1. S. M. Parker, D. Rappoport, F. Furche,
    Quadratic response properties from TDDFT: trials and tribulations,
    submitted, (2017).
  2. V. K. Voora, S. G. Balasubramani, F. Furche,
    Variational Generalized Kohn-Sham Approach Combining Random Phase Approximation and Green’s Function Methods,
    submitted, (2017).
  3. D. H. Woen, G. P. Chen, J. W. Ziller, T. J. Boyle, F. Furche, W. J. Evans,
    An End-on Bridging Dinitrogen Complex of Scandium ,
    J. Am. Chem. Soc., (2017); doi: 10.1021/jacs.7b08456 .
  4. M. E. Fieser, C. T. Palumbo, H. S. La Pierre, D. P. Halter, V. K. Voora, J. W. Ziller, F. Furche, K. Meyer, W. J. Evans,
    Comparisons of lanthanide/actinide +2 ions in a tris(aryloxide)arene coordination environment ,
    Chem. Sci., (2017); doi: 10.1039/C7SC02337E .
  5. M. T. Dumas, G. P. Chen, J. Y. Hu, M. A. Nascimento, J. M. Rawson, J. W. Ziller, F. Furche, W. J. Evans,
    Synthesis and reductive chemistry of bimetallic and trimetallic rare-earth metallocene hydrides with (C5H4SiMe3)1− ligands,
    J. Organomet. Chem., 849-850, (2017), 38 - 47; doi: 10.1016/j.jorganchem.2017.05.057 .
  6. G. P. Chen, V. K. Voora, M. M. Agee, S. G. Balasubramani, F. Furche,
    Random-Phase Approximation Methods,
    Annu. Rev. Phys. Chem., 68, (2017), 421-445; doi: 10.1146/annurev-physchem-040215-112308 .
  7. C. J. Windorff, G. P. Chen, J. N. Cross, W. J. Evans, F. Furche, A. J. Gaunt, M. T. Janicke, S. A. Kozimor, B. L. Scott,
    Identification of the Formal +2 Oxidation State of Plutonium: Synthesis and Characterization of {PuII[C5H3(SiMe3)2]3},
    J. Am. Chem. Soc., 139, (2017), 3970–3973; doi: 10.1021/jacs.7b00706 .
  8. R. R. Langeslay, G. P. Chen, C. J. Windorff, A. K. Chan, J. W. Ziller, F. Furche, W. J. Evans,
    Synthesis, Structure, and Reactivity of the Sterically Crowded Th3+ Complex (C5Me5)3Th Including Formation of the Thorium Carbonyl, [(C5Me5)3Th(CO)][BPh4],
    J. Am. Chem. Soc., 139, (2017), 3387-3398; doi: 10.1021/jacs.6b10826 .
  9. D. H. Woen, G. P. Chen, J. W. Ziller, T. J. Boyle, F. Furche, W. J. Evans,
    Solution Synthesis, Structure, and CO2 Reduction Reactivity of a Scandium(II) Complex, {Sc[N(SiMe3)2]3},
    Angew. Chem, 129, (2017), 2082-2085; doi: 10.1002/ange.201611758 .
  10. M. Muuronen, S. M. Parker, E. Berardo, A. Le, M. Zwijnenburg, F. Furche,
    Mechanism of Photocatalytic Water Oxidation on Small TiO2 Nanoparticles,
    Chem. Sci., 8, (2017), 2179-2183; doi: 10.1039/C6SC04378J .



