BIOVIA Materials Studio

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VAMP Scientific References

2017

  • Daejin Kim, Hyein Guk, Seung-Hoon Choi, Dong Hyen Chung Benchmarking of computational approaches for fast screening of lithium ion battery electrolyte solvents,
    Chemical Physics Letters 681 (2017) 64-68 ( abstract )
  • Tristan A. Reekie et al.,
    Porphyrin Donor and Tunable Push–Pull Acceptor Conjugates—Experimental Investigation of Marcus Theory,
    Chemistry - A European Journal 23 (2017) 6357-6369 ( abstract )

2016

  • Blessing Adindu, Cynthia Ogukwe, Francis Eze, and Emeka Oguzie,
    Exploiting the Anticorrosion Effects of Vernonia Amygdalina Extract for Protection of Mild Steel in Acidic Environments,
    Journal of Electrochemical Science and Technology 7 (2016) 251-262 ( abstract )
  • Y.M. Abdallah
    Electrochemical studies of phenyl sulphonyl ethanone derivatives compounds on corrosion of aluminum in 0.5 M H2SO4 solutions,
    Journal of Molecular Liquids 219 (2016) 709-719 ( abstract )

2015

  • Volker Strauss et al.,
    Carbon Nanodots: Supramolecular Electron Donor-Acceptor Hybrids Featuring Perylenediimides,
    Angewandte Chemie International Edition 54 (2015) 8292-8297 ( abstract )

2014

  • Tian Yuan and Karin Larsson,
    Theoretical Study of Size Effects on Surface Chemical Properties for Nanoscale Diamond Particles,
    J. Phys. Chem. C 118 (2014) 26061-26069 ( abstract )
  • Maduabuchi A. Chidiebere, Emeka E. Oguzie, Li Liu, Ying Li, and Fuhui Wang,
    Corrosion Inhibition of Q235 Mild Steel in 0.5 M H2SO4 Solution by Phytic Acid and Synergistic Iodide Additives,
    Industrial & Engineering Chemistry Research 53 (2014) 7670-7679 ( abstract )
  • Emeka E. Oguzie et al.,
    Characterization and Experimental and Computational Assessment of Kola nitida Extract for Corrosion Inhibiting Efficacy,
    Industrial & Engineering Chemistry Research 53 (2014) 5886-5894 ( abstract )

2013

  • Davood Nori-Shargh, Hooriye Yahyaei, Seiedeh Negar Mousavi, Akram Maasoomi, Hakan Kayi,
    Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of s-aromaticity in Al2F6, Al2Cl6, Al2Br6 and Al2I6,
    Journal of Molecular Modeling 19 (2013) 2549–2557 ( abstract )

2012

  • R. S. K. Vijayan, Dhananjay Bhattacharyya, Nanda Ghoshal,
    Deciphering the binding mode of Zolpidem to GABAA α1 receptor - insights from molecular dynamics simulation,
    Journal of Molecular Modeling 18 (2012) 1345–1354 ( abstract )
  • R. Mishra, A. Agarwal, S. Paliwal,
    QSAR Analysis of Anti-Toxoplasma Agents,
    In: Chemistry of Phytopotentials: Health, Energy and Environmental Perspectives (2012) 131–135 ( abstract )
  • A. Agarwal, R. Mishra, S. Paliwal,
    A QSAR Study Investigating the Potential Anti-Leishmanial Activity of Cationic 2-Phenylbenzofurans,
    In: Chemistry of Phytopotentials: Health, Energy and Environmental Perspectives (2012) 137–141 ( abstract )
  • Ahmed Y. Musa, Abu Bakar Mohamad, Mohd Sobri Takriff, Ramzi T. T. Jalgham,
    Electrochemical and quantum chemical studies on phthalhydrazide as corrosion inhibitor for mild steel in 1 M HCl solution,
    Research on Chemical Intermediates 38 (2012) 453–461 ( abstract )

