Works matching IS 23670932 AND DT 2019 AND VI 3 AND IP 9

Results: 36

Cover Feature: The Role of Electronic Triplet States and High‐Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study (ChemPhotoChem 9/2019).

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 662, doi. 10.1002/cptc.201900214

By:

De Vetta, Martina;
González, Leticia;
Corral, Inés

Publication type:

Article

Cover Feature: Design of Two‐Photon‐Excited Fluorescent Dyes Containing Fluoroborylene Groups (ChemPhotoChem 9/2019).

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 661, doi. 10.1002/cptc.201900213

By:

Zaleśny, Robert;
Szczotka, Nina;
Grabarz, Anna;
Ośmiałowski, Borys;
Jacquemin, Denis

Publication type:

Article

Front Cover: Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines (ChemPhotoChem 9/2019).

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 660, doi. 10.1002/cptc.201900212

By:

Shiraogawa, Takafumi;
Ehara, Masahiro

Publication type:

Article

Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 663, doi. 10.1002/cptc.201900211

By:

Shiraogawa, Takafumi;
Ehara, Masahiro

Publication type:

Article

Computational Photochemistry.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 664, doi. 10.1002/cptc.201900204

By:

Jacquemin, Denis;
Blancafort, Lluís;
Rhee, Young Min

Publication type:

Article

Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 739, doi. 10.1002/cptc.201900161

By:

Stetina, Torin F.;
Sun, Shichao;
Williams‐Young, David B.;
Li, Xiaosong

Publication type:

Article

CCSD‐PCM Excited State Energy Gradients with the Linear Response Singles Approximation to Study the Photochemistry of Molecules in Solution.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 747, doi. 10.1002/cptc.201900152

By:

Caricato, Marco

Publication type:

Article

Optical Spectra and Fluorescence Quenching in Azaacenes Bearing Five‐Membered Rings.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 755, doi. 10.1002/cptc.201900135

By:

Hodecker, Manuel;
Ganschow, Michael;
Abu‐Odeh, Mahmud;
Bunz, Uwe H. F.;
Dreuw, Andreas

Publication type:

Article

Using Density Functional Theory Based Methods to Investigate the Photophysics of Polycyclic Aromatic Hydrocarbon Radical Cations: A Benchmark Study on Naphthalene, Pyrene and Perylene Cations.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 763, doi. 10.1002/cptc.201900130

By:

Boggio‐Pasqua, Martial;
Bearpark, Michael J.

Publication type:

Article

The Intriguing Case of the One‐Photon and Two‐Photon Absorption of a Prototypical Symmetric Squaraine: Comparison of TDDFT and Wave‐Function Methods.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 778, doi. 10.1002/cptc.201900121

By:

Avila Ferrer, Francisco J.;
Angeli, Celestino;
Cerezo, Javier;
Coriani, Sonia;
Ferretti, Alessandro;
Santoro, Fabrizio

Publication type:

Article

Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon‐Sulfur [n]Helicenes.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 770, doi. 10.1002/cptc.201900128

By:

Matxain, Jon M.;
Ugalde, Jesus M.;
Mujica, Vladimiro;
Allec, Sarah I.;
Wong, Bryan M.;
Casanova, David

Publication type:

Article

In Silico Investigation of the Aggregation‐Caused Quenching: the "Tolane‐Based Molecule" Case.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 794, doi. 10.1002/cptc.201900117

By:

Le Bras, Laura;
Adamo, Carlo;
Perrier, Aurélie

Publication type:

Article

Design of Two‐Photon‐Excited Fluorescent Dyes Containing Fluoroborylene Groups.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 719, doi. 10.1002/cptc.201900084

By:

Zaleśny, Robert;
Szczotka, Nina;
Grabarz, Anna;
Ośmiałowski, Borys;
Jacquemin, Denis

Publication type:

Article

Exploring the Possibility of Excited State Keto‐Enolate Transformation of the Oxyluciferin‐Luciferase Complex with QM/MM Free Energy Simulations.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 804, doi. 10.1002/cptc.201900114

By:

Chung, Seyoung;
Choi, Sun Mi;
Rhee, Young Min

Publication type:

Article

One‐ and Two‐Photon‐Induced Photochemistry of Iron Pentacarbonyl [Fe(CO)5]: Insights from Coupled Cluster Response Theory.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 825, doi. 10.1002/cptc.201900111

By:

Malcomson, Thomas;
McKinlay, Russell G.;
Paterson, Martin J.