  1. R. C. Steinhardt, C. M. Rathbun, B. T. Krull, J. M. Yu, Y. Yang, B. D. Nguyen, J. Kwon, D. C. McCutcheon, K. A. Jones, F. Furche, J. A. Prescher,
    Brominated Luciferins Are Versatile Bioluminescent Probes,
    ChemBioChem, 18, (2016), 96 - 100; doi: 10.1002/cbic.201600564 .
  2. J. C. Vincent, M. Muuronen, K. C. Pearce, L. N. Mohanam, E. Tapavicza, F. Furche,
    That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation,
    J. Phys. Chem. Lett., 7, (2016), 4185 - 4190; doi: 10.1021/acs.jpclett.6b02037 .
  3. S. M. Parker, S. Roy, F. Furche,
    Unphysical divergences in response theory,
    J. Chem. Phys., 145, (2016), 134105; doi: 10.1063/1.4963749 .
  4. E. Tapavicza, F. Furche, D. Sundholm,
    Importance of vibronic effects in the UV-Vis spectrum of the 7,7,8,8-tetracyanoquinodimethane anion,
    J. Chem. Theory Comput., (2016); doi: 10.1021/acs.jctc.6b00720 .
  5. F. Furche, B. Krull, B. D. Nguyen, J. Kwon,
    Accelerating molecular property calculations with nonorthonormal Krylov space methods,
    J. Chem. Phys., 144, (2016), 174105; doi: 10.1063/1.4947245 .
  6. D. J. Tao, M. Muuronen, Y. Slutskyy, A. Le, F. Furche, L. E. Overman,
    Diastereoselective Coupling of Chiral Acetonide Trisubstituted Radicals with Alkenes,
    Chem. Eur. J., 22, (2016), 8786–8790; doi: 10.1002/chem.201601957 .
  7. R. R. Langeslay, M. E. Fieser, J. W. Ziller, F. Furche, W. J. Evans,
    Expanding Thorium Hydride Chemistry Through Th2+, Including the Synthesis of a Mixed-Valent Th4+/Th3+ Hydride Complex,
    J. Am. Chem. Soc., 138, (2016), 4036–4045; doi: 10.1021/jacs.5b11508 .



  1. C. M. Kotyk, M. E. Fieser, C. T. Palumbo, J. W. Ziller, L. E. Darago, J. R. Long, F. Furche, W. J. Evans,
    Isolation of +2 Rare Earth Ions with Three Anionic Carbocyclic Rings: Bimetallic Bis(cyclopentadienyl) Reduced Arene Complexes of La2+ and Ce2+ are Four Electron Reductants,
    Chem. Sci., 6, (2015), 7267–7273; doi: 10.1039/C5SC02486B .
  2. M. E. Fieser, M. R. MacDonald, B. T. Krull, J. E. Bates, J. W. Ziller, F. Furche, W. J. Evans,
    Structural, Spectroscopic, and Theoretical Comparison of Traditional vs Recently Discovered Ln2+ Ions in the [K(2.2.2-cryptand)][(C$_5$H$_4$SiMe$_3$)$_3$Ln] Complexes: The Variable Nature of Dy2+ and Nd2+,
    J. Am. Chem. Soc., 137, (2015), 369–382; doi: 10.1021/ja510831n .
  3. J. F. Corbey, D. H. Woen, C. T. Palumbo, M. E. Fieser, J. W. Ziller, F. Furche, W. J. Evans,
    Ligand Effects in the Synthesis of Ln2+ Complexes by Reduction of Tris(cyclopentadienyl) Precursors Including C–H Bond Activation of an Indenyl Anion,
    Organometallics, 34, (2015), 3909–3921; doi: 10.1021/acs.organomet.5b00500 .
  4. Q. Ou, G. D. Bellchambers, F. Furche, J. E. Subotnik,
    First-order derivative couplings between excited states from adiabatic TDDFT response theory,
    J. Chem. Phys., 142, (2015), 064114; doi: 10.1063/1.4906941 .
  5. M. E. Fieser, C. W. Johnson, J. E. Bates, J. W. Ziller, F. Furche, W. J. Evans,
    Dinitrogen Reduction, Sulfur Reduction, and Isoprene Polymerization via Photochemical Activation of Trivalent Bis(cyclopentadienyl) Rare Earth Allyl Complexes,
    Organometallics, 34, (2015), 4387–4393; doi: 10.1021/acs.organomet.5b00613 .
  6. R. R. Langeslay, M. E. Fieser, J. W. Ziller, F. Furche, W. J. Evans,
    Synthesis, structure, and reactivity of crystalline molecular complexes of the {[C$_5$H$_3$(SiMe$_3$)$_2$]$_3$Th}1- anion containing thorium in the formal +2 oxidation state,
    Chem. Sci., 6, (2015), 517–521; doi: 10.1039/C4SC03033H .



