Christel Marian
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German chemist
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Christel Marianchemistry Degrees
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Organic Chemistry
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Chemistry
Why Is Christel Marian Influential?
(Suggest an Edit or Addition)According to Wikipedia, Christel Maria Marian is a German chemist. She is a full professor and the director of the institute of theoretical and computational chemistry at the University of Düsseldorf. Education and professional life Marian studied chemistry in Cologne and Bonn. She finished her doctorate in Theoretical Chemistry at the University of Bonn under the supervision of Sigrid D. Peyerimhoff in 1980. She did a postdoc in the Theoretical Physics Department of Stockholm University in the group of Per E. M. Siegbahn. She completed her habilitation at the University of Bonn in 1991. In 2001, she joined the University of Düsseldorf as a full professor. Between 2011 and 2015, she was Dean of the Mathematical and Natural Science Faculty at the University of Düsseldorf.
Christel Marian's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- A mean-field spin-orbit method applicable to correlated wavefunctions (1996) (817)
- Spin–orbit coupling and intersystem crossing in molecules (2012) (520)
- Spin-Vibronic Mechanism for Intersystem Crossing. (2018) (386)
- A new pathway for the rapid decay of electronically excited adenine. (2005) (180)
- Performance of the Density Functional Theory/Multireference Configuration Interaction Method on Electronic Excitation of Extended π-Systems. (2008) (148)
- The guanine tautomer puzzle: quantum chemical investigation of ground and excited states. (2007) (139)
- Ultrafast deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe(2,2'-bipyridine)3]2+. (2013) (136)
- Calculation of spin-forbidden radiative transitions using correlated wavefunctions: Lifetimes of b1Σ+, a1Δ states in O2, S2 and SO (1984) (129)
- Spin‐orbit coupling of DFT/MRCI wavefunctions: Method, test calculations, and application to thiophene (2002) (125)
- Quantum chemical investigation of the electronic spectra of the keto, enol, and keto-imine tautomers of cytosine. (2005) (122)
- The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction (2001) (115)
- Time-dependent approaches for the calculation of intersystem crossing rates. (2011) (115)
- Mechanism of the Triplet-to-Singlet Upconversion in the Assistant Dopant ACRXTN (2016) (112)
- Singlet and triplet excited states and intersystem crossing in free-base porphyrin: TDDFT and DFT/MRCI study. (2008) (106)
- A new mean-field and ECP-based spin-orbit method. Applications to Pt and PtH (1996) (106)
- Intersystem crossing driven by vibronic spin-orbit coupling: a case study on psoralen. (2007) (103)
- Protonation effect on the electronic spectrum of tryptophan in the gas phase (2004) (94)
- Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine. (2009) (93)
- Parallel multireference configuration interaction calculations on mini-beta-carotenes and beta-carotene. (2009) (92)
- SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules. (2006) (91)
- The photophysics of flavins: What makes the difference between gas phase and aqueous solution? (2008) (84)
- Redesign of the DFT/MRCI Hamiltonian. (2016) (81)
- Spin‐Orbit Coupling in Molecules (2001) (78)
- The electronic spectrum of protonated adenine: theory and experiment. (2005) (75)
- Excited states of thiophene: ring opening as deactivation mechanism. (2008) (74)
- Cyclic (amino)(aryl)carbenes (CAArCs) enter the field of chromophore ligands - Expanded π system leads to unusually deep red emitting CuI compounds. (2020) (74)
- Efficient generation of matrix elements for one-electron spin–orbit operators (2005) (72)
- Ab initio CI calculation of O2 + predissociation phenomena induced by a spin-orbit coupling mechanism (1982) (66)
- Time-dependent approach to spin-vibronic coupling: implementation and assessment. (2014) (62)
- AB INITIO CALCULATION OF SPIN–ORBIT EFFECTS IN MOLECULES INCLUDING ELECTRON CORRELATION (1995) (62)
