Lista de obras - Wolfgang Eisfeld - Dominio Público Uruguay

A new fluorescent calix crown ether: synthesis and complex formation with alkali metal ions

artículo científico publicado en 2008

A new method to generate spin-orbit coupled potential energy surfaces: effective relativistic coupling by asymptotic representation

artículo científico publicado en 2012

Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals

artículo científico publicado en 2005

Addition reactions and redox esterifications of carbonyl compounds by N-heterocyclic carbenes of indazole

artículo científico publicado en 2007

An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method

artículo científico publicado en 2017

Are helionitronium trications stable?

artículo científico publicado en 2002

Atmospheric oxidation mechanism of hydroxymethyl hydroperoxide.

artículo científico publicado en 2009

Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces.

artículo científico publicado en 2016

Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH)

scientific article published on 01 March 2006

Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.

artículo científico publicado en 2013

Development of multi-mode diabatic spin-orbit models at arbitrary order.

artículo científico publicado en 2016

Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3

scientific article published on 01 October 2019

Effects of higher order Jahn-Teller coupling on the nuclear dynamics

scientific article published on 01 March 2004

Excited states and photodissociation of hydroxymethyl hydroperoxide

artículo científico publicado en 2008

Experimental and theoretical study of the electronic spectrum of the methylene amidogen radical (H2CN): verification of the 2A1 <-- 2B2 assignment

scientific article published on 01 June 2006

Full-dimensional diabatic potential energy surfaces including dissociation: the ²E″ state of NO₃.

artículo científico publicado en 2014

Higher order (A+E) multiply sign in circle e pseudo-Jahn-Teller coupling.

artículo científico publicado en 2005

Highly accurate determination of the electron affinity of ${\rm SF}_{6}$ SF 6 and analysis of structure and photodetachment spectrum of ${\rm SF}^{-}_{6}$ SF 6− ⬇️

artículo científico publicado el 7 de febrero de 2011

Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces

scientific article published on 01 November 2018

Photoionization-induced dynamics of ammonia:Ab initiopotential energy surfaces and time-dependent wave packet calculations for the ammonia cation

artículo científico publicado en 2006

Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates

artículo científico publicado en 2008

Quantum dynamics and geometric phase in E⊗e Jahn-Teller systems with general Cnv symmetry

scientific article published on 01 August 2019

Resonance Raman spectrum of the solvated electron in methanol: simulation within a cluster model

artículo científico publicado en 2006

Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical

artículo científico publicado en 2007

Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation

artículo científico publicado en 2012

Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical

artículo científico publicado en 2009

Theoretical investigation of ground and excited states of the methylene amidogene radical (H(2)CN)

scientific article published on 01 April 2004

Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF5CF3.

artículo científico publicado en 2005

Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)

scientific article published on 01 March 2005

Toward spin-orbit coupled diabatic potential energy surfaces for methyl iodide using effective relativistic coupling by asymptotic representation

artículo científico publicado en 2013

Vibronic eigenstates and the geometric phase effect in the 2E″ state of NO3.

artículo científico publicado en 2017

Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 → HX + CH3 reactions: Neural network potentials for X = Cl

scientific article published on 01 June 2019

Lista de obras de Wolfgang Eisfeld

A new fluorescent calix crown ether: synthesis and complex formation with alkali metal ions

A new method to generate spin-orbit coupled potential energy surfaces: effective relativistic coupling by asymptotic representation

Ab initio calculation of electronic absorption spectra and ionization potentials of C3H3 radicals

Addition reactions and redox esterifications of carbonyl compounds by N-heterocyclic carbenes of indazole

An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method

Are helionitronium trications stable?

Atmospheric oxidation mechanism of hydroxymethyl hydroperoxide.

Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces.

Calculation of the vibrationally resolved electronic absorption spectrum of the propargyl radical (H2CCCH)

Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.

Development of multi-mode diabatic spin-orbit models at arbitrary order.

Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3

Effects of higher order Jahn-Teller coupling on the nuclear dynamics

Excited states and photodissociation of hydroxymethyl hydroperoxide

Experimental and theoretical study of the electronic spectrum of the methylene amidogen radical (H2CN): verification of the 2A1 <-- 2B2 assignment

Full-dimensional diabatic potential energy surfaces including dissociation: the ²E″ state of NO₃.

Higher order (A+E) multiply sign in circle e pseudo-Jahn-Teller coupling.

Highly accurate determination of the electron affinity of ${\rm SF}_{6}$ SF 6 and analysis of structure and photodetachment spectrum of ${\rm SF}^{-}_{6}$ SF 6− ⬇️

Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces

Photoionization-induced dynamics of ammonia:Ab initiopotential energy surfaces and time-dependent wave packet calculations for the ammonia cation

Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates

Quantum dynamics and geometric phase in E⊗e Jahn-Teller systems with general Cnv symmetry

Resonance Raman spectrum of the solvated electron in methanol: simulation within a cluster model

Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical

Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation

Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical

Theoretical investigation of ground and excited states of the methylene amidogene radical (H(2)CN)

Theoretical investigation of the absorption and ionization spectrum of the super greenhouse gas SF5CF3.

Theoretical study of the photodetachment spectrum of the methylene amidogene anion (H2CN-)

Toward spin-orbit coupled diabatic potential energy surfaces for methyl iodide using effective relativistic coupling by asymptotic representation

Vibronic eigenstates and the geometric phase effect in the 2E″ state of NO3.

Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 → HX + CH3 reactions: Neural network potentials for X = Cl