  1. S. Hananouchi, B. T. Krull, J. W. Ziller, F. Furche, A. F. Heyduk,
    Metal effects on ligand non-innocence in Group 5 complexes of the redox-active [ONO] pincer ligand,
    Dalton Trans., 43, (2014), 17991–18000; doi: 10.1039/C4DT02259A .
  2. M. P. Johansson, I. Warnke, A. Le, F. Furche,
    At What Size do Neutral Gold Clusters Turn Three-Dimensional?,
    J. Phys. Chem. C, 118, (2014), 29370–29377; doi: 10.1021/jp505776d .
  3. M. E. Fieser, T. J. Mueller, J. E. Bates, J. W. Ziller, F. Furche, W. J. Evans,
    Differentiating Chemically Similar Lewis Acid Sites in Heterobimetallic Complexes: The Rare-Earth Bridged Hydride (C$_5$Me$_5$)$_2$Ln(μ-H)$_2$Ln'(C$_5$Me$_5$)$_2$ and Tuckover Hydride (C$_5$Me$_5$)$_2$Ln(μ-H)(μ-η1:η5-CH$_2$C$_5$Me$_4$)Ln'(C$_5$Me$_5$) Systems,
    Organometallics, 33, (2014), 3382–3890; doi: 10.1021/om500624x .
  4. F. Furche, R. Ahlrichs, C. Hättig, W. Klopper, F. Weigend, M. Sierka,
    Turbomole,
    WIREs Comput. Mol. Sci., 4, (2014), 91–100; doi: 10.1002/wcms.1162 .
  5. A. M. Burow, J. E. Bates, F. Furche, H. Eshuis,
    Analytical first-order molecular properties and forces within the adiabatic connection random phase approximation,
    J. Chem. Theory Comput., 10, (2014), 180–194; doi: 10.1021/ct4008553 .



  1. J. E. Bates, F. Furche,
    Random phase approximation renormalized many-body perturbation theory,
    J. Chem. Phys., 139, (2013), 171103; doi: 10.1063/1.4827254 .
  2. M. R. MacDonald, M. E. Fieser, J. E. Bates, J. W. Ziller, F. Furche, W. J. Evans,
    Identification of the +2 Oxidation State for Uranium in a Crystalline Molecular Complex, [K(2.2.2-Cryptand)][(C$_5$H$_4$SiMe$_3$)$_3$U],
    J. Am. Chem. Soc., 135, (2013), 13310–13313; doi: 10.1021/ja406791t .
  3. S. A. Epstein, E. Tapavicza, F. Furche, S. A. Nizkorodov,
    Direct photolysis of carbonyl compounds dissolved in cloud and fog$~$droplets,
    Atmos. Chem. Phys., 13, (2013), 9461–9477; doi: 10.5194/acp-13-9461-2013 .
  4. E. Tapavicza, G. Bellchambers, J. C. Vincent, F. Furche,
    Ab-initio non-adiabatic dynamics,
    Phys. Chem. Chem. Phys., 15, (2013), 18336–18348; doi: 10.1039/c3cp51514a .
  5. M. R. MacDonald, J. E. Bates, J. W. Ziller, F. Furche, W. J. Evans,
    Completing the Series of +2 Ions for the Lanthanide Elements: Synthesis of Molecular Complexes of Pr2+, Gd2+, Tb2+, and Lu2+,
    J. Am. Chem. Soc., 135, (2013), 9857–9868; doi: 10.1021/ja403753j .
  6. D. R. Kindra, I. J. Casely, M. E. Fieser, J. W. Ziller, F. Furche, W. J. Evans,
    Insertion of CO$_2$ and COS into Bi–C Bonds: Reactivity of a Bismuth NCN Pincer Complex of an Oxyaryl Dianionic Ligand, [2,6-(Me$_2$NCH$_2$)$_2$C$_6$H$_3$]Bi(C$_6$H$_2$$^t$Bu$_2$O),
    J. Am. Chem. Soc., 135, (2013), 7777-7787; doi: 10.1021/ja403133f .
  7. M. E. Fieser, J. E. Bates, J. W. Ziller, F. Furche, W. J. Evans,
    Dinitrogen Reduction via Photochemical Activation of Heteroleptic Tris(cyclopentadienyl) Rare-Earth Complexes,
    J. Am Chem. Soc., 135, (2013), 3804–3807; doi: 10.1021/ja400664s .
  8. C. L. Webster, J. E. Bates, M. Fang, J. W. Ziller, F. Furche, W. J. Evans,
    Density Functional Theory and X-ray Analysis of the Structural Variability in $\eta^5,\eta^5,\eta^1$-Tris(ring) Rare Earth/Actinide Tetramethylpyrrolyl Complexes, (C$_5$Me$_5$)$_2$M(NC$_4$Me$_4$),
    Inorg. Chem., 52, (2013), 3565–3572; doi: 10.1021/ic300905r .



