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Exchange Couplings and Magneto‐Structural Correlations of Trinuclear MII‐UIV‐MII (MII=Co, Ni, Cu) Complexes

European journal of inorganic chemistry, 2024-05, Vol.27 (14), p.n/a

2024

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Second-Order NLO Switches from Molecules to Polymer Films Based on Photochromic Cyclometalated Platinum(II) Complexes

Journal of the American Chemical Society, 2014-04, Vol.136 (14), p.5367-5375

2014

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On the contribution of f electrons to the quadratic hyperpolarizability: the case of lanthanide terpyridyl complexes

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (11), p.7401-7406

2018

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How do structural factors determine the linear and non-linear optical properties of fluorene-containing quadrupolar fluorophores? A theoretical answer

New journal of chemistry, 2022-07, Vol.46 (28), p.13431-13441

2022

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Cyclometallated Pt(II) Complexes Containing a Functionalized Bis‐Urea Alkynyl Ligand: Probing Aggregation Mediated by Hydrogen Bonds versus Pt⋅⋅⋅Pt and π−π Interactions

European journal of inorganic chemistry, 2021-09, Vol.2021 (35), p.3622-3631

2021

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DFT study of two-photon absorption of octupolar molecules

Theoretical chemistry accounts, 2019-09, Vol.138 (9), p.1-7, Article 105

2019

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In Situ Calculation of the Rotation Barriers of the Methyl Groups of Tribromomesitylene Crystals: Theory Meets Experiment

Crystals (Basel), 2024-06, Vol.14 (6), p.563

2024

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Calculations of the molecular interactions in 1,3-dibromo-2,4,6-trimethyl-benzene: which methyl groups are quasi-free rotors in the crystal?

Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (37), p.21272-21285

2021

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Host–guest binding selectivity of ethylated pillar[5]arene (EtP5A) towards octane, 1,7-octadiene, and 1,7-octadiyne: a computational investigation

Structural chemistry, 2023-04, Vol.34 (2), p.625-638

2023

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Two-photon absorption of dipolar and quadrupolar oligothiophene-cored chromophore derivatives containing terminal dimesitylboryl moieties: a theoretical (DFT) structure-property investigation

New journal of chemistry, 2021-09, Vol.45 (33), p.1574-1581

2021

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In-silico design novel phenylsulfonyl furoxan and phenstatin derivatives as multi-target anti-cancer inhibitors based on 2D-QSAR, molecular docking, dynamics and ADMET approaches

Molecular simulation, 2024-04, Vol.50 (6), p.470-492

2024

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Selectivity of Azine Ligands Toward Lanthanide(III)/Actinide(III) Differentiation: A Relativistic DFT Based Rationalization

Inorganic chemistry, 2014-05, Vol.53 (9), p.4687-4697

2014

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Switching of Reverse Charge Transfers for a Rational Design of an OFF–ON Phosphorescent Chemodosimeter of Cyanide Anions

Inorganic chemistry, 2013-05, Vol.52 (9), p.4890-4897

2013

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Methyl Viologens of Bis‐(4’‐Pyridylethynyl)Arenes – Structures, Photophysical and Electrochemical Studies, and their Potential Application in Biology

Chemistry : a European journal, 2022-07, Vol.28 (40), p.e202200753-n/a

2022

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2‐ and 2,7‐Substituted para‐N‐Methylpyridinium Pyrenes: Syntheses, Molecular and Electronic Structures, Photophysical, Electrochemical, and Spectroelectrochemical Properties and Binding to Double‐Stranded (ds) DNA

Chemistry : a European journal, 2021-02, Vol.27 (8), p.2837-2853

2021

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Experimental and Theoretical Studies of Quadrupolar Oligothiophene-Cored Chromophores Containing Dimesitylboryl Moieties as π-Accepting End-Groups: Syntheses, Structures, Fluorescence, and One- and Two-Photon Absorption

Chemistry : a European journal, 2014-10, Vol.20 (42), p.13618-13635

2014

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Modulation of emission properties of phosphine-sulfonate ligand containing copper complexes: playing with solvato-, thermo-, and mechanochromism

Dalton transactions : an international journal of inorganic chemistry, 2019-02, Vol.48 (6), p.2128-2134

2019

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1,3,5-Triaryl-1,3,5-Triazinane-2,4,6-Trithiones: Synthesis, Electronic Structure and Linear Optical Properties

Molecules (Basel, Switzerland), 2020-11, Vol.25 (22), p.5475

2020

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Two-Photon Absorption Cooperative Effects within Multi-Dipolar Ruthenium Complexes: The Decisive Influence of Charge Transfers