- Electronic coherence provides a direct proof for energy-level crossing in photoexcited lutein and beta-carotene. (2009) (62)
- Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy)3: a theoretical study involving multi-reference configuration interaction wavefunctions. (2015) (61)
- Electronic excitation and singlet-triplet coupling in uracil tautomers and uracil-water complexes (2002) (61)
- Rotationally Assisted Spin-State Inversion in Carbene-Metal-Amides Is an Artifact. (2017) (60)
- The DFT/MRCI method (2018) (58)
- Photophysical properties of structurally and electronically modified flavin derivatives determined by spectroscopy and theoretical calculations. (2009) (58)
- Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: a comparison between wave-function theory and density functional theory. (2007) (57)
- Bonding and electronic structure in diatomic ThO: Quasirelativistic effective core potential calculations (1988) (56)
- UV excitation and radiationless deactivation of imidazole. (2009) (55)
- Empirical two-body potential for solid silicon nitride, boron nitride, and borosilazane modifications (2000) (55)
- Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene (2008) (53)
- QM/MM calculation of solvent effects on absorption spectra of guanine (2010) (52)
- Tautomers and electronic states of jet-cooled 2-aminopurine investigated by double resonance spectroscopy and theory. (2005) (50)
- Ab initio investigation of the methylation and hydration effects on the electronic spectra of uracil and thymine. (2010) (50)
- On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory. (2014) (49)
- On the photophysics of carotenoids: a multireference DFT study of peridinin. (2013) (49)
- Structure analyses of Ba-silicate glasses (2002) (48)
- Vibronic absorption, fluorescence, and phosphorescence spectra of psoralen: a quantum chemical investigation. (2006) (47)
- On the performance of approximate spin–orbit Hamiltonians in light conjugated molecules: the fine-structure splitting of HC6H+, NC5H+, and NC4N+ (1999) (47)
- Phosphorescence or Thermally Activated Delayed Fluorescence? Intersystem Crossing and Radiative Rate Constants of a Three-Coordinate Copper(I) Complex Determined by Quantum-Chemical Methods. (2016) (47)
- Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation. (2015) (46)
- Influence of the LOV domain on low-lying excited states of flavin: a combined quantum-mechanics/molecular-mechanics investigation. (2009) (46)
- Spin−Orbit Coupling Patterns Induced by Twist and Pyramidalization Modes in C2H4: A Quantitative Study and a Qualitative Analysis (1998) (45)
- Determination of the radiative lifetimes of the b1Σ+ and a1Δ states in NH by ab initio methods (1985) (45)
- Understanding and Controlling Intersystem Crossing in Molecules. (2021) (45)
- AB initio calculation of the zero-field splittings of the X3Σg− and B3Πg,i states of the S2 molecule (1982) (43)
- Climbing up the Ladder: Intermediate Triplet States Promote the Reverse Intersystem Crossing in the Efficient TADF Emitter ACRSA (2017) (43)
- Ultrafast dynamics in thiophene investigated by femtosecond pump probe photoelectron spectroscopy and theory. (2008) (43)
- The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters. (2010) (41)
- Persistent Room Temperature Phosphorescence from Triarylboranes: A Combined Experimental and Theoretical Study (2020) (41)
- Thermal and solvent effects on the triplet formation in cinnoline. (2014) (40)
- Molecular design of two sterol 14α-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole (2005) (39)
- Four-component relativistic coupled cluster and configuration interaction calculations on the ground and excited states of the RbYb molecule. (2009) (38)
- Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part I (1999) (37)
- Multireference and relativistic effects in NiH (1989) (36)
- On the electronic structure of NOH (hyponitrous acid monomer) in the ground state (1979) (35)
- Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin-orbit coupling. (2015) (35)
- Investigation of electron correlation on the theoretical prediction of zero-field splittings of 2Π molecular states (1982) (34)
- Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit method (2003) (34)
