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List of works by Christel Marian

A new pathway for the rapid decay of electronically excited adenine

scientific article published in March 2005

A quantum chemical investigation of the electronic structure of thionine

scientific article published on 02 December 2011

A theoretical study of low-lying singlet and triplet excited states of quinazoline, quinoxaline and phthalazine: insight into triplet formation

scientific article published on 01 May 2017

A theoretical study of thionine: spin–orbit coupling and intersystem crossing

scientific article published on 01 December 2012

AIScore chemically diverse empirical scoring function employing quantum chemical binding energies of hydrogen-bonded complexes

scientific article published on 3 July 2008

Ab Initio Benchmark Study of Nonadiabatic S1-S2 Photodynamics of cis- and trans-Hexatriene.

scientific article published on 3 August 2016

Ab initio investigation of the methylation and hydration effects on the electronic spectra of uracil and thymine

scientific article published on 27 March 2010

Assessment of Interstate Spin-Orbit Couplings from Linear Response Amplitudes

scientific article published on 3 January 2017

Calculating electron paramagnetic resonance g-matrices for triplet state molecules from multireference spin-orbit configuration interaction wave functions

scientific article published on 01 April 2009

Calculation of predissociation rates in O22+ by ab initio MRD-CI methods

Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation.

scientific article published on 29 January 2015

Chimeric behavior of excited thioxanthone in protic solvents: I. Experiments.

scientific article published on 10 December 2014

Chimeric behavior of excited thioxanthone in protic solvents: II. Theory.

scientific article published on 9 December 2014

Comparison of the structure and spectra of the HNO+ and NOH+ ions using ab initio SCF and CI methods

Computer-Aided Design of Luminescent Linear N-Heterocyclic Carbene Copper(I) Pyridine Complexes

scientific article published on 17 April 2019

Correction to "Cu-F Interactions between Cationic Linear N-Heterocyclic Carbene Copper(I) Pyridine Complexes and Their Counterions Greatly Enhance Blue Luminescence Efficiency"

scientific article published on 11 March 2020

Cu-F Interactions between Cationic Linear N-Heterocyclic Carbene Copper(I) Pyridine Complexes and Their Counterions Greatly Enhance Blue Luminescence Efficiency

scientific article published on 19 April 2019

DFT/MRCI Hamiltonian for odd and even numbers of electrons

scientific article published in November 2017

Diphenylhexatrienes as photoprotective agents for ultrasensitive fluorescence detection.

scientific article

Dual Photochemical Reaction Pathway in Flavin-Based Photoreceptor LOV Domain: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation

scientific article published on 19 September 2017

Electroabsorption Spectroscopy as a Tool for Probing Charge Transfer and State Mixing in Thermally Activated Delayed Fluorescence Emitters

scientific article published on 31 May 2019

Electron spin-spin coupling from multireference configuration interaction wave functions

scientific article published on 01 July 2008

Electronic coherence provides a direct proof for energy-level crossing in photoexcited lutein and beta-carotene

scientific article published on 3 September 2009

Electronically excited states of tryptamine and its microhydrated complex

scientific article published on 01 September 2006

Electron–Vibrational Coupling and Fluorescence Spectra of Tetra-, Penta-, and Hexacoordinated Chlorophylls c1 and c2

scientific article published on 30 July 2015

Erratum: "DFT/MRCI Hamiltonian for odd and even numbers of electrons" [J. Chem. Phys. 147, 194104 (2017)]

scientific article published on 01 June 2019

Erratum: "On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function" [J. Chem. Phys. 149, 164106 (2018)]

scientific article published on 01 June 2019

Excited states of thiophene: ring opening as deactivation mechanism

scientific article published on 28 September 2007

Failure of the IDA in FRET Systems at Close Inter-Dye Distances Is Moderated by Frequent Low κ2 Values

article

Four-Component Relativistic Coupled Cluster and Configuration Interaction Calculations on the Ground and Excited States of the RbYb Molecule†

scientific article published on 01 November 2009

Fully automated flexible docking of ligands into flexible synthetic receptors using forward and inverse docking strategies

scientific article published in March 2006

Imaging spectroscopy of recombination fragments of

Influence of the LOV domain on low-lying excited states of flavin: a combined quantum-mechanics/molecular-mechanics investigation

scientific article published in November 2009

Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin–orbit coupling

scientific article published on 01 May 2015

Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine

scientific article published in October 2009

Intersystem crossing driven by vibronic spin-orbit coupling: a case study on psoralen.

