Accurate prediction of higher-level electronic structure energies for large databases using neural networks, Hartree–Fock energies, and small subsets of the database: The Journal of Chemical Physics: Vol 131, No 12
Frontier orbital consistent quantum capping potential (FOC-QCP) for bulky ligand of transition metal complexes. | Semantic Scholar
NANO266 - Lecture 3 - Beyond the Hartree-Fock Approximation
Consistent scheme for computing standard hydrogen electrode and redox potentials - Matsui - 2013 - Journal of Computational Chemistry - Wiley Online Library
Correlated Ab Initio Calculations: Tutorial and Assignments
A comparison of how the bond correlation energy changes between MP2 and... | Download Table
Molecules | Free Full-Text | Symmetry Breaking of B2N(−, 0, +): An Aspect of the Electric Potential and Atomic Charges | HTML
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Water Dimer — KressWorks Institute
Multicoefficient Density Functional Theory WeiPing Hu Department of
PDF) A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two-Particle Density-Matrices of MP4SDQ and CCSD
Water Dimer — KressWorks Institute
Theoretical and computational studies of organometallic reactions: successful or not? - Sakaki - 2010 - The Chemical Record - Wiley Online Library
The potential energy as a function of the O-O bond distance for the HF/... | Download Scientific Diagram
An exploration of electronic structure and nuclear dynamics in tropolone. I. The X̃A11 ground state: The Journal of Chemical Physics: Vol 124, No 20
Benchmark theoretical study of the electric polarizabilities of naphthalene, anthracene, and tetracene: The Journal of Chemical Physics: Vol 138, No 2
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT? - Abstract - Europe PMC
Support vector machine regression (LS-SVM)—an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data? - Physical Chemistry Chemical Physics (RSC Publishing)
Coefficient tree for MCG2. | Download Scientific Diagram
Simplification of the CBS-QB3 method for
Accurate binding energies of ammonia clusters and benchmarking of hybrid DFT functionals - ScienceDirect