  1. J. E. Bates, F. Furche,
    Harnessing the meta-generalized gradient approximation for time-dependent density functional theory,
    J. Chem. Phys., 137, (2012), 164105; doi: 10.1063/1.4759080 .
  2. J. F. Corbey, J. H. Farnaby, J. E. Bates, J. W. Ziller, F. Furche, W. J. Evans,
    Varying the Lewis Base Coordination of the Y$_2$N$_2$ Core in the Reduced Dinitrogen Complexes {[(Me$_3$Si)$_2$N]$_2$(L)Y}$_2$($\mu-\eta^2:\eta^2-$N$_2$) (L = Benzonitrile, Pyridines, Triphenylphosphine Oxide, and Trimethylamine N-Oxide),
    Inorg. Chem., 51, (2012), 7867–7874; doi: 10.1021/ic300934g .
  3. M. R. MacDonald, J. E. Bates, M. E. Fieser, J. W. Ziller, F. Furche, W. J. Evans,
    Expanding Rare-Earth Oxidation State Chemistry to Molecular Complexes of Holmium(II) and Erbium(II),
    J. Am. Chem. Soc., 134, (2012), 8420–8423; doi: 10.1021/ja303357w .
  4. M. Fang, J. W. Ziller, J. E. Bates, F. Furche, W. J. Evans,
    Isolation of (CO)1- and (CO$_2$)1- Radical Complexes of Rare Earths via Ln(NR$_2$)$_3$/K Reduction and [K$_2$(18-crown-6)$_2$]2+ Oligomerization,
    J. Am. Chem. Soc., 134, (2012), 6064–6067; doi: 10.1021/ja211220r .
  5. H. Eshuis, F. Furche,
    Basis set convergence of molecular correlation energy differences within the random phase approximation,
    J. Chem. Phys., 136, (2012), 084105; doi: 10.1063/1.3687005 .
  6. N. S. Sickerman, Y. J. Park, G. K.-Y. Ng, J. E. Bates, M. Hilkert, J. W. Ziller, F. Furche, A. S. Borovik,
    Synthesis, Structure, and Physical Properties for a Series of Trigonal Bipyramidal M$^{\text{II}}$-Cl Complexes with Intramolecular Hydrogen Bonds,
    Dalton Trans., 41, (2012), 4358–4364; doi: 10.1039/C2DT12244H .
  7. N. A. Siladke, K. R. Meihaus, J. W. Ziller, M. Fang, F. Furche, J. R. Long, W. J. Evans,
    Synthesis, Structure, and Magnetism of an $f$ Element Nitrosyl Complex, (C$_5$Me$_4$H)$_3$UNO,
    J. Am. Chem. Soc., 134, (2012), 1243–1249; doi: 10.1021/ja2096128 .
  8. H. Eshuis, J. E. Bates, F. Furche,
    Electron Correlation Methods Based on the Random Phase Approximation,
    Theor. Chem. Acc., 131, (2012), 1084; doi: 10.1007/s00214-011-1084-8 .
  9. I. Warnke, F. Furche,
    Circular Dichroism: electronic,
    WIREs Comput. Mol. Sci., 2, (2012), 150–166; doi: 10.1002/wcms.55 .



  1. E. Tapavicza, A. M. Meyer, F. Furche,
    Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations,
    Phys. Chem. Chem. Phys., 13, (2011), 20986–20998; doi: 10.1039/c1cp21292c .
  2. R. Send, M. Kühn, F. Furche,
    Assessing Excited State Methods by Adiabatic Excitation Energies,
    J. Chem. Theory Comput., 7, (2011), 2376–2386; doi: 10.1021/ct200272b .
  3. H. Eshuis, F. Furche,
    A parameter-free density functional that works for non-covalent interactions,
    J. Phys. Chem. Lett., 2, (2011), 983–989; doi: 10.1021/jz200238f .
  4. M. Woźnica, A. Butkiewicz, A. Grzywacz, P. Kowalska, M. Masnyk, K. Michalak, R. Luboradzki, F. Furche, H. Kruse, S. Grimme, J. Frelek,
    Ring-Expanded Bicyclic β-Lactams: A Structure-Chiroptical Properties Relationship Investigation by Experiment and Calculations,
    J. Org. Chem., 76, (2011), 3306–3319; doi: 10.1021/jo200171w .
  5. I. J. Casely, J. W. Ziller, M. Fang, F. Furche, W. J. Evans,
    Facile Bismuth-Oxygen Bond Cleavage, C-H Activation, and Formation of a Monodentate Carbon-Bound Oxyaryl Dianion, (C$_6$H$_2^t$Bu$_2$-3,5-O-4)2-,
    J. Am. Chem. Soc., 133, (2011), 5244–5247; doi: 10.1021/ja201128d .
  6. M. Fang, D. S. Lee, J. W. Ziller, R. J. Doedens, J. E. Bates, F. Furche, W. J. Evans,
    Synthesis of the (N$_2$)3- Radical from Y2+ and Its Protonolysis Reactivity To Form (N$_2$H$_2$)2- via the Y[N(SiMe$_3$)$_2$]$_3$/KC$_8$ Reduction System,
    J. Am. Chem. Soc., 133, (2011), 3784–3787; doi: 10.1021/ja1116827 .
  7. M. Fang, J. E. Bates, S. E. Lorenz, D. S. Lee, D. B. Rego, J. W. Ziller, F. Furche, W. J. Evans,
    (N$_2$)3- Radical Chemistry via Trivalent Lanthanide Salt/Alkali Metal Reduction of Dinitrogen: New Syntheses and Examples of (N$_2$)2- and (N$_2$)3- Complexes and Density Functional Theory Comparisons of Closed Shell Sc3+, Y3+, and Lu3+ versus 4$f^9$ Dy3+,
    Inorg. Chem., 50, (2011), 1459–1469; doi: 10.1021/ic102016k .