scientific article

Intersystem crossing rates of S1 state keto-amino cytosine at low excess energy

scientific article published in December 2015

Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy)3: a theoretical study involving multi-reference configuration interaction wavefunctions

scientific article published in March 2015

Is there a stable B2Π state for the CNO molecule?

Isolated and solvated thioxanthone: a photophysical study

scientific article published on 20 July 2011

Modulation of the La/Lb Mixing in an Indole Derivative: A Position-Dependent Study Using 4-, 5-, and 6-Fluoroindole.

scientific article published on 31 January 2017

Molecular design of two sterol 14alpha-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole

scientific article published in March 2005

New Perspectives on an Old Issue: A Comparative MS-CASPT2 and OM2-MRCI Study of Polyenes and Protonated Schiff Bases.

scientific article

Nonadiabatic photodynamics and UV absorption spectrum of all-trans-octatetraene

scientific article published on 20 January 2017

On the Photophysics of 1,6-Diphenyl-1,3,5-Hexatriene Isomers and Rotamers

scientific article published on 06 April 2011

On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory

scientific article published on 01 June 2014

On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function

scientific article published on 01 October 2018

On the performance of approximate spin–orbit Hamiltonians in light conjugated molecules: the fine-structure splitting of HC 6 H + , NC 5 H + , and NC 4 N +

article published in 1999

On the photophysics of carotenoids: a multireference DFT study of peridinin.

scientific article

Overruling the energy gap law: fast triplet formation in 6-azauracil ⬇️

scientific article published on August 3, 2010

Parallel multireference configuration interaction calculations on mini-beta-carotenes and beta-carotene

scientific article published in January 2009

Performance of the Density Functional Theory/Multireference Configuration Interaction Method on Electronic Excitation of Extended π-Systems

scientific article published on 01 September 2008

Phosphorescence or Thermally Activated Delayed Fluorescence? Intersystem Crossing and Radiative Rate Constants of a Three-Coordinate Copper(I) Complex Determined by Quantum-Chemical Methods

scientific article published on 18 July 2016

Photophysical properties of structurally and electronically modified flavin derivatives determined by spectroscopy and theoretical calculations.

scientific article published in August 2009

Photophysics of Xanthone: A Quantum Chemical Perusal

scientific article published on 06 May 2013

Photophysics of flavin derivatives absorbing in the blue-green region: thioflavins as potential cofactors of photoswitches

scientific article published on 7 February 2014

Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersystem crossing

scientific article published on 29 January 2009

Protonation effect on the electronic spectrum of tryptophan in the gas phase

QM/MM calculation of solvent effects on absorption spectra of guanine.

scientific article published in January 2010

Quantitative Structure–Property Relationships in Boron Nitrides: The 15N- and 11B Chemical Shifts

scientific article published on 01 February 2001

Quantum Chemical Investigation of the Electronic Spectra of the Keto, Enol, and Keto−Imine Tautomers of Cytosine

scientific article published on 01 September 2005

Quantum chemical investigation of hydrogen-bond strengths and partition into donor and acceptor contributions

scientific article published on 01 July 2007

Quantum-Chemical Studies on Excitation Energy Transfer Processes in BODIPY-Based Donor-Acceptor Systems

scientific article published on 10 August 2015

Redesign of the DFT/MRCI Hamiltonian

scientific article published in January 2016

Relativistic and perturbational calculations of fine structure splittings in F2and F2+

