1. K. Gilbert-Bass, C. R. Stennett, R. Grotjahn, J. W. Ziller, F. Furche, W. J. Evans,
    Exploring sulfur donor atom coordination chemistry with La(II), Nd(II), and Tm(II) using a terphenylthiolate ligand,
    Chem. Commun., (2024), ; doi: 10.1039/d4cc01037j .
  2. J. Q. Nguyen, J. C. Wedal, J. W. Ziller, F. Furche, W. J. Evans,
    Investigating Steric and Electronic Effects in the Synthesis of Square Planar 6d1 Th(III) Complexes,
    Inorg. Chem., 63, (2024), 6217–6230; doi: 10.1021/acs.inorgchem.3c04462 .
  3. J. M. Yu, J. Tsai, A. Rajabi, D. Rappoport, F. Furche,
    Natural determinant reference functional theory,
    J. Chem. Phys., 157, (2024), 044102; doi: 10.1063/5.0180319 .
  4. J. D. Queen, L. M. Anderson-Sanchez, C. R. Stennett, A. Rajabi, J. W. Ziller, F. Furche, W. J. Evans,
    Synthesis of Crystallographically Characterizable Bis(Cyclopentadienyl) Sc(II) Complexes: (C5H2tBu3)2Sc, and {[C5H3(SiMe3)2]2ScI}1-,
    J. Am. Chem. Soc., 146, (2024), 3279–3292; doi: 10.1021/jacs.3c11922 .
  5. A. Rajabi, R. Grotjahn, D. Rappoport, F. Furche,
    A DFT Perspective on Organometallic Lanthanide Chemistry,
    Dalton Trans., 53, (2024), 410–417; doi: 10.1039/D3DT03221C .


  1. D. Rappoport, S. Bekoe, L. N. Mohanam, S. Le, N. George, Z. Shen, F. Furche,
    Libkrylov: A modular open-source software library for extremely large on-the-fly matrix computations,
    J. Comput. Chem., 44, (2023), 1105–1118; doi: 10.1002/jcc.27068 .
  2. J. Q. Nguyen, L. M. Anderson-Sanchez, W. N. G. Moore, J. W. Ziller, F. Furche, W. J. Evans,
    Replacing Trimethylsilyl with Triisopropylsilyl Provides Crystalline (C5H4SiR3)3Th Complexes of Th(III) and Th(II),
    Organometallics, 42, (2023), 2927–2937; doi: 10.1021/acs.organomet.3c00343 .
  3. R. Grotjahn, F. Furche,
    Gauge-Invariant Excited-State Linear and Quadratic Response Properties within the Meta-Generalized Gradient Approximation,
    J. Chem. Theory Comput., 19, (2023), 4897–4911; doi: 10.1021/acs.jctc.3c00259 .
  4. G. S. Phun, D. Rappoport, F. Furche, T. R Gibson, S. Tretiak,
    Constructing the Mechanism of Dinoflagellate Luciferin Bioluminescence Using Computation,
    J. Phys. Chem. Lett., 14, (2023), 6001–6008; doi: 10.1021/acs.jpclett.3c01053 .
  5. Y. J. Franzke, C. Holzer, J. H. Andersen, T. Begušić, F. Bruder, S. Coriani, F. Della Sala, E. Fabiano, D. A Fedotov, S. Fürst, S. Gillhuber, R. Grotjahn, M. Kaupp, M. Kehry, M. Krstić, F. Mack, S. Majumdar, B. D. Nguyen, S. M. Parker, F. Pauly, A. Pausch, E. Perlt, G. S. Phun, A. Rajabi, D. Rappoport, B. Samal, T. Schrader, M. Sharma, E. Tapavicza, R. S. Treß, V. Voora, A. Wodyński, J. M Yu, B. Zerulla, F. Furche, C. Hättig, M. Sierka, D. P. Tew, F. Weigend,
    TURBOMOLE: Today and Tomorrow,
    J. Chem. Theory Comput., 19, (2023), 6859–6890; doi: 10.1021/acs.jctc.3c00347 .
  6. L. Anderson-Sanchez, J. Yu, J. W. Ziller, F. Furche, W. J. Evans,
    Room-Temperature Stable Ln (II) Complexes Supported by 2, 6-Diadamantyl Aryloxide Ligands,
    Inorg. Chem., 62, (2023), 706–714; doi: 10.1021/acs.inorgchem.2c02167 .


