Theoretical And Computational Chemistry


Ontology type: rdfs:Resource  | skos:Concept     


Concept Info

NAME

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Latest Publications max 20 shown

  • 2019-12 Hopf bifurcation of a heroin model with time delay and saturated treatment function in ADVANCES IN DIFFERENCE EQUATIONS
  • 2019-12 Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor in SCIENTIFIC REPORTS
  • 2019-12 Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach in ALGORITHMS FOR MOLECULAR BIOLOGY
  • 2019-12 Pattern Learning Electronic Density of States. in SCIENTIFIC REPORTS
  • 2019-12 Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory in SCIENTIFIC REPORTS
  • 2019-12 Machine learning coarse grained models for water in NATURE COMMUNICATIONS
  • 2019-12 An investigation into non-covalent functionalization of a single-walled carbon nanotube and a graphene sheet with protein G:A combined experimental and molecular dynamics study in SCIENTIFIC REPORTS
  • 2019-12 Organic piezoelectric materials: milestones and potential in NPG ASIA MATERIALS
  • 2019-12 Probing the Behaviour of Cas1-Cas2 upon Protospacer Binding in CRISPR-Cas Systems using Molecular Dynamics Simulations in SCIENTIFIC REPORTS
  • 2019-12 Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4. in SCIENTIFIC REPORTS
  • 2019-12 Crystal Correlation Of Heterocyclic Imidazo[1,2-a]pyridine Analogues and Their Anticholinesterase Potential Evaluation in SCIENTIFIC REPORTS
  • 2019-12 Exploring designability of electrostatic complementarity at an antigen-antibody interface directed by mutagenesis, biophysical analysis, and molecular dynamics simulations in SCIENTIFIC REPORTS
  • 2019-12 Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation in NATURE COMMUNICATIONS
  • 2019-12 Intrinsic molecular insights to enhancement of biogas production from kitchen refuse using alkaline-microwave pretreatment. in SCIENTIFIC REPORTS
  • 2019-12 A computational study of Anthracyclines interacting with lipid bilayers: Correlation of membrane insertion rates, orientation effects and localisation with cytotoxicity in SCIENTIFIC REPORTS
  • 2019-12 Interaction-disorder-driven characteristic momentum in graphene, approach of multi-body distribution functions in SCIENTIFIC REPORTS
  • 2019-12 Origins of All-Optical Generation of Plasmons in Graphene in SCIENTIFIC REPORTS
  • 2019-12 Thermal Conductivity of Two Types of 2D Carbon Allotropes: a Molecular Dynamics Study in NANOSCALE RESEARCH LETTERS
  • 2019-12 Predicting the phase diagram of solid carbon dioxide at high pressure from first principles in NPJ QUANTUM MATERIALS
  • 2019-12 Versatile electrification of two-dimensional nanomaterials in water. in NATURE COMMUNICATIONS
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    HOW TO GET THIS DATA PROGRAMMATICALLY:

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    curl -H 'Accept: application/ld+json' 'https://purl.org/au-research/vocabulary/anzsrc-for/2008/0307'

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    curl -H 'Accept: application/n-triples' 'https://purl.org/au-research/vocabulary/anzsrc-for/2008/0307'

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    curl -H 'Accept: application/rdf+xml' 'https://purl.org/au-research/vocabulary/anzsrc-for/2008/0307'


     

    This table displays all metadata directly associated to this object as RDF triples.

    159 TRIPLES      7 PREDICATES      13 URIs      3 LITERALS

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