Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit

CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study

(2015) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes

(2014) Farhod Nozirov et al.   JOURNAL OF CHEMICAL PHYSICS

Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets

(2014) Frank Jensen   Journal of Chemical Theory and Computation

Theoretical prediction of structural, vibrational and NMR parameters of plastic optical fiber (POF) material precursors. Cis and trans perhydro- and perfluoro-2-methylene-4,5-dimethyl-1,3-dioxolanes

(2014) Farhod Nozirov et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Electron Delocalization in Polyenes: A Semiexperimental Equilibrium Structure for (3E)-1,3,5-Hexatriene and Theoretical Structures for (3Z,5Z)-, (3E,5E)-, and (3E,5Z)-1,3,5,7-Octatetraene

(2014) Norman C. Craig et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DFT calculations of structures, 13C NMR chemical shifts and Raman RBM mode of simple models of ultra small diameter (4,0) zigzag hydroxylated single wall carbon nanotubes

(2012) Teobald Kupka et al.   SYNTHETIC METALS

Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn–Sham basis set limit

(2012) Małgorzata A. Broda et al.   VIBRATIONAL SPECTROSCOPY

Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations

(2011) Aneta Buczek et al.   JOURNAL OF MOLECULAR MODELING

Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets

(2011) Aneta Buczek et al.   JOURNAL OF MOLECULAR MODELING

Coordination of Methanol Clusters to Benzene: A Computational Study

(2011) Gergely Matisz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Convergence of Nuclear Magnetic Shieldings in the Kohn−Sham Limit for Several Small Molecules

(2010) Teobald Kupka et al.   Journal of Chemical Theory and Computation

Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets

(2010) Aneta Buczek et al.   JOURNAL OF MOLECULAR MODELING

Benchmark calculations for molecules in the gas phase: State-of-the-art coupled-cluster computations

(2009) Cristina Puzzarini et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches†

(2009) Cristina Puzzarini   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and theoretical studies on corals. I. Toward understanding the origin of color in precious red corals from Raman and IR spectroscopies and DFT calculations

(2009) Teobald Kupka et al.   JOURNAL OF RAMAN SPECTROSCOPY

The impact of approximate VSCF schemes and curvilinear coordinates on the anharmonic vibrational frequencies of formamide and thioformamide

(2008) M. Bounouar et al.   CHEMICAL PHYSICS

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Complete basis set B3LYP NMR calculations of CDCl3solvent's water fine spectral details

(2008) Teobald Kupka   MAGNETIC RESONANCE IN CHEMISTRY