Lista de obras -

A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes.

artículo científico publicado en 2017

A modified cyclen azaxanthone ligand as a new fluorescent probe for Zn2+

artículo científico publicado en 2013

A novel ruthenium(ii) complex for two-photon absorption-based optical power limiting in the near-IR range

scientific article published on 30 August 2011

A theoretical study of the spectroscopic properties of B 2 H 6 and of a series of B xHyz−species ( x = 1−12, y = 3−14, z = 0−2): From BH 3 to B 12H122−

article

Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy)3](Cl)2 in the Low-Spin and in the High-Spin States

article

Ab initio static and molecular dynamics study of the absorption spectra of the 4-styrylpyridine photoswitch in its cis and trans forms

artículo científico publicado en 2010

Ab initiocalculations of external-field shifts of the661−nmquadrupolar clock transition in neutral Ag atoms

Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B-H Species

artículo científico publicado en 2019

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)

scientific article published on 12 October 2012

Al3Li4(BH4)13: a complex double-cation borohydride with a new structure

artículo científico publicado en 2010

Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex

article

Bimetallic Borohydrides in the System M(BH4)2–KBH4 (M = Mg, Mn): On the Structural Diversity

article

Chiroptical and Computational Studies of a Bridled Chiroporphyrin and of Its Nickel(II), Copper(II), and Zinc(II) Complexes

artículo científico publicado en 2006

Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+

Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+

scientific article published on 01 May 2004

Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B 3 H 8 ) 2 , CB 9 H 10 − and CB 11 H 12 −

Correlating Boron-Hydrogen Stretching Frequencies with Boron-Hydrogen Bond Lengths in Closoboranes: An Approach Using DFT Calculations

scholarly article by Hans Hagemann et al published 22 January 2018 in Helvetica Chimica Acta

Density-Functional Theory Investigation of the Geometric, Energetic, and Optical Properties of the Cobalt(II)tris(2,2‘-bipyridine) Complex in the High-Spin and the Jahn−Teller Active Low-Spin States

scientific article published on 01 September 2006

Density-Functional Theory Study of the Stereochemistry of Chloroiron(III) and Chloromanganese(III) Complexes of a Bridled Chiroporphyrin

artículo científico publicado en 2009

Dipole Moment and Polarizability of Tunable Intramolecular Charge Transfer States in Heterocyclic π-Conjugated Molecular Dyads Determined by Computational and Stark Spectroscopic Study

artículo científico publicado en 2018

Experimental evidence of ultrafast quenching of the 3MLCT luminescence in ruthenium(II) tris-bipyridyl complexes via a 3dd state

artículo científico publicado en 2013

Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum

scientific article published on 01 June 2020

First-principles study of the pressure dependence of the structural and vibrational properties of the ternary metal hydrideCa2RuH6

article

Halide Free M(BH4)2 (M = Sr, Ba, and Eu) Synthesis, Structure, and Decomposition

artículo científico publicado en 2016

Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2′-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex

scientific article published on 01 January 2009

Investigation of the reduced high-potential iron-sulfur protein from chromatium vinosum and relevant model compounds: a unified picture of the electronic structure of [Fe(4)S(4)](2+) systems through magnetic and optical studies.

artículo científico publicado en 2003

Ionic layered BaFCl andBa1−xSrxFClcompounds: Physical- and chemical-pressure effects

scholarly article in Physical Review B, vol. 82 no. 2, July 2010

Ligand exchange reactions on the chiral Au38 cluster: CD modulation caused by the modification of the ligand shell composition

artículo científico publicado en 2020

Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I)

scientific article published on 13 February 2020

On the role of ligand-field states for the photophysical properties of ruthenium(II) polypyridyl complexes

scholarly article by Qinchao Sun et al published January 2015 in Coordination Chemistry Reviews

Pd2Au36(SR)24 cluster: structure studies

artículo científico publicado en 2015

Photoswitching of the Dielectric Constant of the Spin-Crossover Complex [Fe(L)(CN)2]⋅H2O

scientific article published on 01 February 2006

Probing the Impact of Solvation on Photoexcited Spin Crossover Complexes with High-Precision X-ray Transient Absorption Spectroscopy

artículo científico publicado en 2017

Quantitative Spectra–Structure Relations for Borohydrides

Resolving the Ultrafast Changes of Chemically Inequivalent Metal-Ligand Bonds in Photoexcited Molecular Complexes with Transient X-ray Absorption Spectroscopy

artículo científico publicado en 2019

Revealing Hot and Long-Lived Metastable Spin States in the Photoinduced Switching of Solvated Metallogrid Complexes with Femtosecond Optical and X-ray Spectroscopies

artículo científico publicado en 2020

Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: II. aqueous [Fe(tpy)2]Cl2

artículo científico publicado en 2019

Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: aqueous [Fe(bpy)3]Cl2, a case study

artículo científico publicado en 2018

Tetrathiafulvalene-s-tetrazine: versatile platform for donor–acceptor systems and multifunctional ligands

scholarly article in RSC Advances, vol. 3 no. 10, 2013

Theoretical Study of Halogenated B12H nX(12- n)2- (X = F, Cl, Br)

scientific article published on 26 February 2019

Thiolato Protected Copper Sulfide Cluster with the Tentative Composition Cu74S15(2-PET)45

scientific article published on 04 February 2020

Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes

article

Ultrafast transient IR spectroscopy and DFT calculations of ruthenium(ii) polypyridyl complexes

artículo científico publicado en 2016

Unidirectional Photoisomerization of Styrylpyridine for Switching the Magnetic Behavior of an Iron(II) Complex: A MLCT Pathway in Crystalline Solids

Vibrational spectra and structure of borohydrides

Visualizing the coordination-spheres of photoexcited transition metal complexes with ultrafast hard X-rays

scientific article published on 01 May 2019

Where does the Raman optical activity of [Rh(en)3](3+) come from? Insight from a combined experimental and theoretical approach

article by Marie Humbert-Droz et al published 14 November 2014 in Physical Chemistry Chemical Physics

Lista de obras de

A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes.

