Energies Using the Correlation Energy Extrapolation by Intrinsic Scaling Method, Laimutis Bytautas, Takeshi Nagata, Mark S. Gordon, and Klaus Ruedenberg

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Aryl to Aryl Palladium Migration in the Heck and Suzuki Coupling of o-Halobiaryls, Marino A. Campo, Haiming Zhang, Tuanli Yao, Abdellatif Ibdah, Ryan D. McCulla, Qinhua Huang, Jian Zhao, William S. Jenks, and Richard C. Larock

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Photochemistry of Sulfilimine-Based Nitrene Precursors:  Generation of Both Singlet and Triplet Benzoylnitrene, Vasumathi Desikan, Yonglin Liu, John P. Toscano, and William S. Jenks

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Ferromagnetism in the Mott Insulator Ba2NaOsO6, A.S. Erickson, Sumohan Misra, Gordon J. Miller, R.R. Gupta, Z. Schlesinger, W.A. Harrison, J.M. Kim, and I.R. Fisher

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Breaking Bonds with the Left Eigenstate Completely Renormalized Coupled-Cluster Method, Yingbin Ge, Mark S. Gordon, and Piotr Piecuch

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Atomic Distributions in the γ-Brass Structure of the Cu−Zn System:  A Structural and Theoretical Study, Olivier Gourdon, Delphine Gout, Darrick J. Williams, Thomas Proffen, Sara Hobbs, and Gordon J. Miller

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Solvation Dynamics in Protein Environments: Comparison of Fluorescence Upconversion Measurements of Coumarin 153 in Monomeric Hemeproteins with Molecular Dynamics Simulations, Mintu Halder, Prasun Mukherjee, Sayantan Bose, Mark S. Hargrove, Xueyu Song, and Jacob W. Petrich

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The Synthesis and Natural Distribution of the Major Ketone Constituents in Echinacea pallida, George A. Kraus, Jaehoon Bae, Lankun Wu, and Eve Wurtele

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Polarization Energy Gradients in Combined Quantum Mechanics, Effective Fragment Potential, and Polarizable Continuum Model Calculations, Hui li and Mark S. Gordon

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Ca4Au10In3: Synthesis, Structure, and Bonding Analysis. The Chemical and Electronic Transformations of the Isotypic Zr7Ni10 Intermetallic, Qisheng Lin and John D. Corbett

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Development of the Ca-Au-In Icosahedral Quasicrystal and Two Crystalline Approximants: Practice via Pseudogap Electronic Tuning, Qisheng Lin and John D. Corbett

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Direct Dynamics Simulations Using Hessian-Based Predictor-Corrector Integration Algorithms, Upakarasamy Lourderaj, Kihyung Song, Theresa Lynn Windus, Yu Zhuang, and William L. Hase

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A Novel Approach to Parallel Coupled Cluster Calculations:  Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems, Ryan M. Olson, Jonathan Lee Bentz, Ricky A. Kendall, Michael Schmidt, and Mark S. Gordon

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Isomers of Au8, Ryan M. Olson and Mark S. Gordon

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Influence of carrier density on the friction properties of silicon pn junctions, Jeong Young Park, Yabing Qi, D. F. Ogletree, Patricia A. Thiel, and M. Salmeron

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Pentazole-Based Energetic Ionic Liquids:  A Computational Study, Ian S. O. Pimienta, Sherrie Elzey, Jerry A. Boatz, and Mark S. Gordon

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Catalyzing Methanolysis of Alkyl Halides in the Interior of an Amphiphilic Molecular Basket, Eui-Hyun Ryu, Hongkwan Cho, and Yan Zhao

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Electronic structure, chemical bonding, and magnetic properties in the intermetallic series Sc2Fe(Ru1−xRhx)5B2 from first principles, German D. Samolyuk, Boniface P.T. Fokwa, Richard Dronskowski, and Gordon J. Miller

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Basis Set Exchange: A Community Database for Computational Sciences, Karen L. Schuchardt, Brett T. Didier, Todd Elsethagen, Lisong Sun, Vidhya Gurumoorthi, Jared Chase, Jun Li, and Theresa Lynn Windus

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Ripening of monolayer vacancy pits on metal surfaces: Pathways, energetics, and size-scaling for Ag(111) versus Ag(100), Mingmin Shen, J.-M. Wen, Cynthia J. Jenks, Patricia A. Thiel, Da-Jiang Liu, and James W. Evans

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Hypercoordinated Carbon in 2,8,9-Sila- and Thia-Substituted Carbatranes, Valerii F. Sidorkin, Elena F. Belogolova, Mark S. Gordon, Maria I. Lazarevich, and Nataliya F. Lazareva

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General in Vivo Assay for the Study of Integrin Cell Membrane Receptor Microclustering, Emily A. Smith, Thomas A. Bunch, and Danny L. Brower

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S,C-Sulfonium Ylides from Thiophenes:  Potential Carbene Precursors, Stacey A. Stoffregen, Melanie Heying, and William S. Jenks

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Sulfur and Selenium Ylide Bond Enthalpies, Stacey A. Stoffregen, Ryan D. McCulla, Robert Wilson, Samuel Cercone, Jennifer Miller, and William S. Jenks

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Nucleation and growth of Ag islands on fivefold Al-Pd-Mn quasicrystal surfaces: Dependence of island density on temperature and flux, Barış Ünal, V. Fournée, Kyle Schnitzenbaumer, C. Ghosh, Cynthia J. Jenks, A. R. Ross, Thomas A. Lograsso, James W. Evans, and Patricia A. Thiel