Publication type:

Article

Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 833, doi. 10.1002/cptc.201900108

By:

Zobel, J. Patrick;
González, Leticia

Publication type:

Article

The Absorption Spectrum of Guanine Based Radicals: a Comparative Computational Analysis.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 846, doi. 10.1002/cptc.201900107

By:

Martínez Fernández, Lara;
Cerezo, Javier;
Asha, Haritha;
Santoro, Fabrizio;
Coriani, Sonia;
Improta, Roberto

Publication type:

Article

Computing the Ultrafast and Radiationless Electronic Excited State Decay of Cytosine and 5‐methyl‐cytosine Cations: Uncovering the Role of Dynamic Electron Correlation.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 856, doi. 10.1002/cptc.201900105

By:

Segarra‐Martí, Javier;
Tran, Thierry;
Bearpark, Michael J.

Publication type:

Article

Potential‐Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation‐Induced Emission and Switch Behavior.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 814, doi. 10.1002/cptc.201900112

By:

Ding, Wei‐Lu;
Peng, Xing‐Liang;
Cui, Gang‐Long;
Li, Ze‐Sheng;
Blancafort, Lluís;
Li, Quan‐Song

Publication type:

Article

Combined Quantum Trajectory Mean‐Field and Molecular Mechanical (QTMF/MM) Nonadiabatic Dynamics Simulations on the Photoinduced Ring‐Opening Reaction of 2(5H)‐Thiophenone.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 897, doi. 10.1002/cptc.201900076

By:

Xie, Bin‐Bin;
Fang, Wei‐Hai

Publication type:

Article

Role of the Geometry Restriction and Quasi‐Degeneracy of the Excited States in Thermally Activated Delayed Fluorescence: A Density Functional Theory Study of Carbzolyl‐Bispyridinylmethanone Derivatives.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 874, doi. 10.1002/cptc.201900099

By:

Ahn, Chang Hwan;
Kim, Dongwook

Publication type:

Article

Excited State Conformations of Bridged and Unbridged Pyrene Excimers.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 881, doi. 10.1002/cptc.201900096

By:

Reiter, Sebastian;
Roos, Matthias K.;
Vivie‐Riedle, Regina

Publication type:

Article

Hydroxyl Radical Addition to Thymine and Cytosine and Photochemistry of the Adducts at the C6 Position.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 889, doi. 10.1002/cptc.201900087

By:

Borràs, Vicent J.;
Francés‐Monerris, Antonio;
Roca‐Sanjuán, Daniel

Publication type:

Article

From Light Absorption to Cyclization: Structure and Solvent Effects in Donor‐Acceptor Stenhouse Adducts.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 866, doi. 10.1002/cptc.201900102

By:

García‐Iriepa, Cristina;
Marazzi, Marco;
Sampedro, Diego

Publication type:

Article

Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 666, doi. 10.1002/cptc.201900100

By:

Francés‐Monerris, Antonio;
Gros, Philippe C.;
Assfeld, Xavier;
Monari, Antonio;
Pastore, Mariachiara

Publication type:

Article

Understanding Aggregation Induced Emission in a Propeller‐Shaped Blue Emitter.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 907, doi. 10.1002/cptc.201900075

By:

Stojanović, Ljiljana;
Crespo‐Otero, Rachel

Publication type:

Article

Photophysics of Emissive tzC[Isothiazolo‐Cytidine] and tzU[Isothiazolo‐Uridine] Pyrimidine Analogues.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 916, doi. 10.1002/cptc.201900072

By:

Valverde, Danillo;
Sanches de Araujo, Adalberto Vasconcelos;
Canuto, Sylvio;
Borin, Antonio Carlos

Publication type:

Article

Evaluating 0–0 Energies with Theoretical Tools: A Short Review.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 684, doi. 10.1002/cptc.201900070

By:

Loos, Pierre‐François;
Jacquemin, Denis

Publication type:

Article

Photosensitized Retinal Isomerization in Rhodopsin Mediated by a Triplet State.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 925, doi. 10.1002/cptc.201900067

By:

Valentini, Alessio;
Nucci, Martina;
Frutos, Luis Manuel;
Marazzi, Marco

Publication type:

Article

Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 707, doi. 10.1002/cptc.201900064

By:

Shiraogawa, Takafumi;
Ehara, Masahiro

Publication type:

Article

Diabatization by Localization in the Framework of Configuration Interaction Based on Floating Occupation Molecular Orbitals (FOMO−CI).

