List of works - Filipp Furche

(N2)3- radical chemistry via trivalent lanthanide salt/alkali metal reduction of dinitrogen: new syntheses and examples of (N2)2- and (N2)3- complexes and density functional theory comparisons of closed shell Sc3+, Y3+, and Lu3+ versus 4f(9) Dy3+.

scientific article published on 4 January 2011

5-Methoxyquinoline Photobasicity Is Mediated by Water Oxidation

scientific article published on 29 July 2019

Ab initio non-adiabatic molecular dynamics.

scientific article

Absolute Configuration ofD2-Symmetric Fullerene C84

scientific article published on 01 April 2002

Accelerating molecular property calculations with nonorthonormal Krylov space methods

scientific article

Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation.

scientific article published on 16 December 2013

Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules

scientific article published in February 2005

Assessing Excited State Methods by Adiabatic Excitation Energies

scientific article published on 19 July 2011

Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene

scientific article published on 27 March 2019

Asymmetric total synthesis of (+)-fumimycin via 1,2-addition to ketimines

scientific article published on 28 October 2010

Au34−: A Chiral Gold Cluster?

scientific article published on 01 January 2007

Basis set convergence of molecular correlation energy differences within the random phase approximation.

scientific article

Chiral cooperativity and solvent-induced tautomerism effects in electronic circular dichroism spectra of [2.2]paracyclophane ketimines

scientific article published in June 2009

Circular Dichroism and Conformational Dynamics of Cephams and Their Carba and Oxa Analogues

article

Communication: Random phase approximation renormalized many-body perturbation theory.

scientific article

Comparisons of lanthanide/actinide +2 ions in a tris(aryloxide)arene coordination environment

scientific article

Completing the series of +2 ions for the lanthanide elements: synthesis of molecular complexes of Pr2+, Gd2+, Tb2+, and Lu2+.

scientific article

Density functional theory and X-ray analysis of the structural variability in η5,η5,η1-tris(ring) rare earth/actinide tetramethylpyrrolyl complexes, (C5Me5)2M(NC4Me4).

scientific article

Developing the random phase approximation into a practical post-Kohn-Sham correlation model.

scientific article published in September 2008

Development and Implementation of Excited-State Gradients for Local Hybrid Functionals

scientific article published on 11 September 2019

Diastereoselective Coupling of Chiral Acetonide Trisubstituted Radicals with Alkenes.

scientific article published on 29 April 2016

Dinitrogen reduction via photochemical activation of heteroleptic tris(cyclopentadienyl) rare-earth complexes

scientific article published in March 2013

Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules

scientific article published on 27 March 2020

Effective one-particle energies from generalized Kohn-Sham random phase approximation: A direct approach for computing and analyzing core ionization energies

scientific article published on 01 October 2019

End-On Bridging Dinitrogen Complex of Scandium.

scientific article published on 28 September 2017

Expanding Thorium Hydride Chemistry Through Th²⁺, Including the Synthesis of a Mixed-Valent Th⁴⁺/Th³⁺ Hydride Complex

scientific article published on 15 March 2016

Expanding rare-earth oxidation state chemistry to molecular complexes of holmium(II) and erbium(II).

scientific article published on 14 May 2012

Expanding the Scope of RNA Metabolic Labeling with Vinyl Nucleosides and Inverse Electron-Demand Diels-Alder Chemistry

scientific article published on 25 July 2019

Facile bismuth-oxygen bond cleavage, C-H activation, and formation of a monodentate carbon-bound oxyaryl dianion, (C₆H₂(t)Bu₂-3,5-O-4)²⁻.

scientific article published on 18 March 2011

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration.

scientific article

First-order derivative couplings between excited states from adiabatic TDDFT response theory

scientific article published in February 2015

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

scientific article published in January 2010

Fluctuation-dissipation theorem density-functional theory

scientific article published in April 2005

Förster Energy Transfer and Davydov Splittings in Time-Dependent Density Functional Theory: Lessons from 2-Pyridone Dimer

scientific article published in April 2009

Harnessing the meta-generalized gradient approximation for time-dependent density functional theory

scientific article published in October 2012

Identification of the +2 oxidation state for uranium in a crystalline molecular complex, [K(2.2.2-cryptand)][(C5H4SiMe3)3U].

scientific article published on 28 August 2013

Identification of the Formal +2 Oxidation State of Plutonium: Synthesis and Characterization of {PuII[C5H3(SiMe3)2]3}.