- AIScore Chemically Diverse Empirical Scoring Function Employing Quantum Chemical Binding Energies of Hydrogen-Bonded Complexes (2008) (34)
- Ab initio study of the vibronic spectrum in the X 2Π electronic state of HCCS (2001) (34)
- Theoretical study of the spectra of CuH and CuD (1991) (33)
- Quasirelativistic calculation of the vibronic spectra of NiH and NiD (1990) (33)
- The photophysics of alloxazine: a quantum chemical investigation in vacuum and solution. (2009) (33)
- Cu-F Interactions between Cationic Linear N-Heterocyclic Carbene Copper(I) Pyridine Complexes and Their Counterions Greatly Enhance Blue Luminescence Efficiency. (2019) (33)
- Throwing light on dark states of α-oligothiophenes of chain lengths 2 to 6: radical anion photoelectron spectroscopy and excited-state theory. (2011) (33)
- An extrapolation scheme for spin–orbit configuration interaction energies applied to the ground and excited electronic states of thallium hydride (1997) (32)
- Theoretical study of the low-lying excited states of β-carotene isomers by a multireference configuration interaction method (2010) (31)
- Chimeric behavior of excited thioxanthone in protic solvents: I. Experiments. (2014) (31)
- The fine-structure splitting of the thallium atomic ground state: LS- versus jj-coupling (1996) (30)
- Theoretical study of the electronic spectrum of the CoH molecule (1993) (30)
- A quantum chemical investigation of the electronic structure of thionine (2012) (30)
- Study of the dependence of spin-orbit matrix elements on AO basis set composition for inner and valence shells: Results for the multiplet splitting of X 3Σ− and C 3Π of SO and X 2Π in SO+ (1983) (30)
- Intersystem crossing rates of S1 state keto-amino cytosine at low excess energy. (2015) (30)
- Photophysics of xanthone: a quantum chemical perusal. (2013) (30)
- Effects of protonation and deprotonation on the excitation energies of lumiflavin (2008) (29)
- Overruling the energy gap law: fast triplet formation in 6-azauracil. (2010) (29)
- ADSORPTION OF CO ON TIO2 (110) STUDIED BY MEANS OF A CLUSTER MODEL SURROUNDED BY MULTIPOLES OBTAINED FROM SLAB CALCULATIONS (1996) (28)
- Photophysics of phenalenone: quantum-mechanical investigation of singlet-triplet intersystem crossing. (2009) (27)
- Thioxanthone in apolar solvents: ultrafast internal conversion precedes fast intersystem crossing. (2016) (27)
- On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function. (2018) (27)
- Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies (2006) (26)
- Spin-forbidden transitions in the presence of an intersystem crossing: application to the b1Σ+ state in OH+ (1987) (26)
- Relativistic all-electron ab initio calculations on the platinum hydride molecule (1994) (26)
- Isolated and solvated thioxanthone: a photophysical study. (2011) (26)
- Chimeric behavior of excited thioxanthone in protic solvents: II. Theory. (2014) (25)
- Electronically excited states of tryptamine and its microhydrated complex. (2006) (25)
- On the photophysics of four heteroleptic iridium(III) phenylpyridyl complexes investigated by relativistic multi-configuration methods (2015) (24)
- Theoretical and experimental studies of radiative lifetimes of excited electronic states in CO (1989) (24)
- A theoretical study of thionine: spin-orbit coupling and intersystem crossing. (2012) (24)
- Calculation of potential energy curves for Rb2 including relativistic effects (2003) (23)
- Electron spin-spin coupling from multireference configuration interaction wave functions. (2008) (22)
- Quantum-Chemical Studies on Excitation Energy Transfer Processes in BODIPY-Based Donor-Acceptor Systems. (2015) (22)
- Ab initio study on the isomers HNO + and NOH + . vertical spectra and heat of formation (1979) (22)
- A general procedure for the theoretical study of the Λ-doubling (1988) (22)
- The photophysics of pyranthione: a theoretical investigation focussing on spin-forbidden transitions (2001) (22)
- Electronic excitation spectra and singlet–triplet coupling in psoralen and its sulfur and selenium analogs (2004) (22)
- Diphenylhexatrienes as photoprotective agents for ultrasensitive fluorescence detection. (2010) (22)