  1. J. E. Bates, M. C. Heiche, J. Liang, F. Furche,
    Erratum: 'Harnessing the meta-generalized gradient approximation for time-dependent density functional theory' [J. Chem. Phys. 137, 164105 (2012)],
    J. Chem. Phys., 156, (2022), 159902; doi: 10.1063/5.0088123 .
  2. K. Kundu, J. R. K. White, S. A. Moehring, J. M. Yu, J. W. Ziller, F. Furche, W. J. Evans, S. Hill,
    A 9.2-GHz clock transition in a Lu(II) molecular spin qubit arising from a 3,467-MHz hyperfine interaction,
    Nat. Chem., 14, (2022), 392–397; doi: 10.1038/s41557-022-00894-4 .
  3. J. C. Wedal, J. W. Ziller, F. Furche, W. J. Evans,
    Synthesis and Reduction of Heteroleptic Bis (cyclopentadienyl) Uranium (III) Complexes,
    Inorg. Chem., 61, (2022), 7365–7376; doi: 10.1021/acs.inorgchem.2c00322 .
  4. R. Grotjahn, F. Furche, M. Kaupp,
    Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations,
    J. Chem. Phys., 157, (2022), 111102; doi: 10.1063/5.0113083 .
  5. W. Moore, J. White, J. Wedal, F. Furche, W. J. Evans,
    Reduction of Rare-Earth Metal Complexes Induced by γ Irradiation,
    Inorg. Chem., 61, (2022), 17713–17718; doi: 10.1021/acs.inorgchem.2c02857 .
  6. S. G. Balasubramani, V. Voora, F. Furche,
    Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA),
    J. Chem. Phys., 157, (2022), 164107; doi: 10.1063/5.0103664 .
  7. A. B. Chung, D. Rappoport, J. W. Ziller, R. E. Cramer, F. Furche, W. J. Evans,
    Solid-State End-On to Side-On Isomerization of (N═N)2– in {[(R2N)3Nd]2N2}2– (R = SiMe3) Connects In Situ LnIII(NR2)3/K and Isolated [LnII(NR2)3]1– Dinitrogen Reduction,
    J. Am. Chem. Soc., 144, (2022), 17064–17074; doi: 10.1021/jacs.2c06716 .
  8. C. A. P. Goodwin, S. R. Ciccone, S. Bekoe, S. Majumdar, B. L. Scott, J. W. Ziller, A. J. Gaunt, F. Furche, W. J. Evans,
    2.2.2.-Cryptand complexes of neptunium(III) and plutonium(III),
    Chem. Commun., 58, (2022), 997–1000; doi: 10.1039/D1CC05904A .
  9. Y. J. Franzke, J. M. Yu,
    Quasi-Relativistic Calculation of EPR g-Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance,
    J. Chem. Theory Comput., 18, (2022), 2246–2266; doi: 10.1021/acs.jctc.1c01175 .


  1. D. Rappoport,
    Property-optimized Gaussian basis sets for lanthanides,
    J. Chem. Phys., 155, (2021), 124102; doi: 10.1063/5.0065611 .
  2. T. F. Jenkins, S. Bekoe, J. W. Ziller, F. Furche, W. J. Evans,
    Synthesis of a Heteroleptic Pentamethylcyclopentadienyl Yttrium(II) Complex, [K(2.2.2-Cryptand)]{(C5Me5)2YII[N(SiMe3)2]}, and Its C−H Bond Activated Y(III) Derivative,
    Organometallics, 40, (2021), 3917–3925; doi: 10.1021/acs.organomet.1c00482 .