  1. P. J. Gross, F. Furche, M. Nieger, S. Bräse,
    Asymmetric total synthesis of (+)-fumimycin via 1,2-addition to ketimines,
    Chem. Commun., 46, (2010), 9215–9217; doi: 10.1039/c0cc03399e .
  2. M. K. Takase, M. Fang, J. W. Ziller, F. Furche, W. J. Evans,
    Reduction chemistry of the mixed ligand metallocene [(C$_5$Me$_5$)(C$_8$H$_8$)U]$_2$(μ-C$_8$H$_8$) with bipyridines,
    Inorg. Chim. Acta, 364, (2010), 167–171; doi: 10.1016/j.ica.2010.07.074 .
  3. D. Rappoport, F. Furche,
    Property-optimized Gaussian basis sets for molecular response calculations,
    J. Chem. Phys., 133, (2010), 134105; doi: 10.1063/1.3484283 .
  4. S. Demir, S. E. Lorenz, M. Fang, F. Furche, G. Meyer, J. W. Ziller, W. J. Evans,
    Synthesis, Structure, and Density Functional Theory Analysis of a Scandium Dinitrogen Complex, [(C$_5$Me$_4$H)$_2$Sc]$_2$(μ-$\eta^2$:$\eta^2$-N$_2$),
    J. Am. Chem. Soc., 132, (2010), 11151–11158; doi: 10.1021/ja102681w .
  5. W. J. Evans, M. Fang, J. E. Bates, F. Furche, J. W. Ziller, M. D. Kiesz, J. I. Zink,
    Isolation of a radical dianion of nitrogen oxide (NO)2-,
    Nature Chem., 2, (2010), 644–647; doi: 10.1038/nchem.701 .
  6. D. Lee, F. Furche, K. Burke,
    Accuracy of electron affinities of atoms in approximate density functional theory,
    J. Phys. Chem. Lett., 1, (2010), 2124–2129; doi: 10.1021/jz1007033 .
  7. H. Eshuis, J. Yarkony, F. Furche,
    Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration,
    J. Chem. Phys., 132, (2010), 234114; doi: 10.1063/1.3442749 .
  8. E. Sagvolden, F. Furche,
    Is there symmetry breaking in the first excited singlet state of 2-pyridone dimer?,
    J. Phys. Chem. A, 114, (2010), 6897–6903; doi: 10.1021/jp102637e .
  9. M. Woźnica, P. Kowalska, R. Łysek, M. Masynk, M. Górecki, M. Kwit, F. Furche, J. Frelek,
    Stereochemical Assignment of β-lactam Antibiotics and their Analogues by Electronic Circular Dichroism Spectroscopy,
    Curr. Org. Chem., 14, (2010), 1022–1036; doi: 10.2174/138527210791130497 .
  10. R. Send, F. Furche,
    First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance,
    J. Chem. Phys., 132, (2010), 044107; doi: 10.1063/1.3292571 .