- Ab initio study of the vibronic and spin–orbit structure in the X 2Π electronic state of CCCH (2003) (21)
- The photophysics of 7H-adenine: A quantum chemical investigation including spin–orbit effects☆ (2008) (21)
- Electroabsorption Spectroscopy as a Tool for Probing Charge Transfer and State Mixing in Thermally Activated Delayed Fluorescence Emitters (2019) (21)
- Quantum chemical investigation of hydrogen‐bond strengths and partition into donor and acceptor contributions (2007) (20)
- Spinor optimization for a relativistic spin-dependent CASSCF program (1997) (20)
- The g-tensor of AlO: Principal problems and first approaches (2008) (20)
- Singlet Fission in Quinoidal Oligothiophenes (2016) (20)
- Comparison of the structure and spectra of the HNO+ and NOH+ ions using ab initio SCF and CI methods (1977) (20)
- Computer-Aided Design of Luminescent Linear N-Heterocyclic Carbene Copper(I) Pyridine Complexes. (2019) (20)
- An approach to the calculation of Ω-splittings in diatomic molecules with strongly coupled electronic states and its application to NiH and NiD (1995) (18)
- Ground and excited states of PtCH2+: assessment of the no-pair Douglas–Kroll ab initio model potential method (2000) (18)
- Spectroscopic properties of phenolic and quinoid carotenoids: a combined theoretical and experimental study. (2009) (17)
- Spectroscopic and Theoretical Study on Electronically Modified Chromophores in LOV Domains: 8‐Bromo‐ and 8‐Trifluoromethyl‐Substituted Flavins (2013) (17)
- Photophysics of flavin derivatives absorbing in the blue-green region: thioflavins as potential cofactors of photoswitches. (2014) (17)
- Ab Initio Investigation of the Structure of the X2A′, A2A″(12Π) Spectral System of HCO: Theoretical Treatment of the Vibronic and Spin-Orbit-Coupling (1994) (17)
- Ab initio study of the vibronic and spin–orbit coupling in the X 2Πu state of C2H+2 (1995) (16)
- Quantitative structure-property relationships in boron nitrides: the 15N- and 11B chemical shifts. (2001) (16)
- Potential-energy curves, zero-field splittings, and radiative lifetimes for low-lying states of AsH (1987) (16)
- On the performance of DFT/MRCI-R and MR-MP2 in spin–orbit coupling calculations on diatomics and polyatomic organic molecules (2017) (15)
- Calculation of predissociation rates in O22+ by ab initio MRD-CI methods (1998) (15)
- Structure-Emission Property Relationships in Cyclometalated Pt(II) β-Diketonate Complexes. (2019) (15)
- Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettes (2017) (15)
- On the dependence of correlation and relativity: The electron affinity of the copper atom (1990) (15)
- Assessment of Interstate Spin-Orbit Couplings from Linear Response Amplitudes. (2017) (14)
- Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities (2003) (14)
- Calculating electron paramagnetic resonance g-matrices for triplet state molecules from multireference spin-orbit configuration interaction wave functions. (2009) (14)
- Ab initio prediction of 15N‐NMR chemical shift in α‐boron nitride based on an analysis of connectivities (1998) (13)
- Modulation of the La/Lb Mixing in an Indole Derivative: A Position-Dependent Study Using 4-, 5-, and 6-Fluoroindole. (2017) (13)
- Relativistic and perturbational calculations of fine structure splittings in F2 and F2 (1984) (13)
- Thioxanthone: on the shape of the first absorption band. (2010) (13)
- Accurate calculations of the ground state and low-lying excited states of the (RbBa)+ molecular ion: a proposed system for ultracold reactive collisions (2010) (12)
- Reverse intersystem crossing in rhodamines by near-infrared laser excitation. (2014) (12)
- Failure of the IDA in FRET Systems at Close Inter-Dye Distances Is Moderated by Frequent Low κ(2) Values. (2016) (12)
- DFT/MRCI Hamiltonian for odd and even numbers of electrons. (2017) (12)
- Ab initio spin-free-state-shifted spin-orbit configuration interaction calculations on singly ionized iridium (1998) (12)
- The Influence of Excess Ammonia on the Mechanism of the Reaction of Boron Trichloride with Ammonia-An Ab Initio Molecular Dynamics Study This work was supported by the Deutsche Forschungsgemeinschaft in the framework of the Sonderforschungsbereich 408 "Anorganische Festkörper ohne Translationssymmet (2001) (11)