Reverse intersystem crossing in rhodamines by near-infrared laser excitation

scientific article

Rotationally Assisted Spin-State Inversion in Carbene-Metal-Amides Is an Artifact

scientific article published on 7 November 2017

SPOCK.CI: A multireference spin-orbit configuration interaction method for large molecules

scientific article published on 01 March 2006

Singlet and Triplet Excited States and Intersystem Crossing in Free-Base Porphyrin: TDDFT and DFT/MRCI Study

scientific article published on 01 February 2008

Spectroscopic and theoretical study on electronically modified chromophores in LOV domains: 8-bromo- and 8-trifluoromethyl-substituted flavins

scientific article

Spectroscopic properties of phenolic and quinoid carotenoids: a combined theoretical and experimental study

scientific article published on 15 December 2008

Spin-Vibronic Mechanism for Intersystem Crossing

scientific article published on 20 March 2018

Spin-forbidden transitions in flavone

scientific article published on 22 January 2009

Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene

scientific article

Structure analyses of Ba-silicate glasses

Structure-Emission Property Relationships in Cyclometalated Pt(II) β-Diketonate Complexes

scientific article published on 25 April 2019

T1, T2 state energies and electron affinities of small α,ω-diphenylpolyenes investigated by anion photodetachment photoelectron spectroscopy and excited-state theory

scientific article published on 16 June 2011

Tautomers and electronic states of jet-cooled 2-aminopurine investigated by double resonance spectroscopy and theory

scientific article published on 15 July 2005

The 15N chemical shifts in mixed NB2Si and NBSi2 environments of Si3B3N7—A theoretical investigation

scientific article published on 26 January 2006

The Influence of Excess Ammonia on the Mechanism of the Reaction of Boron Trichloride with Ammonia—An Ab Initio Molecular Dynamics Study

The UVA response of enolic dibenzoylmethane: beyond the static approach

scientific article published on 01 June 2019

The electronic spectrum of protonated adenine: theory and experiment

scientific article

The guanine tautomer puzzle: quantum chemical investigation of ground and excited states

scientific article

The photophysics of alloxazine: a quantum chemical investigation in vacuum and solution

scientific article

The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters

scientific article published on 01 April 2010

The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI

scientific article published on 01 October 2019

Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: A comparison between wave-function theory and density functional theory

scientific article published on 01 December 2007

Thermal and solvent effects on the triplet formation in cinnoline

scientific article

Thioxanthone in apolar solvents: ultrafast internal conversion precedes fast intersystem crossing.

scientific article published in March 2016

Thioxanthone: on the shape of the first absorption band

scientific article published on 7 July 2010

Throwing light on dark states of α-oligothiophenes of chain lengths 2 to 6: radical anion photoelectron spectroscopy and excited-state theory

scientific article published on 03 May 2011

Time-dependent approach to spin-vibronic coupling: implementation and assessment

scientific article published in March 2014

Time-dependent approaches for the calculation of intersystem crossing rates

scientific article published on 01 April 2011

Towards an understanding of the singlet-triplet splittings in conjugated hydrocarbons: azulene investigated by anion photoelectron spectroscopy and theoretical calculations.

scientific article

Transient spectroscopy of UV excited flavone: Triplet–triplet absorption and comparison with theory

UV excitation and radiationless deactivation of imidazole

scientific article published in January 2009

Ultrafast deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe(2,2'-bipyridine)3]2+.

scientific article published on 7 November 2013

Ultrafast dynamics in thiophene investigated by femtosecond pump probe photoelectron spectroscopy and theory

scientific article

Understanding the luminescence properties of Cu(I) complexes: a quantum chemical perusal

scientific article published on 19 October 2020

Vibronic absorption, fluorescence, and phosphorescence spectra of psoralen: a quantum chemical investigation

scientific article published on 27 March 2006

Visible Light-Induced Homolytic Cleavage of Perfluoroalkyl Iodides Mediated by Phosphines

scientific article published on 01 April 2020

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