  3. B. D. Nguyen, D. J. Hernandez, E. V. Flores, F. Furche,
    Dispersion Size-Consistency,
    Electron. Struct. (Accepted), 4, (2021), 014003; doi: 10.1088/2516-1075/ac495b .
  4. Y. J. Franzke, J. M. Yu,
    Hyperfine Coupling Constants in Local Exact Two-Component Theory,
    J. Chem. Theory Comput., 18, (2021), 323–343; doi: 10.1021/acs.jctc.1c01027 .
  5. J. C. Wedal, F. Furche, W. J. Evans,
    DFT Analysis of the Importance of Coordination Geometry for 5f36d1 vs 5f4 Electron Configurations in U(II) Complexes,
    Inorg. Chem., 60, (2021), 16316–16325; doi: 10.1021/acs.inorgchem.1c02161 .
  6. D. N. Huh, J. P. Bruce, S. G. Balasubramani, S. R. Ciccone, F. Furche, J. C. Hemminger, W. J. Evans,
    High-Resolution X-ray Photoelectron Spectroscopy of Organometallic (C5H4SiMe3)3LnIII and [(C5H4SiMe3)3LnII]1- Complexes (Ln = Sm, Eu, Gd, Tb),
    J. Am. Chem. Soc., 143, (2021), 16610–16620; doi: 10.1021/jacs.1c06980 .
  7. J. M. Yu, B. D. Nguyen, J. Tsai, D. Hernandez, F. Furche,
    Selfconsistent random phase approximation methods,
    J. Chem. Phys., 155, (2021), 040902; doi: 10.1063/5.0056565 .
  8. J. P. Bruce, K. Zhang, S. G. Balasubramani, A. R. Haines, R. P. Galhenage, V. K. Voora, F. Furche, J. C. Hemminger,
    Exploring the Solvation of Acetic Acid in Water Using Liquid Jet X-ray Photoelectron Spectroscopy and Core Level Electron Binding Energy Calculations,
    J. Phys. Chem. B, 125, (2021), 8862–8868; doi: 10.1021/acs.jpcb.1c03520 .
  9. L. E. Darago, M. D. Boshart, B. D. Nguyen, E. Perlt, J. W. Ziller, W. W. Lukens, F. Furche, W. J. Evans, J. R. Long,
    Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS43--Bridged Dilanthanide Complexes,
    J. Am. Chem. Soc., 143, (2021), 8465–8475; doi: 10.1021/jacs.1c03098 .
  10. A. L. Klodt, K. Zhang, M. W. Olsen, J. L. Fernandez, F. Furche, S. A. Nizkorodov,
    Effect of Ammonium Salts on the Decarboxylation of Oxaloacetic Acid in Atmospheric Particles,
    ACS Earth and Space Chem., 5, (2021), 931–940; doi: 10.1021/acsearthspacechem.1c00025 .
  11. M. T. Dumas, T. F. Jenkins, J. C. Wedal, J. W. Ziller, F. Furche, W. J. Evans,
    Synthesis of a 2-Isocyanophenolate Ligand, (2-CNC6H4O)1-, by Ring-Opening of Benzoxazole with Rare-Earth Metal Complexes,
    Organometallics, 40, (2021), 735–741; doi: 10.1021/acs.organomet.1c00002 .


  1. J. C. Wedal, S. Bekoe, J. W. Ziller, F. Furche, W. J. Evans,
    C-H Bond Activation via U(II) in the Reduction of Heteroleptic Bis(trimethylsilyl)amide U(III) Complexes,
    Organometallics, 39, (2020), 3425–3432; doi: 10.1021/acs.organomet.0c00496 .
  2. D. N. Huh, S. R. Ciccone, S. Bekoe, S. Roy, J. W. Ziller, F. Furche, W. J. Evans,
    Synthesis of LnII-in-Cryptand Complexes by Chemical Reduction of LnIII-in-Cryptand Precursors: Isolation of a NdII-in-Cryptand Complex,
    Angewandte Chemie International Edition, 59, (2020), 16141–16146; doi: 10.1002/anie.202006393 .