- On the calculation of first‐order properties: Expectation value versus energy derivative approach (1992) (11)
- Theoretical investigation of fine-structure effects in the bending and symmetric stretching vibronic spectrum of FeH2 and FeD2 (1998) (11)
- The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI. (2019) (11)
- Imaging spectroscopy of recombination fragments of (1997) (11)
- Towards an understanding of the singlet-triplet splittings in conjugated hydrocarbons: azulene investigated by anion photoelectron spectroscopy and theoretical calculations. (2015) (11)
- On the photophysics of 1,6-diphenyl-1,3,5-hexatriene isomers and rotamers. (2011) (10)
- Spin-orbit splitting of the A2Π and D2Π states of BeF by ab initio MRD CI calculations (1985) (10)
- The Influence of Charge Distribution on Bond Lengths in the P4O6 Framework in Compounds of the Type P4O6X (1994) (10)
- Reactions in the initial stage of the CVD of BN—a quantum chemical investigation (2000) (10)
- Ab InitioCalculation of Ω-Splittings and Rovibronic States of the PtH and PtD Molecules (1996) (10)
- Ab initio calculations of the radiative lifetime of the a 1Δ and b 1Σ+ states in the SeO molecule (1987) (10)
- Dual Photochemical Reaction Pathway in Flavin-Based Photoreceptor LOV Domain: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation. (2017) (10)
- Spin-forbidden transitions in flavone. (2009) (10)
- A systematic theoretical study of molecular Si/N, B/N, and Si/B/N(H) compounds and parameterisation of a force-field for molecules and solids (2000) (10)
- Electron-Vibrational Coupling and Fluorescence Spectra of Tetra-, Penta-, and Hexacoordinated Chlorophylls c1 and c2. (2015) (10)
- Linear Carbene Pyridine Copper Complexes with Sterically Demanding N,N'-Bis(trityl)imidazolylidene: Syntheses, Molecular Structures, and Photophysical Properties. (2021) (9)
- Structural Properties of [(Trichlorosilyl)amino]dichloroborane (1996) (9)
- Ab initio study of the spin—orbit splitting of the 3Pg ground state of the selenium atom (1985) (8)
- On the photophysical properties of IrIII, PtII, and PdII (phenylpyrazole) (phenyldipyrrin) complexes. (2020) (8)
- A theoretical study of the vibronic structure in the electronic spectrum of HNO (1982) (8)
- Kramers-Type Splitting in the X2Π and a4Σ− States of CH and CD Calculated in a Hund's Case (a) Basis (2002) (8)
- Visible Light-Induced Homolytic Cleavage of Perfluoroalkyl Iodides Mediated by Phosphines (2020) (8)
- A combination of Kohn – Sham density functional theory and multi-reference configuration interaction methods (2017) (8)
- [(Trichlorosilyl)dichloroboryl]ethane: Synthesis and Characterisation by Means of Experiment and Theory (1999) (8)
- Relativistic ab-initio calculations on PdH and PdD: The rovibronic spectra and rotational splittings (1998) (8)
- QM/MM Photodynamics of Retinal in the Channelrhodopsin Chimera C1C2 with OM3/MRCI (2019) (8)
- Spin–orbit coupling in keto-porphyrins☆ (2008) (7)
- A theoretical study of low-lying singlet and triplet excited states of quinazoline, quinoxaline and phthalazine: insight into triplet formation. (2017) (7)
- New Perspectives on an Old Issue: A Comparative MS‐CASPT2 and OM2‐MRCI Study of Polyenes and Protonated Schiff Bases (2017) (7)
- Understanding the luminescence properties of Cu(I) complexes: a quantum chemical perusal. (2020) (7)
- Ab Initio Benchmark Study of Nonadiabatic S1-S2 Photodynamics of cis- and trans-Hexatriene. (2016) (7)
- Intersystem Crossing Processes in TADF Emitters (2018) (7)
- Large Inverted Singlet-Triplet Energy Gaps Are Not Always Favorable for Triplet Harvesting: Vibronic Coupling Drives the (Reverse) Intersystem Crossing in Heptazine Derivatives. (2021) (7)
- Stability and the CO stretching vibrational frequency of molecular AgCo (1993) (7)
- Energy derivative versus expectation value approach: the dipole moment of CO (1993) (7)
- Ultra‐Long Lived Luminescent Triplet Excited States in Cyclic (Alkyl)(amino)carbene Complexes of Zn(II) Halides (2022) (6)
- Quantum Chemical Investigation of Initial Reactions between the Molecular Precursor TADB and Ammonia. 1. Gas-Phase Reactions (2002) (6)
