Lista de obras - Christel Marian - Dominio Público Uruguay

A new pathway for the rapid decay of electronically excited adenine

artículo científico publicado en 2005

A quantum chemical investigation of the electronic structure of thionine

artículo científico publicado en 2011

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

artículo científico publicado en 2017

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

artículo científico publicado en 2012

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

artículo científico publicado en 2008

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

artículo científico publicado en 2016

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

artículo científico publicado en 2010

Assessment of Interstate Spin-Orbit Couplings from Linear Response Amplitudes

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 2019

DFT/MRCI Hamiltonian for odd and even numbers of electrons

artículo científico publicado en 2017

Diphenylhexatrienes as photoprotective agents for ultrasensitive fluorescence detection.

artículo científico publicado en 2010

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

artículo científico publicado en 2017

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

artículo científico publicado en 2019

Electron spin-spin coupling from multireference configuration interaction wave functions

artículo científico publicado en 2008

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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 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)]

artículo científico publicado en 2019

Excited states of thiophene: ring opening as deactivation mechanism

artículo científico publicado en 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†

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2009

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

artículo científico publicado en 2007

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

artículo científico publicado en 2015

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

artículo científico publicado en 2015

Is there a stable B2Π state for the CNO molecule?

Isolated and solvated thioxanthone: a photophysical study

artículo científico publicado en 2011

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

artículo científico

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

artículo científico publicado en 2005

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

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

artículo científico publicado en 2011

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

artículo científico publicado en 2014

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

artículo científico publicado en 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.

artículo científico publicado en 2013

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

artículo científico publicado el 3 de agosto de 2010

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 2009

Photophysics of Xanthone: A Quantum Chemical Perusal

artículo científico publicado en 2013

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

artículo científico publicado en 2014

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

artículo científico publicado en 2009

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

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

artículo científico publicado en 2010

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

artículo científico publicado en 2001

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

artículo científico publicado en 2005

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

artículo científico publicado en 2007

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

artículo científico publicado en 2015

Redesign of the DFT/MRCI Hamiltonian

artículo científico publicado en 2016

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

Reverse intersystem crossing in rhodamines by near-infrared laser excitation

artículo científico publicado en 2014

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2008

Spin-Vibronic Mechanism for Intersystem Crossing

artículo científico publicado en 2018

Spin-forbidden transitions in flavone

artículo científico publicado en 2009

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

artículo científico publicado en 2002

Structure analyses of Ba-silicate glasses

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

artículo científico publicado en 2019

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

artículo científico publicado en 2011

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

artículo científico publicado en 2005

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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 2007

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

artículo científico publicado en 2009

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

artículo científico publicado en 2014

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

artículo científico publicado en 2016

Thioxanthone: on the shape of the first absorption band

artículo científico publicado en 2010

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

artículo científico publicado en 2011

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

artículo científico publicado en 2014

Time-dependent approaches for the calculation of intersystem crossing rates

artículo científico publicado en 2011

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

artículo científico publicado en 2015

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

UV excitation and radiationless deactivation of imidazole

artículo científico publicado en 2009

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

artículo científico publicado en 2013

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

artículo científico publicado en 2007

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

artículo científico publicado en 2020

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

artículo científico publicado en 2006

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

artículo científico publicado en 2020

Lista de obras de Christel Marian

A new pathway for the rapid decay of electronically excited adenine

A quantum chemical investigation of the electronic structure of thionine

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

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

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

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

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

Assessment of Interstate Spin-Orbit Couplings from Linear Response Amplitudes

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

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

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

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

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

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

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

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

DFT/MRCI Hamiltonian for odd and even numbers of electrons

Diphenylhexatrienes as photoprotective agents for ultrasensitive fluorescence detection.

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

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

Electron spin-spin coupling from multireference configuration interaction wave functions

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

Electronically excited states of tryptamine and its microhydrated complex

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

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

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)]

Excited states of thiophene: ring opening as deactivation mechanism

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

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

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

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

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

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

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

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

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

Is there a stable B2Π state for the CNO molecule?

Isolated and solvated thioxanthone: a photophysical study

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

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

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

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

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

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

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

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 +

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

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

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

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

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

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

Photophysics of Xanthone: A Quantum Chemical Perusal

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

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

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

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

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

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

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

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

Redesign of the DFT/MRCI Hamiltonian

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

Reverse intersystem crossing in rhodamines by near-infrared laser excitation

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

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

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

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

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

Spin-Vibronic Mechanism for Intersystem Crossing

Spin-forbidden transitions in flavone

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

Structure analyses of Ba-silicate glasses

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

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

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

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