Mark Gordon
0000-0001-6893-553X
35 papers found
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Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical Intersections
A Quasi-Atomic Analysis of Three-Center Two-Electron Zr–H–Si Interactions
Solvation of the Glycyl Radical
Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation
Benchmarking of the R–7 Anisotropic Dispersion Energy Term on the S22 Dimer Test Set
Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set
Quasi-Atomic Bonding Analysis of Xe-Containing Compounds
Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses
Dispersion Interactions in QM/EFP
Effect of Boron Clusters on the Ignition Reaction of HNO3 and Dicynanamide-Based Ionic Liquids
Can Orbitals Really Be Observed in Scanning Tunneling Microscopy Experiments?
Dispersion Interactions in Water Clusters
Relativisticab InitioAccurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li–Xe
Multipole Moments in the Effective Fragment Potential Method
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data
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