Concepedia
TrAC Trends in Analytical Chemistry · 2019 · 56 citations · 44 references
EngineeringMaterials EngineeringMaterials ScienceBiosensorsNanomaterialsSensorsNanomaterial-based BiosensorsNanoparticle CharacterizationNanosensorsHoney Bee ToxicologyNanoparticle-based SensingNanoparticles
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 23.1K citations
Natural Sciences, Chemistry, Physics +16
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations
Natural Sciences, Chemistry, Physics +10
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.5K citations
Natural Sciences, Chemistry, Physics +15
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
Vincenzo Barone, Maurizio Cossi · The Journal of Physical Chemistry A · 1998 · 10K citations
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
Maurizio Cossi, Nadia Rega, Giovanni Scalmani et al. · Journal of Computational Chemistry · 2003 · 7.9K citations
Natural Sciences, Chemistry, Computational Chemistry +14