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A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃2B1 ← X̃1A1 Photoelectron Spectrum of Difluoromethane.

artículo científico publicado en 2017

A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems

artículo científico publicado en 2017

Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis-trans isomerization of HOPO

scientific article published on 01 May 2020

Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S1← S0 vibronic absorption spectrum of formaldehyde

scientific article published on 01 March 2020

Accurate Vibrational Configuration Interaction Calculations on Diborane and Its Isotopologues

scientific article published on 04 April 2019

Advances in vibrational configuration interaction theory ‐ part 1: Efficient calculation of vibrational angular momentum terms

artículo científico publicado en 2021

Advances in vibrational configuration interaction theory ‐ part 2: Fast screening of the correlation space

artículo científico publicado en 2021

Crystal Field Splittings in Lanthanide Complexes: Inclusion of Correlation Effects beyond Second Order Perturbation Theory

scientific article published on 03 July 2018

Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes

artículo científico publicado en 2017

Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes.

artículo científico publicado en 2017

Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules

artículo científico publicado en 2019

Quantum chemical rovibrational analysis of aminoborane and its isotopologues

artículo científico publicado en 2022

Refined analysis of the X̃ 2A2←X̃ 1A1 photoelectron spectrum of furan

artículo científico publicado en 2018

Rigorous use of symmetry within the construction of multidimensional potential energy surfaces

artículo científico publicado en 2018

The Molpro quantum chemistry package

scientific article published on 01 April 2020

Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules

artículo científico publicado en 2020

Vibrational analysis of methyl cation-Rare gas atom complexes: CH3 +-Rg (Rg = He, Ne, Ar, Kr)

artículo científico publicado en 2019

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