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The top documents of magdalena-pecul

New applications and challenges for computational ROA spectroscopy
New applications and challenges for computational ROA spectroscopy
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The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment
The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment
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Solvent effects on the spin–spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations
Solvent effects on the spin–spin coupling constants of acetylene revisited: supermolecular and polarizable continuum model calculations
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Density functional theory calculation of electronic circular dichroism using London orbitals
Density functional theory calculation of electronic circular dichroism using London orbitals
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Theoretical simulation of the ROA spectra of neutral cysteine and serine
Theoretical simulation of the ROA spectra of neutral cysteine and serine
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Benchmark calculations of the shielding constants in the water dimer
Benchmark calculations of the shielding constants in the water dimer
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The effect of triple excitations in coupled cluster calculations of Raman scattering cross-sections
The effect of triple excitations in coupled cluster calculations of Raman scattering cross-sections
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The spin–spin coupling constants in the ammonia dimer
The spin–spin coupling constants in the ammonia dimer
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Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens – a Dirac–Hartree–Fock study
Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens – a Dirac–Hartree–Fock study
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Calculations of hydrogen-bond-transmitted indirect nuclear spin–spin couplings: a comparison of density-functional and ab initio methods
Calculations of hydrogen-bond-transmitted indirect nuclear spin–spin couplings: a comparison of density-functional and ab initio methods
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The geometry dependence of the spin–spin coupling constants in ethane: a theoretical study
The geometry dependence of the spin–spin coupling constants in ethane: a theoretical study
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The nuclear spin–spin coupling constants in the water dimer
The nuclear spin–spin coupling constants in the water dimer
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The nuclear spin–spin coupling constants in methanol and methylamine: geometry and solvent effects
The nuclear spin–spin coupling constants in methanol and methylamine: geometry and solvent effects
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Solvent effects on NMR spectrum of acetylene calculated by ab initio methods
Solvent effects on NMR spectrum of acetylene calculated by ab initio methods
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The influence of electrostatic and dispersion interactions on the NMR parameters of acetylene
The influence of electrostatic and dispersion interactions on the NMR parameters of acetylene
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Ab initio calculation of vibrational Raman optical activity
Ab initio calculation of vibrational Raman optical activity
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