scientific article published on 24 February 2017

Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations

scientific article published in 2022

In search of tris(trimethylsilylcyclopentadienyl) thorium

scientific article published on 29 October 2019

Insertion of CO2 and COS into Bi-C bonds: reactivity of a bismuth NCN pincer complex of an oxyaryl dianionic ligand, [2,6-(Me2NCH2)2C6H3]Bi(C6H2(t)Bu2O).

scientific article published on 10 May 2013

Is there symmetry breaking in the first excited singlet state of 2-pyridone dimer?

scientific article published in July 2010

Isolation of (CO)1- and (CO2)1- radical complexes of rare earths via Ln(NR2)3/K reduction and [K2(18-crown-6)2]2+ oligomerization

scientific article published on 28 March 2012

Isolation of +2 rare earth metal ions with three anionic carbocyclic rings: bimetallic bis(cyclopentadienyl) reduced arene complexes of La2+ and Ce2+ are four electron reductants.

scientific article

Isolation of a Square-Planar Th(III) Complex: Synthesis and Structure of [Th(OC6H2tBu2-2,6-Me-4)4]1

scientific article published on 31 July 2019

Isolation of a radical dianion of nitrogen oxide (NO)(2-).

scientific article published on 27 June 2010

Isolation of dysprosium and yttrium complexes of a three-electron reduction product in the activation of dinitrogen, the (N2)3- radical

scientific article published in August 2009

Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory

article

Libkrylov: A modular open‐source software library for extremely large on‐the‐fly matrix computations

scientific article published in 2023

Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles

scientific article published on 7 December 2016

Metal effects on ligand non-innocence in Group 5 complexes of the redox-active [ONO] pincer ligand

scientific article

Metal versus Ligand Reduction in Ln3+ Complexes of a Mesitylene-Anchored Tris(Aryloxide) Ligand.

scientific article published on 19 February 2018

Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation

scientific article published on 29 August 2019

Performance and Scope of Perturbative Corrections to Random-Phase Approximation Energies

scientific article published on 05 October 2018

Photoelectron Spectroscopy ofC84Dianions

scientific article published in Physical Review Letters

Photoelectron spectroscopy of fullerene dianions C76(2-), C78(2-), and C84(2-).

scientific article

Photoinduced intramolecular charge transfer in 4-(dimethyl)aminobenzonitrile--a theoretical perspective

scientific article published in February 2004

Property-optimized gaussian basis sets for molecular response calculations

scientific article

Quadratic Response Properties from TDDFT: Trials and Tribulations

scientific article published on 12 December 2017

Ring-Expanded Bicyclic β-Lactams: A Structure−Chiroptical Properties Relationship Investigation by Experiment and Calculations

scientific article published on 25 March 2011

Solution Synthesis, Structure, and CO2 Reduction Reactivity of a Scandium(II) Complex, {Sc[N(SiMe3 )2 ]3 }.

scientific article

Structural, spectroscopic, and theoretical comparison of traditional vs recently discovered Ln(2+) ions in the [K(2.2.2-cryptand)][(C5H4SiMe3)3Ln] complexes: the variable nature of Dy(2+) and Nd(2+).

scientific article

Structure of endohedral fullerene Eu@C74.

scientific article

Synthesis and Magnetism of Neutral, Linear Metallocene Complexes of Terbium(II) and Dysprosium(II)

scientific article published on 12 August 2019

Synthesis of (C5Me5)2(C5Me4H)UMe, (C5Me5)2(C5H5)UMe, and (C5Me5)2UMe[CH(SiMe3)2] from cationic metallocenes for the evaluation of sterically induced reduction.

scientific article published on 9 October 2008

Synthesis of the (N2)3- radical from Y2+ and its protonolysis reactivity to form (N2H2)2- via the Y[N(SiMe3)2]3/KC8 reduction system.

scientific article published in March 2011

Synthesis, Structure, and Reactivity of the Sterically Crowded Th3+ Complex (C5Me5)3Th Including Formation of the Thorium Carbonyl, [(C5Me5)3Th(CO)][BPh4].

scientific article

Synthesis, structure, and density functional theory analysis of a scandium dinitrogen complex, [(C(5)Me(4)H)(2)Sc](2)(mu-eta(2):eta(2)-N(2)).

scientific article published on August 2010

Synthesis, structure, and magnetism of an f element nitrosyl complex, (C5Me4H)3UNO.