2011

  • Hakan Kayi,
    AM1* parameters for palladium and silver,
    Journal of Molecular Modeling 17 (2011) 2585–2600 ( abstract )
  • Pavlo O. Dral, Tatyana E. Shubina, Andreas Hirsch, Timothy Clark,
    Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation,
    ChemPhysChem 12 (2011) 2581–2589 ( abstract )
  • Pavlo O. Dral and Timothy Clark,
    Semiempirical UNO-CAS and UNO-CI: Method and Applications in Nanoelectronics,
    J. Phys. Chem. A 115 (2011) 11303–11312 ( abstract )
  • Markus Muehlbacher, Ahmed El Kerdawy, Christian Kramer, Brian Hudson, and Timothy Clark,
    Conformation-Dependent QSPR Models: logPOW,
    J. Chem. Inf. Model. 51 (2011) 2408–2416 ( abstract )
  • Gustavo de Miguel et al.,
    Triazole Bridges as Versatile Linkers in Electron Donor-Acceptor Conjugates,
    J. Am. Chem. Soc. 133 (2011) 13036–13054 ( abstract )
  • Agustin Molina-Ontoria et al.,
    [2,2']Paracyclophane-Based π-Conjugated Molecular Wires Reveal Molecular-Junction Behavior,
    J. Am. Chem. Soc. 133 (2011) 2370–2373 ( abstract )

2010

  • Norbert Hofgen et al.,
    Discovery of Imidazo[1,5-a]pyrido[3,2-e]pyrazines as a New Class of Phosphodiesterase 10A Inhibitiors,
    Journal of Medicinal Chemistry 53 (2010) 4399–4411 ( abstract )
  • Alan P. Bashall et al.,
    X-ray crystal structure, NMR parameters, and conformational study of a-aminopropanephosphonic acid,
    Heteroatom Chemistry 21 (2010) 314–325 ( abstract )
  • Stanislav R. Stoyanov et al.,
    Computational and Experimental Study of the Structure, Binding Preferences, and Spectroscopy of Nickel(II) and Vanadyl Porphyrins in Petroleum,
    J. Phys. Chem. B 114 (2010) 2180–2188 ( abstract )
  • Hakan Kayi,
    AM1* parameters for gold,
    Journal of Molecular Modeling 16 (2010) 1029–1038 ( abstract )
  • Hakan Kayi and Timothy Clark,
    AM1* parameters for manganese and iron,
    Journal of Molecular Modeling 16 (2010) 1109–1126 ( abstract )
  • Hakan Kayi and Timothy Clark,
    AM1* parameters for cobalt and nickel,
    Journal of Molecular Modeling 16 (2010) 29–47 ( abstract )

2009

  • Hakan Kayi and Timothy Clark,
    AM1* parameters for vanadium and chromium,
    Journal of Molecular Modeling 15 (2009) 1253–1269 ( abstract )
  • Hakan Kayi and Timothy Clark,
    AM1* parameters for bromine and iodine,
    Journal of Molecular Modeling 15 (2009) 295–308 ( abstract )
  • Yu Lin Zhong, Wibowo Ng, Jia-Xiang Yang and Kian Ping Loh,
    Electrostatically Self-Assembled Polyoxometalates on Molecular-Dye-Functionalized Diamond,
    Journal of the American Chemical Society 131 (2009) 18293–18298 ( abstract )

2008

  • James A. Elliott and Yasushi Shibuta,
    A semi-empirical molecular orbital study of freestanding and fullerene-encapsulated Mo nanoclusters,
    Molecular Simulation 34 (2008) 891–903 ( abstract )
  • Francesco Mercuri,
    Semiempirical calculations on the electronic properties of finite-length models of carbon nanotubes based on Clar sextet theory,
    Molecular Simulation 34 (2008) 905–908 ( abstract )
  • E. Vaganova, N. Berestetsky, S. Yitzchaik, A. Goldberg,
    Modelling of poly(4-vinyl pyridine) and poly(4-vinyl pyridine)/pyridine composites: structural and optical properties,
    Molecular Simulation 34 (2008) 981–987 ( abstract )