- Excited state relaxation dynamics and electronic properties of a quinoid carotenoid (2010) (6)
- The UVA response of enolic dibenzoylmethane: beyond the static approach. (2019) (6)
- The performance of energy extrapolation procedures in truncated averaged coupled-pair functionals (1994) (6)
- Fine and Hyperfine Structure (1997) (6)
- Internal conversion of singlet and triplet states employing numerical DFT/MRCI derivative couplings: Implementation, tests, and application to xanthone. (2021) (6)
- Theoretical investigation of the Renner-Teller effect in Δ electronic states of tetra-atomic molecules. 1. Variational calculation of vibronic structure in the 11Δg state of B2H2 (1999) (6)
- Stepwise conversion of a single source precursor into crystalline AlN by transamination reaction (2008) (5)
- Transient spectroscopy of UV excited flavone: Triplet–triplet absorption and comparison with theory (2009) (5)
- Protonation‐State‐Driven Photophysics in Phenothiazinium Dyes: Intersystem Crossing and Singlet‐Oxygen Production (2017) (5)
- In search of the dark state of 5-methyl-2-hydroxypyrimidine using a numerical DFT/MRCI gradient (2012) (5)
- Exciton energy transfer in organic light emitting diodes with thermally activated delayed fluorescence dopants (2018) (5)
- Quantum Chemical Investigation of Spin-Forbidden Transitions in Dithiosuccinimide (2003) (5)
- Theoretical spectroscopy and its impact on experiment (2008) (5)
- Solvent tunable photophysics of acridone: a quantum chemical perspective (2016) (5)
- T1, T2 state energies and electron affinities of small α,ω-diphenylpolyenes investigated by anion photodetachment photoelectron spectroscopy and excited-state theory. (2011) (4)
- Ab initio determination of electronic energy splitting and transition rates for imidogen in argon matrixes (1993) (4)
- A theoretical description of the b 3Π→a 3Σ+ transition of NO+ (1994) (4)
- Ab initio calculation of the potential energy surface for the large-amplitude bending and symmetric stretching vibration in the electronic ground state of XeF2 (1996) (4)
- The 15N chemical shifts in mixed NB2Si and NBSi2 environments of Si3B3N7--a theoretical investigation. (2006) (4)
- Is there a stable B2Π state for the CNO molecule (1987) (4)
- Nonadiabatic photodynamics and UV absorption spectrum of all-trans-octatetraene. (2017) (4)
- Acridones: Strongly Emissive HIGHrISC Fluorophores. (2021) (3)
- Relativistic treatment of excited electronic states of atomic copper (1992) (3)
- Vibronic and spin-orbit coupling effects in the absorption spectra of pyrazine: A quantum chemical approach (2019) (3)
- Simulation of the Solid State Vibrational Spectra of Aminodichloroborane and Ammonia Boron Trichloride (2000) (3)
- Correction to "Cu-F Interactions between Cationic Linear N-Heterocyclic Carbene Copper(I) Pyridine Complexes and Their Counterions Greatly Enhance Blue Luminescence Efficiency". (2019) (3)
- Intersystem crossing processes in the 2CzPN emitter: a DFT/MRCI study including vibrational spin-orbit interactions. (2021) (3)
- The UV/Vis Spectrum of Potassium Heptacyanovanadate(III): A Theoretical Multi-Reference Configuration Interaction Study Combined with Low-Temperature Experiments (2006) (3)
- Ab initio prediction of 15N-NMR chemical shift in -boron nitride based on an analysis of connectivities (1998) (2)
- Fine-structure effects in the antisymmetric stretching vibrational spectrum of FeH2 and FeD2 (1998) (2)
- Moments of the quadrupole oscillator strength distribution for O2, N2, CO, HF, HCl, N2O, CO2, OCS, CS2 and C2H2: ab initio sum rule calculations (1996) (2)
- Reverse Monte Carlo modelling of amorphous Si3B3N7 using scattering and 15N NMR data (2007) (2)
- Investigating a TADF Emitter by Time Resolved Near Infrared Spectroscopy. (2022) (1)
- Revisiting Ligand‐to‐Ligand Charge Transfer Phosphorescence Emission from Zinc(II) Diimine Bis‐Thiolate Complexes: It's Actually Thermally Activated Delayed Fluorescence (2022) (1)
- DFT/MRCI-R2018 study of the photophysics of the zinc(ii) tripyrrindione radical: non-Kasha emission? (2019) (1)