  1. W. J. Evans, J. Walensky, F. Furche, A. G. DiPasquale, A. L. Rheingold,
    Trigonal-planar versus pyramidal geometries in the tris(ring) heteroleptic divalent lanthanide complexes (C$_5$Me$_5$)Ln($\mu-\eta^6:\eta^1-$Ph)$_2$BPh$_2$: crystallographic and density functional theory analysis,
    Organometallics, 28, (2009), 6073–6078; doi: 10.1021/om9006104 .
  2. W. J. Evans, M. Fang, G. Zucchi, F. Furche, J. W. Ziller, R. M. Hoekstra, J. I. Zink,
    Isolation of dysprosium and yttrium complexes of a three-electron reduction product in the activation of dinitrogen, the (N$_2$)3- radical,
    J. Am. Chem. Soc., 131, (2009), 11195–11202; doi: 10.1021/ja9036753 .
  3. D. Rappoport, F. Furche,
    Structure of endohedral fullerene Eu@C74,
    Phys. Chem. Chem. Phys., 11, (2009), 6353–6358; doi: 10.1039/B902098E .
  4. E. Sagvolden, F. Furche, A. Köhn,
    Förster energy transfer and Davydov splittings in time-dependent density functional theory: Lessons from 2-pyridone dimer,
    J. Chem. Theor. Comput., 5, (2009), 873–880; doi: 10.1021/ct800551g .
  5. I. Warnke, S. Ay, S. Bräse, F. Furche,
    Chiral cooperativity and solvent-induced tautomerism effects in electronic circular dichroism spectra of [2.2]paracyclophane ketimines,
    J. Phys. Chem. A, 113, (2009), 6987–6993; doi: 10.1021/jp902563z .



  1. W. J. Evans, J. R. Walensky, F. Furche, J. W. Ziller, A. G. DiPasquale, A. L. Rheingold,
    Synthesis of (C$_5$Me$_5$)$_2$(C$_5$Me$_4$H)UMe, (C$_5$Me$_5$)$_2$(C$_5$H$_5$)UMe, and (C$_5$Me$_5$)$_2$UMe[CH(SiMe$_3$)$_2$] from cationic metallocenes for the evaluation of sterically induced reduction,
    Inorg. Chem., 47, (2008), 10169–10176; doi: 10.1021/ic801232e .
  2. F. Furche,
    Developing the random phase approximation into a practical post-Kohn-Sham correlation model,
    J. Chem. Phys., 129, (2008), 114105; doi: 10.1063/1.2977789 .
  3. M. P. Johansson, A. Lechtken, D. Schooss, M. M. Kappes, F. Furche,
    2D-3D transition of gold cluster anions resolved,
    Phys. Rev. A, 77, (2008), 053202; doi: 10.1103/PhysRevA.77.053202 .



  1. D. Rappoport, F. Furche,
    Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory,
    J. Chem. Phys., 126, (2007), 201104; doi: 10.1063/1.2744026 .
  2. J. Frelek, P. Kowalska, M. Masnyk, A. Kazimierski, A. Korda, M. Woźnica, M. Chmielewski, F. Furche,
    Circular dichroism and conformational dynamics of cephams and their carba- and oxaanalogues,
    Chem. Eur. J., 13, (2007), 6732 - 6744; doi: 10.1002/chem.200700127 .
  3. A. Lechtken, D. Schooss, J. Stairs, M. N. Blom, F. Furche, B. von Issendorf, M. M. Kappes,
    Au$_{34}^-$: A chiral gold cluster?,
    Angew. Chem. Int. Ed., 46, (2007), 2944–2948; doi: 10.1002/anie.200604760 .



  1. F. Furche, J. P. Perdew,
    The performance of semi-local and hybrid density functionals in $3d$ transition metal chemistry,
    J. Chem. Phys., 124, (2006), 044103; doi: 10.1063/1.2162161 .



  1. F. Furche, T. VanVoorhis,
    Fluctuation-dissipation theorem density functional theory,
    J. Chem. Phys., 122, (2005), 164106; doi: 10.1063/1.1884112 .
  2. O. T. Ehrler, F. Furche, J. M. Weber, M. M. Kappes,
    Photoelectron spectroscopy of fullerene dianions C$_{76}^{2-}$, C$_{78}^{2-}$, and C$_{84}^{2-}$,
    J. Chem. Phys., 122, (2005), 094321; doi: 10.1063/1.1859272 .
  3. D. Rappoport, F. Furche,
    Analytical time-dependent density functional derivative methods within the RI-\textit{J} approximation, an approach to excited states of large molecules,
    J. Chem. Phys., 122, (2005), 064105; doi: 10.1063/1.1844492 .