2007

  • Matthias O. Schmitt, Siegfried Schneider, Mark L. Nelson,
    Novel Insight into the Protonation.Deprotonation Equilibria of Tetracycline and Several Derivatives in Aqueous Solution. II. Analysis of the pH-Dependent Fluorescence Spectra by the SVD Technique,
    Zeitschrift fur Physikalische Chemie 221 (2007) 235-271 ( abstract )
  • Ismail Salama et al.,
    Structure-Selectivity Investigations of D2-Like Receptor Ligands by CoMFA and CoMSIA Guiding the Discovery of D3 Selective PET Radioligands,
    J. Med. Chem. 50 (2007) 489-500 ( abstract )
  • Anselm H. C. Horn and Timothy Clark,
    Multipole electrostatic potential derived atomic charges in NDDO-methods with spd-basis sets,
    Journal of Molecular Modeling 13 (2007) 381-392 ( abstract )
  • Cheolbeom Bae, Gwanghoon Kwag and Malcolm E. Kenney,
    Synthesis and characterization of near-infrared absorption tin octabutoxy naphthalocyanines,
    Polyhedron 26 (2007) 2810–2816 ( abstract )
  • Bingshe Xu, Yuying Hao, Xiaohong Fang, Hua Wang, and Xuguang Liu,
    Optical and electrical properties of [N,N-bis(salicylidene)-ethylenediamine]zinc as an electroluminescent material,
    Applied Physics Letters 90 (2007) 053903 ( abstract )

2006

  • Stephen F. Nelsen, Asgeir E. Konradsson, and Yoshio Teki,
    Charge-Localized Naphthalene-Bridged Bis-hydrazine Radical Cations,
    J. Am. Chem. Soc. 128 (2006) 2902-2910 ( abstract )
  • Frank R. Beierlein, Olaf G. Othersen, Harald Lanig, Siegfried Schneider, and Timothy Clark,
    Simulating FRET from Tryptophan: Is the Rotamer Model Correct?,
    J. Am. Chem. Soc. 128 (2006) 5142-5152 ( abstract )
  • Andreas H. Goller, Matthias Hennemann, Jorg Keldenich, and Timothy Clark,
    In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors,
    J. Chem. Inf. Model. 46 (2006) 648-658 ( abstract )
  • Karin Schlotter, Frank Boeckler, Harald Hubner and Peter Gmeiner,
    Fancy Bioisosteres: Novel Paracyclophane Derivatives As Super-Affinity Dopamine D3 Receptor Antagonists,
    J. Med. Chem. 49 (2006) 3628-3635 ( abstract )
  • Ismail Salama et al.,
    CoMFA and CoMSIA investigations of dopamine D3 receptor ligands leading to the prediction, synthesis, and evaluation of rigidized FAUC 365 analogues,
    Bioorganic & Medicinal Chemistry 14 (2006) 5898-5912 ( abstract )
  • Olaf G. Othersen, Harald Lanig and Timothy Clark,
    The structure of 5a,6-anhydrotetracycline and its Mg2+ complexes in aqueous solution,
    Journal of Molecular Modeling 12 (2006) 953-963 ( abstract )
  • Michael Galle, Ralph Puchta, Nico J. R. van Eikema Hommes, Rudi van Eldik,
    Rational Design of Cation Hosts - Prediction of Cation Selectivity by Quantum Chemical Calculations,
    Zeitschrift fur Physikalische Chemie 220 (2006) 511-523 ( abstract )
  • Harald Lanig et al.,
    Molecular Dynamics Simulations of the Tetracycline-repressor Protein: The Mechanism of Induction,
    Journal of Molecular Biology 359 (2006) 1125-1136 ( abstract )