  3. S. G. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke, F. Furche, R. Grotjahn, M. E. Harding, C. Hättig, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. M. Khah, S. K. Khani, T. Müller, F. Mack, B. Nguyen, S. M. Parker, S. Roy, M. Rückert, G. A. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodyński, J. M. Yu,
    TURBOMOLE: Modular Program Suite for ab initio Quantum-Chemical and Condensed-Matter Simulations,
    J. Chem. Phys., 152, (2020), 184107–184137; doi: 10.1063/5.0004635 .
  4. A. J. Ryan, S. G. Balasubramani, J. W. Ziller, F. Furche, W. J. Evans,
    Formation of the End-on Bound Lanthanide Dinitrogen Complexes, [(R2N)3Ln-N=N-Ln(NR2)3]2-, from Divalent [(R2N)3Ln]1- Salts (R = SiMe3),
    J. Am. Chem. Soc., (2020), 9302–9313; doi: 10.1021/jacs.0c01021 .
  5. B. Nguyen, G. P. Chen, M. M. Agee, A. M. Burow, M. Tang, F. Furche,
    Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules,
    J. Chem. Theory Comput., 16, (2020), 2258–2273; doi: 10.1021/acs.jctc.9b01176 .


  1. J. C. Wedal, S. Bekoe, J. W. Ziller, F. Furche, W. J. Evans,
    In search of tris(trimethylsilylcyclopentadienyl) thorium,
    Dalton Trans., 48, (2019), 16633–16640; doi: 10.1039/C9DT03674A .
  2. R. Grotjahn, F. Furche, M. Kaupp,
    Development and Implementation of Excited-State Gradients for Local Hybrid Functionals,
    J. Chem. Theory Comput., 15, (2019), 5508–5522; doi: 10.1021/acs.jctc.9b00659 .
  3. V. K. Voora, R. Galhenage, J. C. Hemminger, F. Furche,
    Effective one-particle energies from generalized Kohn–Sham random phase approximation: A direct approach for computing and analyzing core ionization energies,
    J. Chem. Phys., 151, (2019), 134106; doi: 10.1063/1.5116908 .
  4. J. M. Yu, F. Furche,
    Theoretical Study of Divalent Bis(Pentaisopropylcyclopentadienyl) Actinocenes,
    Inorg. Chem., 58, (2019), 16004–16010; doi: 10.1021/acs.inorgchem.9b02505 .
  5. S. M. Parker, S. Roy, F. Furche,
    Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation,
    Phys. Chem. Chem. Phys., 21, (2019), 18999–19010; doi: 10.1039/C9CP03127H .
  6. C. Gould, K. R. McClain, J. M. Yu, T. J. Groshens, F. Furche, B. G. Harvey, J. R. Long,
    Synthesis and Magnetism of Neutral, Linear Metallocene Complexes of Terbium(II) and Dysprosium(II),
    J. Am. Chem. Soc., 141, (2019), 12967–12973; doi: 10.1021/jacs.9b05816 .
  7. S. Roy, S. Ardo, F. Furche,
    5-Methoxyquinoline Photobasicity Is Mediated by Water Oxidation,
    J. Phys. Chem. A, 123, (2019), 6645–6651; doi: 10.1021/acs.jpca.9b05341 .
  8. D. N. Huh, S. Roy, J. W. Ziller, F. Furche, W. J. Evans,
    Isolation of a Square-Planar Th(III) Complex: Synthesis and Structure of [Th(OC6H2tBu2-2,6-Me-4)4]1-,
    J. Am. Chem. Soc., 141, (2019), 12458–12463; doi: 10.1021/jacs.9b04399 .
  9. M. Kubota, S. Nainar, S. M. Parker, W. England, F. Furche, R. C. Spitale,
    Expanding the Scope of RNA Metabolic Labeling with Vinyl Nucleosides and Inverse Electron-Demand Diels-Alder Chemistry,
    ACS Chem. Biol., 14, (2019), 1698–1701; doi: 10.1021/acschembio.9b00079 .
