Concepedia
Structural Chemistry · 2018 · 47 citations · 35 references
Chemical EngineeringEngineeringGlobal Reactivity DescriptorsDft/tddft StudyNatural SciencesCoordination ComplexSpectra-structure CorrelationMolecular ComplexComputational ChemistryQuantum ChemistryChemistryFrontier Orbitals
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 28.5K citations
The ORCA program system
Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 12.5K citations
Engineering, Theoretical Inorganic Chemistry, System Programming +21
Relativistic total energy using regular approximations
Erik van Lenthe, Evert Jan Baerends, J. G. Snijders · The Journal of Chemical Physics · 1994 · 3.2K citations
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Lars Goerigk, Stefan Grimme · Physical Chemistry Chemical Physics · 2011 · 2K citations
Chemical Kinetics, Engineering, Density Functionals +18
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
Dimitrios A. Pantazis, Xian-Yang Chen, Clark R. Landis et al. · Journal of Chemical Theory and Computation · 2008 · 1.3K citations
Engineering, Electron Diffraction, Computational Chemistry +16