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  • The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up 

    Spencer, James S.; Blunt, Nick S.; Choi, Seonhoon; Etrych, Jiri; Filip, Maria-Andreea; Foulkes, W. M. C.; Franklin, Ruth S. T.; Handley, Will J.; Malone, Fionn D.; Neufeld, Verena A.; Di Remigio, Roberto; Rogers, Thomas W.; Scott, Charles J. C.; Shepherd, James J.; Vigor, William A.; Weston, Joseph; Xu, RuQing; Thom, Alex J. W. (2019-03)
    Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over the past decade. The full configuration ...
  • Developing a Computational Chemistry Framework for the Exascale Era 

    Richard, Ryan M.; Bertoni, Colleen; Boschen, Jeffery S.; Keipert, Kristopher; Pritchard, Benjamin; Valeev, Edward F.; Harrison, Robert J.; de Jong, Wibe A.; Windus, Theresa L. (2019-03)
    Within computational chemistry, the NWChem package has arguably been the de facto standard for running high-accuracy numerical simulations on the most powerful supercomputers. In order to better address the challenges ...
  • Cobalt-Containing Nanoporous Nitrogen-Doped Carbon Nanocuboids from Zeolite Imidazole Frameworks for Supercapacitors 

    Song, Yu; Zhang, Mingyue; Liu, Tianyu; Li, Tianjiao; Guo, Di; Liu, Xiao-Xia (MDPI, 2019-08-02)
    Pyrolyzing metal–organic frameworks (MOFs) typically yield composites consisting of metal/metal oxide nanoparticles finely dispersed on carbon matrices. The blend of pseudocapacitive metal oxides and conductive metals, ...
  • A New Family of High Tc Molecule-Based Magnetic Networks: V[x-ClnPTCE]2·yCH2Cl2 (PTCE = Phenyltricyanoethylene) 

    Tatum, David S.; Zadrozny, Joseph M.; Yee, Gordon T. (MDPI, 2019-08-01)
    Using the structural and electronic tunability of molecules to control magnetism is a central challenge of inorganic chemistry. Herein, a ten-member family of the high-ordering temperature (Tc) molecule-based ...
  • An adaptive variational algorithm for exact molecular simulations on a quantum computer 

    Grimsley, Harper R.; Economou, Sophia E.; Barnes, Edwin; Mayhall, Nicholas J. (Springer Nature, 2019-07-08)
    Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has ...
  • Synthesis, Structure, and Catalytic Reactivity of Pd(II) Complexes of Proline and Proline Homologs 

    Hobart, David B.; Merola, Joseph S.; Rogers, Hannah M.; Saghal, Sonia; Mitchell, James; Florio, Jacqueline; Merola, Jeffrey W. (MDPI, 2019-06-10)
    Palladium(II) acetate reacts with proline and proline homologs in acetone/water to yield square planar bis-chelated palladium amino acid complexes. These compounds are all catalytically active with respect to oxidative ...
  • Multi-photon patterning of photoactive o-nitrobenzyl ligands bound to gold surfaces 

    Magill, Brenden A.; Guo, Xi; Peck, Cheryl L.; Reyes, Roberto L.; See, Erich M.; Santos, Webster L.; Robinson, Hans D. (ROYAL SOC CHEMISTRY, 2019-01-01)
    We quantitatively investigate lithographic patterning of a thiol-anchored self-assembled monolayer (SAM) of photocleavable o-nitrobenzyl ligands on gold through a multi-photon absorption process at 1.7 eV (730 nm wavelength). ...
  • Saccharomyces cerevisiae as a platform for assessing sphingolipid lipid kinase inhibitors 

    Kharel, Yugesh; Agah, Sayeh; Huang, Tao; Mendelson, Anna J.; Eletu, Oluwafunmilayo T.; Barkey-Bircannl, Peter; Gesualdil, James; Smith, Jeffrey S.; Santos, Webster L.; Lynch, Kevin R. (PLOS, 2018-04-19)
    Successful medicinal chemistry campaigns to discover and optimize sphingosine kinase inhibitors require a robust assay for screening chemical libraries and for determining rank order potencies. Existing assays for these ...
  • Fabrication of Nanostructured Kaolinite Doped Composite Films from Silicone Rubber with Enhanced Properties 

    Zakaria, Abdullah Muhammad; Dey, Shaikat Chandra; Rahman, Muhammad Mominur; Sarker, Mithun; Ashaduzzaman, Md.; Shamsuddin, Sayed Md. (MDPI, 2019-05-12)
    Naturally occurring nanomaterials are finding growing interests in tailoring properties of engineering polymers for advanced applications. The objective of this study was to develop environment-friendly nanocomposite films ...
  • Ultrahigh Durability Perovskite Solar Cells 

    Wu, Congcong; Wang, Kai; Feng, Xu; Jiang, Yuanyuan; Yang, Dong; Hou, Yuchen; Yan, Yongke; Sanghadasa, Mohan; Priya, Shashank (American Chemical Society, 2019-01-29)
    Unprecedented conversion efficiency has been demonstrated for perovskite solar cells (PSCs), however, their stability and reliability continue to be challenge. Here, an effective and practical method is demonstrated to ...
  • Mosquito Acetylcholinesterase as a Target for Novel Phenyl-Substituted Carbamates 