Molecules (Basel, Switzerland), 2022-02, Vol.27 (5), p.1493

2022

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Nitro End Groups: Remarkable Vibrational Reporters for Charge Transfer in the Excited States of Oligo(p‑phenyleneethynylene)-Bridged Donor–Acceptor Dyads

Journal of physical chemistry. C, 2020-05, Vol.124 (18), p.9755-9764

2020

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DFT Investigations of the Magnetic Properties of Actinide Complexes

Magnetochemistry, 2019-03, Vol.5 (1), p.15

2019

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Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study

Journal of molecular modeling, 2020, Vol.26 (10), p.282-282, Article 282

2020

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Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effects

Theoretical chemistry accounts, 2017, Vol.136 (9), p.1-9, Article 108

2017

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Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data

Journal of molecular modeling, 2016-11, Vol.22 (11), p.265-8, Article 265

2016

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Linear and Nonlinear Optical Properties of Cationic Bipyridyl Iridium(III) Complexes: Tunable and Photoswitchable?

Inorganic chemistry, 2011-06, Vol.50 (11), p.5027-5038

2011

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Exchange Couplings and Magneto‐Structural Correlations of Trinuclear MII‐UIV‐MII (MII=Co, Ni, Cu) Complexes

Second-Order NLO Switches from Molecules to Polymer Films Based on Photochromic Cyclometalated Platinum(II) Complexes

On the contribution of f electrons to the quadratic hyperpolarizability: the case of lanthanide terpyridyl complexes

How do structural factors determine the linear and non-linear optical properties of fluorene-containing quadrupolar fluorophores? A theoretical answer

Cyclometallated Pt(II) Complexes Containing a Functionalized Bis‐Urea Alkynyl Ligand: Probing Aggregation Mediated by Hydrogen Bonds versus Pt⋅⋅⋅Pt and π−π Interactions

DFT study of two-photon absorption of octupolar molecules

In Situ Calculation of the Rotation Barriers of the Methyl Groups of Tribromomesitylene Crystals: Theory Meets Experiment

Calculations of the molecular interactions in 1,3-dibromo-2,4,6-trimethyl-benzene: which methyl groups are quasi-free rotors in the crystal?

Host–guest binding selectivity of ethylated pillar[5]arene (EtP5A) towards octane, 1,7-octadiene, and 1,7-octadiyne: a computational investigation

Two-photon absorption of dipolar and quadrupolar oligothiophene-cored chromophore derivatives containing terminal dimesitylboryl moieties: a theoretical (DFT) structure-property investigation

In-silico design novel phenylsulfonyl furoxan and phenstatin derivatives as multi-target anti-cancer inhibitors based on 2D-QSAR, molecular docking, dynamics and ADMET approaches

Selectivity of Azine Ligands Toward Lanthanide(III)/Actinide(III) Differentiation: A Relativistic DFT Based Rationalization

Switching of Reverse Charge Transfers for a Rational Design of an OFF–ON Phosphorescent Chemodosimeter of Cyanide Anions

Methyl Viologens of Bis‐(4’‐Pyridylethynyl)Arenes – Structures, Photophysical and Electrochemical Studies, and their Potential Application in Biology

2‐ and 2,7‐Substituted para‐N‐Methylpyridinium Pyrenes: Syntheses, Molecular and Electronic Structures, Photophysical, Electrochemical, and Spectroelectrochemical Properties and Binding to Double‐Stranded (ds) DNA

Experimental and Theoretical Studies of Quadrupolar Oligothiophene-Cored Chromophores Containing Dimesitylboryl Moieties as π-Accepting End-Groups: Syntheses, Structures, Fluorescence, and One- and Two-Photon Absorption

Modulation of emission properties of phosphine-sulfonate ligand containing copper complexes: playing with solvato-, thermo-, and mechanochromism

1,3,5-Triaryl-1,3,5-Triazinane-2,4,6-Trithiones: Synthesis, Electronic Structure and Linear Optical Properties

Two-Photon Absorption Cooperative Effects within Multi-Dipolar Ruthenium Complexes: The Decisive Influence of Charge Transfers

Nitro End Groups: Remarkable Vibrational Reporters for Charge Transfer in the Excited States of Oligo(p‑phenyleneethynylene)-Bridged Donor–Acceptor Dyads

DFT Investigations of the Magnetic Properties of Actinide Complexes

Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study

Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effects

Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data

Linear and Nonlinear Optical Properties of Cationic Bipyridyl Iridium(III) Complexes: Tunable and Photoswitchable?

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