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A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations
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Outgoing claims: the papers this work cites, builds on, or argues with.
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 6d elements Rf–Cn
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A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?
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Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction
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A look at bonds and bonding
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Electronic structure theory to decipher the chemical bonding in actinide systems
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A regression approach to accurate interaction energies using topological descriptors
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Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S′-Au4′ (n = 2–5)
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Size evolution study on the electronic and optical properties of gold-cluster complexes Au4 -S- CnH2n - S′ - Au4′ (n = 2–5)
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Theoretical chemistry of gold. II
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Approximation of the exchange-correlation Kohn–Sham potential with a statistical average of different orbital model potentials
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Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians
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Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth
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Click Reaction Driven, Highly Fluorescent Dinuclear Organogold(I) Complex Exhibits a Dual Role: A Rare Au···H Interaction and an Antiproliferative Agent
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QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations
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Relativistic Effects on the Topology of the Electron Density
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Do the Structural Changes Defined by the Electron Density Topology Necessarily Affect the Picture of the Bonding?
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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A scale of directional substituent polarizability parameters from ab initio calculations of polarizability potentials
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Revealing non-covalent interactions in solids: NCI plots revisited
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The gold–hydrogen bond, Au–H, and the hydrogen bond to gold, Au⋯H–X
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Persistent homology analysis of ion aggregations and hydrogen-bonding networks
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A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions
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Persistent homology analysis of osmolyte molecular aggregation and their hydrogen-bonding networks
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The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
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Geometry optimizations in the zero order regular approximation for relativistic effects
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Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials
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Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions
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Evidence for genuine hydrogen bonding in gold(I) complexes
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Spin-orbit coupling effects in gold clusters: The case of Au13
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Introduction to Relativistic Quantum Chemistry
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Generalized Gradient Approximation Made Simple
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Nobel Lecture: Quantum chemical models
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Topology-Controlled Volume Rendering
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Relativistic Effects in Chemistry: More Common Than You Thought
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Improved understanding of aqueous solubility modeling through topological data analysis
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A new topological descriptor for water network structure
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Recent Trends in Group 11 Hydrogen Bonding
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Topological Data Analysis of Breast Cancer Using the Mapper Algorithm
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Topological Data Analysis in Materials Science: Principles, Machine Learning Integration, and Application Landscapes
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Topological analysis of interaction patterns in cancer-specific gene regulatory network: persistent homology approach
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Topological data analysis of vortices in the magnetically-induced current density in LiH molecule
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The DIRAC code for relativistic molecular calculations
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TopoMap: A 0-dimensional Homology Preserving Projection of High-Dimensional Data
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Principal Geodesic Analysis of Merge Trees (and Persistence Diagrams)
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Parallel Computation of Piecewise Linear Morse-Smale Segmentations
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Wasserstein Dictionaries of Persistence Diagrams
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