2005

  • Klaus B. Stark et al.,
    Effect of Stacking and Redox State on Optical Absorption Spectra of Melanins- Comparison of Theoretical and Experimental Results,
    J. Phys. Chem. B 109 (2005) 1970-1977 ( abstract )
  • Kathrin Meindl and Timothy Clark,
    Conformations and Tautomers of 5a,6-Anhydrotetracycline,
    J. Phys. Chem. B 109 (2005) 4279-4284 ( abstract )
  • Jr-Hung Lin and Timothy Clark,
    An Analytical, Variable Resolution, Complete Description of Static Molecules and Their Intermolecular Binding Properties,
    J. Chem. Inf. Model. 45 (2005) 1010-1016 ( abstract )
  • Frank Boeckler et al.,
    CoMFA and CoMSIA Investigations Revealing Novel Insights into the Binding Modes of Dopamine D3 Receptor Agonists,
    J. Med. Chem. 48 (2005) 2492-2508 ( abstract )
  • Hartmut Schirok et al.,
    Efficient Regioselective Synthesis of 6-Amino-5-benzoyl-1-Substituted 2(1H)-Pyridinones,
    J. Org. Chem. 70 (2005) 9463-9469 ( abstract )
  • Florian Wartha, Anselm H. C. Horn, Heike Meiselbach, and Heinrich Sticht,
    Molecular Dynamics Simulations of HIV-1 Protease Suggest Different Mechanisms Contributing to Drug Resistance,
    J. Chem. Theory Comput. 1 (2005) 315-324 ( abstract )
  • A.H.C. Horn, Jr-H. Li and T. Clark,
    Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets,
    Theoretical Chemistry Accounts 114 (2005) 159-168 ( abstract )
  • Hongzhou Zhang, Xianggui Qu and Howard Ando,
    A simple method for reaction rate prediction of ester hydrolysis,
    Journal of Molecular Structure: THEOCHEM 725 (2005) 31–37 ( abstract )

2004

  • Xin Lu et al.,
    Properties of Fullerene[50] and D5h Decachlorofullerene[50]: A Computational Study,
    J. Am. Chem. Soc. 126 (2004) 14871-14878 ( abstract )
  • Stephen F. Nelsen et al.,
    Electron Transfer within 2,7-Dinitronaphthalene Radical Anion,
    J. Am. Chem. Soc. 126 (2004) 15431-15438 ( abstract )
  • A. O. Aptula, M. T. D. Cronin,
    Prediction of hERG K+ blocking potency: application of structural knowledge,
    SAR and QSAR in Environmental Research 15 (2004) 399-411 ( abstract )
  • Gudrun Schurer, Harald Lanig, and Timothy Clark,
    Aeromonas proteolytica Aminopeptidase: An Investigation of the Mode of Action Using a Quantum Mechanical/Molecular Mechanical Approach,
    Biochemistry 43 (2004) 5414-5427 ( abstract )

2003

  • Stark, K. B., Gallas, J.M., Zajac, G. W., Eisner, M., and Golab, T. J.
    Spectroscopic Study and Simulation from Recent Structural Models for Eumelanin: II. Oligomers;
    J. Phys. Chem. B 2003, 107(13), 11558-11562.
  • Stark, K. B., Gallas, J.M., Zajac, G. W., Eisner, M., and Golab, T. J.,
    Spectroscopic Study and Simulation from Recent Structural Models for Eumelanin: I Monomers, Dimers
    J. Phys. Chem. B 2003, 107(13), 3061.

2002

  • Brustle, M., Beck, B., Schindler, T., King, W., Mitchell, T., and Clark, T.,
    Descriptors, Physical Properties, and Drug-Likeness,
    J. Med. Chem.
    , 2002, 45, 3345-3355.
  • Clark, T.,
    Quantum Cheminformatics: An Oxymoron? Part 2, submitted.
  • Schurer, G., Horn, A. H. C., Gedeck, P., and Clark, T.,
    The Reaction Mechanism of Bovine Lens Leucine Aminopeptidase,
    J. Phys. Chem. B
    , 2002, 106, 8815-8830.

2000

  • Clark, T.,
    Quantum Cheminformatics: an Oxymoron?,
    in Chemical Data Analysis in the Large: The Challenge of the Automation Age,
    ed. M.Hicks, Beilstein Institute, Frankfurt, 2000, in press.
  • Andreas Goller, Ulrich-Walter Grummt,
    Implementation of an NDDO/CI/SOS approach for second-order hyperpolarizabilities,
    International Journal of Quantum Chemistry 77 (2000) 727-760 ( abstract )

1998

  • Beck, B., Horn, A., Carpenter, J. E., and Clark, T.,
    Enhanced 3D Database: A Fully Electrostatic Database of AM1-Optimized Structures,
    J. Chem. Inf. Comput. Sci. 38 (1998) 1214-1217 ( abstract )
  • Bernd Beck and U.-W. Grummt,
    Semiempirical Calculations of First-Order Hyperpolarizabilities: Testing the Performance of Different Methods in Comparison to Experiment ,
    J. Phys. Chem. B 102 (1998) 664-670 ( abstract )

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