  1. S. Gilb, K. Jacobsen, D. Schooss, F. Furche, R. Ahlrichs, M. M. Kappes,
    Electronic photodissociation spectroscopy of Au$_n^-\cdot$Xe (n = 7–11) versus time-dependent density functional theory prediction,
    J. Chem. Phys., 121, (2004), 4619–4627; doi: 10.1063/1.1778385 .
  2. F. Furche,
    Towards a practical pair density functional theory for many-electron systems,
    Phys. Rev. A, 70, (2004), 022514; doi: 10.1103/PhysRevA.70.022514 .
  3. D. Rappoport, F. Furche,
    Photoinduced intramolecular charge transfer in 4-(dimethyl)aminobenzo\-nitrile – a theoretical perspective,
    J. Am. Chem. Soc., 126, (2004), 1277–1284; doi: 10.1021/ja037806u .
  4. P. Deglmann, K. May, F. Furche, R. Ahlrichs,
    Nuclear second analytical derivative calculations using auxiliary basis set expansions,
    Chem. Phys. Lett., 384, (2004), 103–107; doi: 10.1016/j.cplett.2003.11.080 .



  1. F. Weigend, F. Furche, R. Ahlrichs,
    Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr,
    J. Chem. Phys., 119, (2003), 12753–12762; doi: 10.1063/1.1627293 .
  2. O. T. Ehrler, J. M. Weber, F. Furche, M. M. Kappes,
    Photoelectron spectroscopy of C84 dianions,
    Phys. Rev. Lett., 91, (2003), 113006; doi: 10.1103/PhysRevLett.91.113006 .



  1. P. Deglmann, F. Furche,
    Efficient characterization of stationary points on potential energy surfaces,
    J. Chem. Phys., 117, (2002), 9535–9538; doi: 10.1063/1.1523393 .
  2. F. Furche, R. Ahlrichs,
    Adiabatic time-dependent density functional methods for excited state properties,
    J. Chem. Phys., 117, (2002), 7433–7447; doi: 10.1063/1.1508368 .
  3. F. Furche, R. Ahlrichs, P. Weis, C. Jacob, S. Gilb, T. Bierweiler, M. M. Kappes,
    The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations,
    J. Chem. Phys., 117, (2002), 6982–6990; doi: 10.1063/1.1507582 .
  4. P. Deglmann, F. Furche, R. Ahlrichs,
    An efficient implementation of second analytical derivatives for density functional methods,
    Chem. Phys. Lett., 362, (2002), 511–518; doi: 10.1016/S0009-2614(02)01084-9 .
  5. S. Grimme, F. Furche, R. Ahlrichs,
    An improved method for density functional calculations of the frequency-dependent optical rotation,
    Chem. Phys. Lett., 361, (2002), 321–328; doi: 10.1016/S0009-2614(02)00975-2 .
  6. F. Furche, R. Ahlrichs,
    Absolute configuration of $D_2$-symmetric fullerene C84,
    J. Am. Chem. Soc., 124, (2002), 3804–3805; doi: 10.1021/ja012207d .
  7. S. Gilb, P. Weis, F. Furche, R. Ahlrichs, M. M. Kappes,
    Structures of small gold cluster cations (Au$_n^+$, $n<14$): Ion mobility measurements versus density functional calculations,
    J. Chem. Phys., 116, (2002), 4094–4101; doi: 10.1063/1.1445121 .



  1. F. Furche,
    Molecular tests of the random phase approximation to the exchange-correlation energy functional,
    Phys. Rev. B, 64, (2001), 195120; doi: 10.1103/PhysRevB.64.195120 .
  2. F. Furche, R. Ahlrichs,
    Fullerene C80: Are there still more isomers?,
    J. Chem. Phys., 114, (2001), 10362–10367; doi: 10.1063/1.1371500 .
  3. F. Furche,
    On the density matrix based approach to time-dependent density functional response theory,
    J. Chem. Phys., 114, (2001), 5982–5992; doi: 10.1063/1.1353585 .