- Vibronic effects accelerate the intersystem crossing processes of the through-space charge transfer states in the triptycene bridged acridine–triazine donor–acceptor molecule TpAT-tFFO (2022) (1)
- MOLECULAR PRECURSORS TO CERAMICS II : (TRICHLOROSILYL)DICHLOROBORYLETHANE : SYNTHESIS AND CHARACTERISATION BY MEANS OF EXPERIMENT AND THEORY (1999) (1)
- Docking of Ligands into Artificial Receptors (2001) (0)
- Lowest Triplet and Singlet States in N-Methylacridone and N,N'-Dimethylquinacridone: Theory and Experiment. (2021) (0)
- SPECTROSCOPY WITHOUT SPECTROMETER: THE ROVIBRONIC SPECTRA OF NiH, PdH, AND PtH (1994) (0)
- AIScore — Chemically Diverse Empirical Scoring Function Employing Quantum Chemical Binding Energies of Hydrogen‐Bonded Complexes. (2008) (0)
- Femtosecond Spectroscopy and Quantum Chemistry of a Linearly Coordinated Copper(I) Carbene Complex (2022) (0)
- 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)]. (2019) (0)
- Modeling Si/B/N/(C) Ceramic Materials (2002) (0)
- THE DEVELOPMENT AND INITIAL APPLICATIONS OF A DOUBLE GROUP TWO-COMPONENT CI (1999) (0)
- Empirical potential for Si-B-N ceramics (1999) (0)
- Name On the photophysical properties of Ir III , Pt II , and Pd II ( phenylpyrazole ) ( phenyldipyrrin ) complexes † (2019) (0)
- Intersystem Crossing and Intramolecular Triplet Excitation Energy Transfer in Spiro[9,10-dihydro-9-oxoanthracene-10,2´- 5´,6´-benzindan] Investigated by DFT/MRCI Methods (2022) (0)
- Unexpected Quasi‐Axial Conformer in Thermally Activated Delayed Fluorescence DMAC‐TRZ, Pushing Green OLEDs to Blue (2023) (0)
- Vibronic Spin-Orbit Coupling: a Clue to Intersystem Crossing in Psoralen (2006) (0)
- The UV/Vis Spectrum of Potassium Heptacyanovanadate(III): A Theoretical Multi-Reference Configuration Interaction Study Combined with Low-Temperature Experiments. (2006) (0)
- Relative Stability of the Planar and Butterfly-Like Structures of Cyclic P2O2. (1996) (0)
- Finding Design Principles of OLED Emitters through Theoretical Investigations of Zn(II) Carbene Complexes. (2022) (0)
- Theoretical spectroscopy in the early days of digital computing – an homage to Sigrid D. Peyerimhoff (2020) (0)
- Erratum: "DFT/MRCI Hamiltonian for odd and even numbers of electrons" [J. Chem. Phys. 147, 194104 (2017)]. (2019) (0)
- Highly Luminescent Blue Emitter with Balanced Hybridized‐Locally and Charge‐Transfer Excited‐States Emission (2022) (0)
- Ab initio calculation of the potential energy surface for the large-amplitude bending and symmetric stretching vibration in the electronic ground state of XeF 2 (0)
- A Thermally Activated Delayed Fluorescence Emitter Investigated by Time‐Resolved Near‐Infrared Spectroscopy (2022) (0)
- Is There a Stable B2II State for the CNO Molecule (1987) (0)
- Conformational, Host, and Vibrational Effects Giving Rise to Dynamic TADF Behavior in the Through-Space Charge Transfer, Triptycene Bridged Acridine-Triazine Donor Acceptor TADF Molecule TpAT-tFFO (2023) (0)
- Modulation of Intersystem Crossing by Chemical Composition and Solvent Effects: Benzophenone, Anthrone and Fluorenone (2022) (0)
- Computer-Aided Design of Luminescent Linear NHC Cu ( I ) Pyridine Complexes (2019) (0)
- Synthesis, Crystal Structure, and Spectroscopic Characterization of Tetraphosphorus Hexaoxide Diselenide P4O6Se2. (2010) (0)
- Solvent mediated catalysis and proton-shuttling in the formation of 3-methylphthalide from a ketene intermediate (2018) (0)
- Shaping the Future of Doctoral Training:iGRAD – Interdisciplinary Graduate and Research Academy Düsseldorf (2010) (0)
- R2022: A DFT/MRCI Ansatz with Improved Performance for Double Excitations. (2023) (0)
- Carboborosilazane ceramics: initial reactions between TSDE and methylamine – a combined quantum chemical and first principles molecular dynamics study (2005) (0)
- Analysis of the spin crossover mechanism in Fe(II) complexes (2014) (0)
- Aggregation‐Induced Dual Phosphorescence from (o‐Bromophenyl)‐Bis(2,6‐Dimethylphenyl)Borane at Room Temperature (2022) (0)
- An Air- and Moisture-stable Zinc(II) Carbene Dithiolate Dimer Showing Fast Thermally Activated Delayed Fluorescence and Dexter Energy Transfer Catalysis. (2023) (0)
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