    Mutunga, James M.; Ma, Ming; Chen, Qiao-Hong; Hartsel, Joshua A.; Wong, Dawn M.; Ding, Sha; Totrov, Max; Carlier, Paul R.; Bloomquist, Jeffrey R. (MDPI, 2019-04-28)
    New insecticides are needed for control of disease-vectoring mosquitoes and this research evaluates the activity of new carbamate acetylcholinesterase (AChE) inhibitors. Biochemical and toxicological characterization of ...
  • Double helical conformation and extreme rigidity in a rodlike polyelectrolyte 

    Wang, Y.; He, Y.; Yu, Z.; Gao, J.; ten, Brinck S.; Slebodnick, C.; Fahs, G.B.; Zanelotti, C.J.; Hegde, M.; Moore, R.B.; Ensing, B.; Dingemans, T.J.; Qiao, R.; Madsen, L.A. (Nature Publishing Group, 2019-02-18)
    The ubiquitous biomacromolecule DNA has an axial rigidity persistence length of ~50 nm, driven by its elegant double helical structure. While double and multiple helix structures appear widely in nature, only rarely are ...
  • Crosslinked polymer compositions, gas separation membranes of such crosslinked polymer compositions, methods of making such membranes, and methods of separating gases using such membranes 

    Virginia Tech Intellectual Properties, Inc.; Board of Regents, Univ. of Tex. Sys.; Chen, Yu; McGrath, James E.; Freeman, Benny D.; Guo, Rulian (United States Patent and Trademark Office, 2017-01-03)
    Gas separation membrane compositions including at least one crosslinked polymer, gas separation membranes made of such compositions, methods for making such gas separation membranes, and methods of using such membranes to ...
  • Sphingosine kinase inhibitors 

    Virginia Tech Intellectual Properties, Inc.; University of Virginia Patent Foundation; Lynch, Kevin R.; Santos, Webster L. (United States Patent and Trademark Office, 2018-10-16)
    Sphingosine kinases are enzymes that catalyze the biosynthesis of sphingosine-1-phosphate. The invention provides compounds that are effective for inhibition of sphingosine kinase type 1, sphingosine kinase type 2, or both. ...
  • Inhibiting neurotransmitter reuptake 

    Virginia Tech Intellectual Properties, Inc.; Mayo Foundation for Medical Edication and Research; Carlier, Paul R.; Richelson, Elliott; Fauq, Abdul H.; Monceaux, Christopher J. (United States Patent and Trademark Office, 2018-04-17)
    This document relates to compounds as well as methods and materials involved in modulating neurotransmitter reuptake. For example, compounds, methods for synthesizing compounds, and methods for inhibiting neurotransmitter ...
  • Block copolymer derived uniform mesopores enable ultrafast electron and ion transport at highmass loadings 

    Liu, Tianyu; Zhou, Zhenping; Guo, Yichen; Guo, Dong; Liu, Guoliang (Nature Research, 2019)
    High mass loading and fast charge transport are two crucial but often mutually exclusive characteristics of pseudocapacitors. On conventional carbon supports, high mass loadings inevitably lead to sluggish electron conduction ...
  • Crystal structure of the tetra-meth-yl(pheneth-yl)cyclo-penta-dienylmolybdenumtricarbonyl dimer. 

    Brown, Loren; Marron, Danny; Smith, Casey; Merola, Joseph S. (International Union of Crystallography, 2018-07)
    The structure of the dimer bis-{tricarbon-yl[η5-tetra-meth-yl(pheneth-yl)cyclo-penta-dien-yl]molybdenum}(Mo-Mo), [Mo2(C17H21)2(CO)6], at 102 K has triclinic (P ) symmetry. The reaction between tetra-meth-yl(pheneth-yl)cy ...
  • A spongy nickel-organic CO2 reduction photocatalyst for nearly 100% selective CO production 

    Niu, Kaiyang; Xu, You; Wang, Haicheng; Ye, Rong; Xin, Huolin L.; Lin, Feng; Tian, Chixia; Lum, Yanwei; Bustillo, Karen C.; Doeff, Marca M.; Koper, Marc T. M.; Ager, Joel; Xu, Rong; Zheng, Haimei (AAAS, 2017-07-28)
    Solar-driven photocatalytic conversion of CO2 into fuels has attracted a lot of interest; however, developing active catalysts that can selectively convert CO2 to fuels with desirable reaction products remains a grand ...
  • Block copolymer–based porous carbon fibers 

    Zhou, Zhengping; Liu, Tianyu; Khan, Assad U.; Liu, Guoliang (American Association for the Advancement of Science, 2019-02-01)
    Carbon fibers have high surface areas and rich functionalities for interacting with ions, molecules, and particles. However, the control over their porosity remains challenging. Conventional syntheses rely on blending ...
  • Elements, Fall 2018 

    Unknown author (Virginia Tech, 2018)
    This is the alumni magazine of the Department of Chemistry at Virginia Tech.

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