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Comparison of Fundamental and Harmonic Frequencies of First-Row Closed-Shell Diatomics Calculated Using Full ab Initio Methods and Composite Methods
Bound State Potential Energy Surface Construction: Ab Initio Zero-Point Energies and Vibrationally Averaged Rotational Constants
Modelling potential energy surfaces for small clusters using Shepard interpolation with Gaussian-form nodal functions
When are Many-Body Effects Significant?
Energy-Based Molecular Fragmentation Methods
A DFT, TDDFT and QTAIM study of the acridine pincer ligand-based Ru(II) and Rh(III) complexes: detailed analysis of the metal-F bonding
Capture rates for collisions of C (3Pj) and Ge (1S) with unsaturated hydrocarbons
Potential energy surfaces and dynamics for the reactions between C(3P) and H3+(1A1′)
The Microwave Spectrum, Structure, and Ring-Puckering of the Cyclic Dipeptide Diketopiperazine
Improving on equilibrium isotropic nuclear shielding constants
Potential energy surface for the reactions BeH2+HBeH+H2
Ab initio NMR chemical-shift calculations based on the combined fragmentation method
Learning to interpolate molecular potential energy surfaces with confidence: A Bayesian approach
Modeling the Maillard Reaction: Schiff Base Formation
First Principles NMR Calculations by Fragmentation
Comparing Vibrationally Averaged Nuclear Shielding Constants by Quantum Diffusion Monte Carlo and Second-Order Perturbation Theory