A modified cyclen azaxanthone ligand as a new fluorescent probe for Zn2+

A novel ruthenium(ii) complex for two-photon absorption-based optical power limiting in the near-IR range

A theoretical study of the spectroscopic properties of B 2 H 6 and of a series of B xHyz−species ( x = 1−12, y = 3−14, z = 0−2): From BH 3 to B 12H122−

Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy)3](Cl)2 in the Low-Spin and in the High-Spin States

Ab initio static and molecular dynamics study of the absorption spectra of the 4-styrylpyridine photoswitch in its cis and trans forms

Ab initiocalculations of external-field shifts of the661−nmquadrupolar clock transition in neutral Ag atoms

Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B-H Species

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)

Al3Li4(BH4)13: a complex double-cation borohydride with a new structure

Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex

Bimetallic Borohydrides in the System M(BH4)2–KBH4 (M = Mg, Mn): On the Structural Diversity

Chiroptical and Computational Studies of a Bridled Chiroporphyrin and of Its Nickel(II), Copper(II), and Zinc(II) Complexes

Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+

Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+

Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B 3 H 8 ) 2 , CB 9 H 10 − and CB 11 H 12 −

Correlating Boron-Hydrogen Stretching Frequencies with Boron-Hydrogen Bond Lengths in Closoboranes: An Approach Using DFT Calculations

Density-Functional Theory Investigation of the Geometric, Energetic, and Optical Properties of the Cobalt(II)tris(2,2‘-bipyridine) Complex in the High-Spin and the Jahn−Teller Active Low-Spin States

Density-Functional Theory Study of the Stereochemistry of Chloroiron(III) and Chloromanganese(III) Complexes of a Bridled Chiroporphyrin

Dipole Moment and Polarizability of Tunable Intramolecular Charge Transfer States in Heterocyclic π-Conjugated Molecular Dyads Determined by Computational and Stark Spectroscopic Study

Experimental evidence of ultrafast quenching of the 3MLCT luminescence in ruthenium(II) tris-bipyridyl complexes via a 3dd state

Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum

First-principles study of the pressure dependence of the structural and vibrational properties of the ternary metal hydrideCa2RuH6

Halide Free M(BH4)2 (M = Sr, Ba, and Eu) Synthesis, Structure, and Decomposition

Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2′-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex

Investigation of the reduced high-potential iron-sulfur protein from chromatium vinosum and relevant model compounds: a unified picture of the electronic structure of [Fe(4)S(4)](2+) systems through magnetic and optical studies.

Ionic layered BaFCl andBa1−xSrxFClcompounds: Physical- and chemical-pressure effects

Ligand exchange reactions on the chiral Au38 cluster: CD modulation caused by the modification of the ligand shell composition

Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I)

On the role of ligand-field states for the photophysical properties of ruthenium(II) polypyridyl complexes

Pd2Au36(SR)24 cluster: structure studies

Photoswitching of the Dielectric Constant of the Spin-Crossover Complex [Fe(L)(CN)2]⋅H2O

Probing the Impact of Solvation on Photoexcited Spin Crossover Complexes with High-Precision X-ray Transient Absorption Spectroscopy

Quantitative Spectra–Structure Relations for Borohydrides

Resolving the Ultrafast Changes of Chemically Inequivalent Metal-Ligand Bonds in Photoexcited Molecular Complexes with Transient X-ray Absorption Spectroscopy

Revealing Hot and Long-Lived Metastable Spin States in the Photoinduced Switching of Solvated Metallogrid Complexes with Femtosecond Optical and X-ray Spectroscopies

Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: II. aqueous [Fe(tpy)2]Cl2

Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: aqueous [Fe(bpy)3]Cl2, a case study

Tetrathiafulvalene-s-tetrazine: versatile platform for donor–acceptor systems and multifunctional ligands

Theoretical Study of Halogenated B12H nX(12- n)2- (X = F, Cl, Br)

Thiolato Protected Copper Sulfide Cluster with the Tentative Composition Cu74S15(2-PET)45

Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes

Ultrafast transient IR spectroscopy and DFT calculations of ruthenium(ii) polypyridyl complexes

Unidirectional Photoisomerization of Styrylpyridine for Switching the Magnetic Behavior of an Iron(II) Complex: A MLCT Pathway in Crystalline Solids

Vibrational spectra and structure of borohydrides

Visualizing the coordination-spheres of photoexcited transition metal complexes with ultrafast hard X-rays

Where does the Raman optical activity of [Rh(en)3](3+) come from? Insight from a combined experimental and theoretical approach