  10. A. O. Ajala, V. K. Voora, N. Mardirossian, F. Furche, F. Paesani,
    Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene,
    J. Chem. Theory Comput., 15, (2019), 2359–2374; doi: 10.1021/acs.jctc.9b00110 .
  11. V. K. Voora, S. G. Balasubramani, F. Furche,
    Variational Generalized Kohn-Sham Approach Combining Random Phase Approximation and Green’s Function Methods, [ reprint ]
    Phys. Rev. A, 99, (2019), 012518; doi: 10.1103/PhysRevA.99.012518 .


  1. T. Jenkins, D. H. Woen, L. N. Mohanam, J. W. Ziller, F. Furche, W. J. Evans,
    Tetramethylcyclopentadienyl Ligands Allow Isolation of Ln(II) Ions Across the Lanthanide Series in [K(2.2.2-cryptand)][(C5Me4H)3Ln)] Complexes,
    Organometallics, 37, (2018), 3863–3873; doi: 10.1021/acs.organomet.8b00557 .
  2. G. P. Chen, M. M. Agee, F. Furche,
    Performance and Scope of Perturbative Corrections to Random-Phase Approximation Energies, [ reprint ]
    J. Chem. Theory Comput., 14, (2018), 5701–5714; doi: 10.1021/acs.jctc.8b00777 .
  3. C. T. Palumbo, D. P. Halter, V. K. Voora, G. P. Chen, J. W. Ziller, M. Gembicky, A. L. Rheingold, F. Furche, K. Meyer, W. J. Evans,
    Using Diamagnetic Yttrium and Lanthanum Complexes to Explore Ligand Reduction and C–H Bond Activation in a Tris(aryloxide)mesitylene Ligand System,
    Inorg. Chem., 57, (2018), 12876–12884; doi: 10.1021/acs.inorgchem.8b02053 .
  4. A. J. Ryan, L. E. Darago, S. G. Balasubramani, G. P. Chen, J. W. Ziller, F. Furche, J. R. Long, W. J. Evans,
    Synthesis, Structure, and Magnetism of Tris(amide) {Ln[N(SiMe3)2]3}1− Complexes of the Non-Traditional +2 Lanthanide Ions,
    Chem. Eur. J., 24, (2018), 7702–7709; doi: 10.1002/chem.201800610 .
  5. C. T. Palumbo, D. P. Halter, V. K. Voora, G. P. Chen, A. K. Chan, M. E. Fieser, J. W. Ziller, W. Hieringer, F. Furche, K. Meyer, W. J. Evans,
    Metal versus Ligand Reduction in Ln3+ Complexes of a Mesitylene-Anchored Tris(Aryloxide) Ligand,
    Inorg. Chem., 57, (2018), 2823–2833; doi: 10.1021/acs.inorgchem.7b03236 .
  6. D. J. Tao, Y. Slutskyy, M. Muuronen, A. Le, P. Kohler, L. E. Overman,
    Total Synthesis of (−)-Chromodorolide B By a Computationally-Guided Radical Addition/Cyclization/Fragmentation Cascade,
    J. Am. Chem. Soc., 140, (2018), 3091–3102; doi: 10.1021/jacs.7b13799 .
  7. C. Feng, D. Chan, J. Joseph, M. Muuronen, W. H. Coldren, N. Dai, I. R. Corrêa Jr., F. Furche, C. M. Hadad, R. C. Spitale,
    Light-activated chemical probing of nucleobase solvent accessibility inside cells,
    Nat. Chem. Biol., 14, (2018), 276–283; doi: 10.1038/nchembio.2548 .


  1. Z. A. Könst, A. R. Szklarski, S. Pellegrino, S. E. Michalak, M. Meyer, C. Zanette, R. Cencic, S. Nam, V. K. Voora, D. A. Horne, J. Pelletier, D. L. Mobley, G. Yusupova, M. Yusupov, C. D. Vanderwal,
    Synthesis facilitates an understanding of the structural basis for translation inhibition by the lissoclimides,
    Nat. Chem., 9, (2017), 1140–1149; doi: 10.1038/nchem.2800 .