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 933, doi. 10.1002/cptc.201900056

By:

Accomasso, Davide;
Persico, Maurizio;
Granucci, Giovanni

Publication type:

Article

Spectral Variability in Phycocyanin Cryptophyte Antenna Complexes is Controlled by Changes in the α‐Polypeptide Chains.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 945, doi. 10.1002/cptc.201900045

By:

Corbella, Marina;
Cupellini, Lorenzo;
Lipparini, Filippo;
Scholes, Gregory D.;
Curutchet, Carles

Publication type:

Article

Mer‐Ir(ppy)3 to Fac‐Ir(ppy)3 Photoisomerization.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 697, doi. 10.1002/cptc.201900029

By:

Escudero, Daniel

Publication type:

Article

Visualisation of Electronic Excited‐State Correlation in Real Space.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 702, doi. 10.1002/cptc.201900014

By:

Plasser, Felix

Publication type:

Article

Chemiexcitation without the Peroxide Bond? Replacing Oxygen with other Heteroatoms.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 957, doi. 10.1002/cptc.201800232

By:

Fdez. Galván, Ignacio;
Gustafsson, Hannes;
Vacher, Morgane

Publication type:

Article

The Role of Electronic Triplet States and High‐Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 727, doi. 10.1002/cptc.201800169

By:

De Vetta, Martina;
González, Leticia;
Corral, Inés

Publication type:

Article

Works matching IS 23670932 AND DT 2019 AND VI 3 AND IP 9

Cover Feature: The Role of Electronic Triplet States and High‐Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study (ChemPhotoChem 9/2019).

Cover Feature: Design of Two‐Photon‐Excited Fluorescent Dyes Containing Fluoroborylene Groups (ChemPhotoChem 9/2019).

Front Cover: Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines (ChemPhotoChem 9/2019).

Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines.

Computational Photochemistry.

Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock.

CCSD‐PCM Excited State Energy Gradients with the Linear Response Singles Approximation to Study the Photochemistry of Molecules in Solution.

Optical Spectra and Fluorescence Quenching in Azaacenes Bearing Five‐Membered Rings.

Using Density Functional Theory Based Methods to Investigate the Photophysics of Polycyclic Aromatic Hydrocarbon Radical Cations: A Benchmark Study on Naphthalene, Pyrene and Perylene Cations.

The Intriguing Case of the One‐Photon and Two‐Photon Absorption of a Prototypical Symmetric Squaraine: Comparison of TDDFT and Wave‐Function Methods.

Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon‐Sulfur [n]Helicenes.

In Silico Investigation of the Aggregation‐Caused Quenching: the "Tolane‐Based Molecule" Case.

Design of Two‐Photon‐Excited Fluorescent Dyes Containing Fluoroborylene Groups.

Exploring the Possibility of Excited State Keto‐Enolate Transformation of the Oxyluciferin‐Luciferase Complex with QM/MM Free Energy Simulations.

One‐ and Two‐Photon‐Induced Photochemistry of Iron Pentacarbonyl [Fe(CO)<sub>5</sub>]: Insights from Coupled Cluster Response Theory.

Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale.

The Absorption Spectrum of Guanine Based Radicals: a Comparative Computational Analysis.

Computing the Ultrafast and Radiationless Electronic Excited State Decay of Cytosine and 5‐methyl‐cytosine Cations: Uncovering the Role of Dynamic Electron Correlation.

Potential‐Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation‐Induced Emission and Switch Behavior.

Combined Quantum Trajectory Mean‐Field and Molecular Mechanical (QTMF/MM) Nonadiabatic Dynamics Simulations on the Photoinduced Ring‐Opening Reaction of 2(5H)‐Thiophenone.

Role of the Geometry Restriction and Quasi‐Degeneracy of the Excited States in Thermally Activated Delayed Fluorescence: A Density Functional Theory Study of Carbzolyl‐Bispyridinylmethanone Derivatives.

Excited State Conformations of Bridged and Unbridged Pyrene Excimers.

Hydroxyl Radical Addition to Thymine and Cytosine and Photochemistry of the Adducts at the C6 Position.

From Light Absorption to Cyclization: Structure and Solvent Effects in Donor‐Acceptor Stenhouse Adducts.

Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces.

Understanding Aggregation Induced Emission in a Propeller‐Shaped Blue Emitter.

Photophysics of Emissive <sup>tz</sup>C[Isothiazolo‐Cytidine] and <sup>tz</sup>U[Isothiazolo‐Uridine] Pyrimidine Analogues.

Evaluating 0–0 Energies with Theoretical Tools: A Short Review.

Photosensitized Retinal Isomerization in Rhodopsin Mediated by a Triplet State.

Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines.

Diabatization by Localization in the Framework of Configuration Interaction Based on Floating Occupation Molecular Orbitals (FOMO−CI).

Spectral Variability in Phycocyanin Cryptophyte Antenna Complexes is Controlled by Changes in the α‐Polypeptide Chains.

Mer‐Ir(ppy)<sub>3</sub> to Fac‐Ir(ppy)<sub>3</sub> Photoisomerization.

Visualisation of Electronic Excited‐State Correlation in Real Space.

Chemiexcitation without the Peroxide Bond? Replacing Oxygen with other Heteroatoms.

The Role of Electronic Triplet States and High‐Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study.