  1. K. May, S. Dapprich, F. Furche, B. V. Unterreiner, R. Ahlrichs,
    Structures, C–H and C–CH$_3$ bond energies at borders of polycyclic aromatic hydrocarbons,
    Phys. Chem. Chem. Phys., 2, (2000), 5084–5088; doi: 10.1039/b005595f .
  2. D. Schooss, S. Gilb, J. Kaller, M. M. Kappes, F. Furche, A. Köhn, K. May, R. Ahlrichs,
    Photodissociation spectroscopy of Ag$_4^+$(N$_2$)$_m$, $m=$0–4,
    J. Chem. Phys., 113, (2000), 5361-5371; doi: 10.1063/1.1290028, 10.1063/1.1329125 .
  3. R. Ahlrichs, F. Furche, S. Grimme,
    Comment on ``Assessment of exchange correlation functionals'' [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 3160 (2000) 160–166],
    Chem. Phys. Lett., 325, (2000), 317–321; doi: 10.1016/S0009-2614(00)00654-0 .
  4. F. Furche, R. Ahlrichs, C. Wachsmann, E. Weber, A. Sobanski, F. Vögtle, S. Grimme,
    Circular dichroism of helicenes investigated by time-dependent density functional theory,
    J. Am. Chem. Soc., 122, (2000), 1717–1724; doi: 10.1021/ja991960s .

Other Publications

  1. S. M. Parker, F. Furche,
    Response theory and molecular properties, Frontiers in Quantum Chemistry, edited by M. J. Wójcik, H. Nakatsuji, B. Kirtman, Y. Ozaki, Springer Singapore, (2018) .
  1. A. I. Krylov, J. M. Herbert, F. Furche, M. Head-Gordon, P. J. Knowles, R. Lindh, F. R. Manby, P. Pulay, C. K. Skylaris, H. J. Werneri,
    What is the Price of Open-Source Software?, J. Chem. Phys. Lett., 6, (2015) .
  1. D. Rappoport, F. Furche, D. Sebastiani, T. Fleig,
    Theoretical Chemistry 2008, Nachrichten aus der Chemie, 57, (2009) .
  2. D. Rappoport, N. R. M. Crawford, F. Furche, K. Burke,
    Density Functionals: Which should I choose?, Encyclopedia of Inorganic Chemistry, edited by E. I. Solomon, R. B. King, and R. A. Scott, Wiley, Chichester, (2009) .
  3. P. Elliot, F. Furche, K. Burke,
    Excited states from time-dependent density functional theory, Reviews in computational chemistry, edited by K. B. Lipkowitz and T. R. Cundari, Wiley, New York, 26, (2009) .
  1. D. Sundholm, R. Send,
    Ab initio and DFT studies of retinal isomerization, CSC report on computational science in Finland 2006-2007, edited by Sillanpaa, Fagerholm, Kotila, Ahokas, Forsstrom, Jarvinen, Saren, Tarus, and Vitie; CSC, the finnish IT center for science, (2007) .
  2. D. Rappoport,
    Berechnung von Raman-Intensitäten mit zeitabhängiger Dichtefunktionaltheorie (PhD Dissertation), Universitaetsverlag Karlsruhe, (2007) .
  1. F. Furche,
    Entwicklung und Anwendung von Dichtefunktionalmethoden zur Berechnung molekularer Eigenschaften, Habilitationsschrift, Fakultaet fuer Chemie und Biowissenschaften, Universitaet Karlsruhe (TH), (2006) .
  2. D. Rappoport, F. Furche,
    Excited states and Photochemistry, Time-dependent density functional theory, edited by M. Marques, C. A. Ullrich, F. Nogueira, A. Rubio, K. Burke and E. K. U. Gross, Lecture Notes in Physics, Springer, Berlin, 23, (2006) .
  1. F. Furche, C. Haettig, D. Tew, F. Weigend,
    Theoretische Chemie und Nanowissenschaften in Karlsruhe, Nachrichten aus der Chemie,, 53, (2005) .
  2. F. Furche, D. Rappoport,
    Density functional methods for excited states: equilibrium structure and electronic spectra, Computational Photochemistry, edited by M. Olivucci, Theoretical and Computational Chemistry, 16, (2005) .
  3. F. Furche, K. Burke,
    Time-dependent density functional theory in quantum chemistry, Annual Reports in Computational Chemistry, edited by D. C. Spellmeyer, Elsevier, Amsterdam, 1, (2005) , 19-30 .
  1. F. Furche,
    Dichtefunktionalmethoden fuer elektronisch angeregte Molekuele, Theorie -- Implementierung -- Anwendung (PhD Dissertation), Universitaet Karlsruhe (TH) also published by Cuvillier, Goettingen (2002), (2002) .
  1. R. Ahlrichs, P. Deglmann, F. Furche, A. Koehn, F. Weigend,
    Quantenchemie: Von Molekuelen zu Clustern, Bunsenmagazin, 6, (2001) .