scientific article published on 23 December 2011

Synthesis, structure, and physical properties for a series of trigonal bipyramidal M(II)-Cl complexes with intramolecular hydrogen bonds

scientific article published on 15 February 2012

Synthesis, structure, and reactivity of crystalline molecular complexes of the {[C5H3(SiMe3)2]3Th}1- anion containing thorium in the formal +2 oxidation state.

scientific article published on 3 November 2014

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

scientific article published on 01 May 2020

The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry

scientific article published in January 2006

Theoretical Study of Divalent Bis(Pentaisopropylcyclopentadienyl) Actinocenes

scientific article published on 18 November 2019

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations

article

Using Diamagnetic Yttrium and Lanthanum Complexes to Explore Ligand Reduction and C–H Bond Activation in a Tris(aryloxide)mesitylene Ligand System

scientific article published on 24 September 2018

Varying the Lewis base coordination of the Y2N2 core in the reduced dinitrogen complexes {[(Me3Si)2N]2(L)Y}2(μ-η2:η2-N2) (L = benzonitrile, pyridines, triphenylphosphine oxide, and trimethylamine N-oxide).

scientific article published on 3 July 2012

What Is the Price of Open-Source Software?

scientific article

List of works by Filipp Furche

(N2)3- radical chemistry via trivalent lanthanide salt/alkali metal reduction of dinitrogen: new syntheses and examples of (N2)2- and (N2)3- complexes and density functional theory comparisons of closed shell Sc3+, Y3+, and Lu3+ versus 4f(9) Dy3+.

5-Methoxyquinoline Photobasicity Is Mediated by Water Oxidation

Ab initio non-adiabatic molecular dynamics.

Absolute Configuration ofD2-Symmetric Fullerene C84

Accelerating molecular property calculations with nonorthonormal Krylov space methods

Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation.

Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules

Assessing Excited State Methods by Adiabatic Excitation Energies

Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene

Asymmetric total synthesis of (+)-fumimycin via 1,2-addition to ketimines

Au34−: A Chiral Gold Cluster?

Basis set convergence of molecular correlation energy differences within the random phase approximation.

Chiral cooperativity and solvent-induced tautomerism effects in electronic circular dichroism spectra of [2.2]paracyclophane ketimines

Circular Dichroism and Conformational Dynamics of Cephams and Their Carba and Oxa Analogues

Communication: Random phase approximation renormalized many-body perturbation theory.

Comparisons of lanthanide/actinide +2 ions in a tris(aryloxide)arene coordination environment

Completing the series of +2 ions for the lanthanide elements: synthesis of molecular complexes of Pr2+, Gd2+, Tb2+, and Lu2+.

Density functional theory and X-ray analysis of the structural variability in η5,η5,η1-tris(ring) rare earth/actinide tetramethylpyrrolyl complexes, (C5Me5)2M(NC4Me4).

Developing the random phase approximation into a practical post-Kohn-Sham correlation model.

Development and Implementation of Excited-State Gradients for Local Hybrid Functionals

Diastereoselective Coupling of Chiral Acetonide Trisubstituted Radicals with Alkenes.

Dinitrogen reduction via photochemical activation of heteroleptic tris(cyclopentadienyl) rare-earth complexes

Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules

Effective one-particle energies from generalized Kohn-Sham random phase approximation: A direct approach for computing and analyzing core ionization energies

End-On Bridging Dinitrogen Complex of Scandium.

Expanding Thorium Hydride Chemistry Through Th²⁺, Including the Synthesis of a Mixed-Valent Th⁴⁺/Th³⁺ Hydride Complex

Expanding rare-earth oxidation state chemistry to molecular complexes of holmium(II) and erbium(II).

Expanding the Scope of RNA Metabolic Labeling with Vinyl Nucleosides and Inverse Electron-Demand Diels-Alder Chemistry

Facile bismuth-oxygen bond cleavage, C-H activation, and formation of a monodentate carbon-bound oxyaryl dianion, (C₆H₂(t)Bu₂-3,5-O-4)²⁻.

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration.

First-order derivative couplings between excited states from adiabatic TDDFT response theory

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

Fluctuation-dissipation theorem density-functional theory

Förster Energy Transfer and Davydov Splittings in Time-Dependent Density Functional Theory: Lessons from 2-Pyridone Dimer

Harnessing the meta-generalized gradient approximation for time-dependent density functional theory

Identification of the +2 oxidation state for uranium in a crystalline molecular complex, [K(2.2.2-cryptand)][(C5H4SiMe3)3U].

Identification of the Formal +2 Oxidation State of Plutonium: Synthesis and Characterization of {PuII[C5H3(SiMe3)2]3}.

Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations

In search of tris(trimethylsilylcyclopentadienyl) thorium

Insertion of CO2 and COS into Bi-C bonds: reactivity of a bismuth NCN pincer complex of an oxyaryl dianionic ligand, [2,6-(Me2NCH2)2C6H3]Bi(C6H2(t)Bu2O).

Is there symmetry breaking in the first excited singlet state of 2-pyridone dimer?

Isolation of (CO)1- and (CO2)1- radical complexes of rare earths via Ln(NR2)3/K reduction and [K2(18-crown-6)2]2+ oligomerization

Isolation of +2 rare earth metal ions with three anionic carbocyclic rings: bimetallic bis(cyclopentadienyl) reduced arene complexes of La2+ and Ce2+ are four electron reductants.

Isolation of a Square-Planar Th(III) Complex: Synthesis and Structure of [Th(OC6H2tBu2-2,6-Me-4)4]1

Isolation of a radical dianion of nitrogen oxide (NO)(2-).

Isolation of dysprosium and yttrium complexes of a three-electron reduction product in the activation of dinitrogen, the (N2)3- radical

Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory

Libkrylov: A modular open‐source software library for extremely large on‐the‐fly matrix computations

Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles

Metal effects on ligand non-innocence in Group 5 complexes of the redox-active [ONO] pincer ligand

Metal versus Ligand Reduction in Ln3+ Complexes of a Mesitylene-Anchored Tris(Aryloxide) Ligand.

Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation

Performance and Scope of Perturbative Corrections to Random-Phase Approximation Energies

Photoelectron Spectroscopy ofC84Dianions

Photoelectron spectroscopy of fullerene dianions C76(2-), C78(2-), and C84(2-).

Photoinduced intramolecular charge transfer in 4-(dimethyl)aminobenzonitrile--a theoretical perspective

Property-optimized gaussian basis sets for molecular response calculations

Quadratic Response Properties from TDDFT: Trials and Tribulations

Ring-Expanded Bicyclic β-Lactams: A Structure−Chiroptical Properties Relationship Investigation by Experiment and Calculations

Solution Synthesis, Structure, and CO2 Reduction Reactivity of a Scandium(II) Complex, {Sc[N(SiMe3 )2 ]3 }.

Structural, spectroscopic, and theoretical comparison of traditional vs recently discovered Ln(2+) ions in the [K(2.2.2-cryptand)][(C5H4SiMe3)3Ln] complexes: the variable nature of Dy(2+) and Nd(2+).

Structure of endohedral fullerene Eu@C74.

Synthesis and Magnetism of Neutral, Linear Metallocene Complexes of Terbium(II) and Dysprosium(II)

Synthesis of (C5Me5)2(C5Me4H)UMe, (C5Me5)2(C5H5)UMe, and (C5Me5)2UMe[CH(SiMe3)2] from cationic metallocenes for the evaluation of sterically induced reduction.

Synthesis of the (N2)3- radical from Y2+ and its protonolysis reactivity to form (N2H2)2- via the Y[N(SiMe3)2]3/KC8 reduction system.

Synthesis, Structure, and Reactivity of the Sterically Crowded Th3+ Complex (C5Me5)3Th Including Formation of the Thorium Carbonyl, [(C5Me5)3Th(CO)][BPh4].

Synthesis, structure, and density functional theory analysis of a scandium dinitrogen complex, [(C(5)Me(4)H)(2)Sc](2)(mu-eta(2):eta(2)-N(2)).

Synthesis, structure, and magnetism of an f element nitrosyl complex, (C5Me4H)3UNO.

Synthesis, structure, and physical properties for a series of trigonal bipyramidal M(II)-Cl complexes with intramolecular hydrogen bonds

Synthesis, structure, and reactivity of crystalline molecular complexes of the {[C5H3(SiMe3)2]3Th}1- anion containing thorium in the formal +2 oxidation state.

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry

Theoretical Study of Divalent Bis(Pentaisopropylcyclopentadienyl) Actinocenes

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations

Using Diamagnetic Yttrium and Lanthanum Complexes to Explore Ligand Reduction and C–H Bond Activation in a Tris(aryloxide)mesitylene Ligand System

Varying the Lewis base coordination of the Y2N2 core in the reduced dinitrogen complexes {[(Me3Si)2N]2(L)Y}2(μ-η2:η2-N2) (L = benzonitrile, pyridines, triphenylphosphine oxide, and trimethylamine N-oxide).

What Is the Price of Open-Source Software?