  2. S. M. Parker, D. Rappoport, F. Furche,
    Quadratic response properties from TDDFT: trials and tribulations, [ reprint ]
    J. Chem. Theory Comput., (2017); doi: 10.1021/acs.jctc.7b01008 .
  3. D. H. Woen, G. P. Chen, J. W. Ziller, T. J. Boyle, F. Furche, W. J. Evans,
    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. J. Yu. (2022). Expanding the Electronic Structure Toolkit for f-Element Chemistry: Advances, Best Practices, and Examples. UC Irvine: Chemistry. Retrieved from: https://escholarship.org/uc/item/5gw113xx
  2. B. Nguyen. (2022). Developing the Theory of Dispersion Interactions for Biological Applications. UC Irvine: Chemistry. Retrieved from: https://escholarship.org/uc/item/1sc677z4
  1. L. Mohanam. (2021). Applying Time-dependent Density Functional Theory’s Linear Response to π molecular systems for electronic excitation properties. UC Irvine: Chemistry. Retrieved from: https://escholarship.org/uc/item/6gq8x4hn
  1. S. Roy. (2020). Development of theoretical and computational tools to study photochemistry involving multiple electronic excited states. UC Irvine: Chemistry. Retrieved from: https://escholarship.org/uc/item/31j764pv
  2. S. Balasubraman. (2020). Molecular properties within the generalized Kohn–Sham random phase approximation. UC Irvine: Chemistry. Retrieved from: https://escholarship.org/uc/item/6678845v
  1. G. Chen. (2019). Beyond the Random-Phase Approximation: Theory, Efficient Implementations, and Applications to Rare-Earth and Actinide Chemistry. UC Irvine: Chemistry. Retrieved from: http://escholarship.org/uc/item/8wg315rx
  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) .
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  2. J. C. Vincent. (2016). Development and Application of a Spin-symmetry Breaking Algorithm for Ab Initio Non-adiabatic Molecular Dynamics Simulations. UC Irvine: Chemistry. Retrieved from: http://escholarship.org/uc/item/86k5s8t0
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    What is the Price of Open-Source Software?, J. Chem. Phys. Lett., 6, (2015) .
  1. J. E. Bates. (2013). Harnessing the meta-generalized gradient approximation for time-dependent density functional theory. UC Irvine: Chemistry. Retrieved from: http://search.proquest.com/docview/1426852219?accountid=14509
  2. J. E. Bates. (2013). Random phase approximation renormalization: Theory, implementation, and applications to lanthanide chemistry. UC Irvine: Chemistry. Retrieved from: http://search.proquest.com/docview/1476196342?accountid=14509
  1. I. Warnke. (2011). Multipole based exact exchange algorithm and applications of circular dichroism spectroscopy. UC Irvine: Chemistry. Retrieved from: http://search.proquest.com/docview/915050999?accountid=14509
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    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) .
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    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. (2007). Berechnung von Raman-Intensitäten mit zeitabhängiger Dichtefunktionaltheorie (PhD Dissertation). Universitaetsverlag Karlsruhe. Retrieved from: http://digbib.ubka.uni-karlsruhe.de/volltexte/1000007191|available online
  1. F. Furche. (2006). Entwicklung und Anwendung von Dichtefunktionalmethoden zur Berechnung molekularer Eigenschaften. Habilitationsschrift, Fakultaet fuer Chemie und Biowissenschaften, Universitaet Karlsruhe (TH). Retrieved from:
  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) .
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    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) .
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    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. (2002). Dichtefunktionalmethoden fuer elektronisch angeregte Molekuele, Theorie -- Implementierung -- Anwendung (PhD Dissertation). Universitaet Karlsruhe (TH) also published by Cuvillier, Goettingen (2002). Retrieved from: http://www.cuvillier.de/flycms/de/html/30/-UickI3zKPSnwfkw=/Buchdetails.html?SID=AkJ7eNmeb5ee
  1. R. Ahlrichs, P. Deglmann, F. Furche, A. Koehn, F. Weigend,
    Quantenchemie: Von Molekuelen zu Clustern, Bunsenmagazin, 6, (2001) .