Lista de obras -

A novel heteroditopic terpyridine-pincer ligand as building block for mono- and heterometallic Pd(II) and Ru(II) complexes

artículo científico publicado en 2006

Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s

artículo científico publicado el 1 de marzo de 1998

Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study.

artículo científico publicado en 2018

Consequences of N,C,N'- and C,N,N'-coordination modes on electronic and photophysical properties of cyclometalated aryl ruthenium(II) complexes

artículo científico publicado en 2009

Decomposition Pathways of the Neutral and Protonated Formamide in Some Lower-Lying Excited States ⬇️

artículo científico publicado el 13 de agosto de 2013

Diorganoruthenium complexes incorporating noninnocent [C(6)H(2)(CH(2)ER(2))(2)-3,5](2)(2-) (E = N, P) bis-pincer bridging ligands: synthesis, spectroelectrochemistry, and DFT studies

artículo científico publicado en 2007

DszA Catalyzes C–S Bond Cleavage through N<sup>5</sup>–Hydroperoxyl Formation

artículo científico publicado en 2024

Efficient Computation of Geometries for Gold Complexes

artículo científico publicado en 2021

Electronic Control of Spin-Crossover Properties in Four-Coordinate Bis(formazanate) Iron(II) Complexes

artículo científico publicado en 2020

Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit

artículo científico publicado en 2020

Engineering Long-Range Order in Supramolecular Assemblies on Surfaces: The Paramount Role of Internal Double Bonds in Discrete Long-Chain Naphthalenediimides

artículo científico publicado en 2020

GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems

scientific article published on 01 February 2020

How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence

scientific article published on 01 April 2020

N-type organic thermoelectrics: demonstration of ZT > 0.3.

scientific article published on 10 November 2020

Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes

scientific article published on 12 March 2020

Q-Force: Quantum Mechanically Augmented Molecular Force Fields

scientific article published on 12 July 2021

Redox chemistry and electronic properties of 2,3,5,6-tetrakis(2-pyridyl)pyrazine-bridged diruthenium complexes controlled by N,C,N'-biscyclometalated ligands

artículo científico publicado en 2009

Relativistic ring currents in metallabenzenes: an analysis in terms of contributions of localised orbitals ⬇️

artículo científico publicado el 18 de junio de 2012

Selective para-halogenation and dimerization of N,C,N'-arylruthenium(II) and -(III) 2,2':6',2''-terpyridine cations

artículo científico publicado en 2010

Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model

artículo científico publicado en 2019

Structure and photophysics of indigoids for singlet fission: Cibalackrot

scientific article published on 01 November 2019

Substituted 4,4′-Stilbenoid NCN-Pincer Platinum(II) Complexes. Luminescence and Tuning of the Electronic and NLO Properties and the Application in an OLED

artículo científico publicado en 2008

The Pentagonal-Pyramidal Hexamethylbenzene Dication: The Many Shades of Coordination Chemistry at Carbon.

artículo científico publicado en 2018

The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds.

artículo científico publicado en 2017

Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells

artículo científico publicado en 2019

Total Synthesis of the Alleged Structure of Crenarchaeol Enables Structure Revision

artículo científico publicado en 2021

Lista de obras de

A novel heteroditopic terpyridine-pincer ligand as building block for mono- and heterometallic Pd(II) and Ru(II) complexes

Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s

Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study.

Consequences of N,C,N'- and C,N,N'-coordination modes on electronic and photophysical properties of cyclometalated aryl ruthenium(II) complexes

Decomposition Pathways of the Neutral and Protonated Formamide in Some Lower-Lying Excited States ⬇️

Diorganoruthenium complexes incorporating noninnocent [C(6)H(2)(CH(2)ER(2))(2)-3,5](2)(2-) (E = N, P) bis-pincer bridging ligands: synthesis, spectroelectrochemistry, and DFT studies

DszA Catalyzes C–S Bond Cleavage through N<sup>5</sup>–Hydroperoxyl Formation

Efficient Computation of Geometries for Gold Complexes

Electronic Control of Spin-Crossover Properties in Four-Coordinate Bis(formazanate) Iron(II) Complexes

Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit

Engineering Long-Range Order in Supramolecular Assemblies on Surfaces: The Paramount Role of Internal Double Bonds in Discrete Long-Chain Naphthalenediimides

GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems

How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence

N-type organic thermoelectrics: demonstration of ZT > 0.3.

Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes

Q-Force: Quantum Mechanically Augmented Molecular Force Fields

Redox chemistry and electronic properties of 2,3,5,6-tetrakis(2-pyridyl)pyrazine-bridged diruthenium complexes controlled by N,C,N'-biscyclometalated ligands

Relativistic ring currents in metallabenzenes: an analysis in terms of contributions of localised orbitals ⬇️

Selective para-halogenation and dimerization of N,C,N'-arylruthenium(II) and -(III) 2,2':6',2''-terpyridine cations

Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model

Structure and photophysics of indigoids for singlet fission: Cibalackrot

Substituted 4,4′-Stilbenoid NCN-Pincer Platinum(II) Complexes. Luminescence and Tuning of the Electronic and NLO Properties and the Application in an OLED

The Pentagonal-Pyramidal Hexamethylbenzene Dication: The Many Shades of Coordination Chemistry at Carbon.

The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds.

Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells

Total Synthesis of the Alleged Structure of Crenarchaeol Enables Structure Revision