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Filipp Furche - Publications

Affiliations: 
Chemistry University of California, Irvine, Irvine, CA 
Area:
Theoretical and Computational Chemistry
Website:
http://www.faculty.uci.edu/profile.cfm?faculty_id=5490
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118 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Franzke YJ, Holzer C, Andersen JH, Begušić T, Bruder F, Coriani S, Della Sala F, Fabiano E, Fedotov DA, Fürst S, Gillhuber S, Grotjahn R, Kaupp M, Kehry M, Krstić M, ... ... Furche F, et al. TURBOMOLE: Today and Tomorrow. Journal of Chemical Theory and Computation. PMID 37382508 DOI: 10.1021/acs.jctc.3c00347  0.711
2022 Balasubramani SG, Voora VK, Furche F. Static polarizabilities within the generalized Kohn-Sham semicanonical projected random phase approximation (GKS-spRPA). The Journal of Chemical Physics. 157: 164107. PMID 36319432 DOI: 10.1063/5.0103664  0.31
2022 Grotjahn R, Furche F, Kaupp M. Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations. The Journal of Chemical Physics. 157: 111102. PMID 36137777 DOI: 10.1063/5.0113083  0.305
2022 Bates JE, Heiche MC, Liang J, Furche F. Erratum: "Harnessing the meta-generalized gradient approximation for time-dependent density functional theory" [J. Chem. Phys. 137, 164105 (2012)]. The Journal of Chemical Physics. 156: 159902. PMID 35459304 DOI: 10.1063/5.0088123  0.67
2020 Ciccone SR, Huh DN, Evans WJ, Roy S, Bekoe S, Furche F. Synthesis of Ln(II)-in-Cryptand Complexes by Chemical Reduction of Ln(III)-in-Cryptand Precursors: Isolation of a Nd(II)-in-Cryptand Complex. Angewandte Chemie (International Ed. in English). PMID 32441487 DOI: 10.1002/Anie.202006393  0.319
2020 Balasubramani SG, Chen GP, Coriani S, Diedenhofen M, Frank MS, Franzke YJ, Furche F, Grotjahn R, Harding ME, Hättig C, Hellweg A, Helmich-Paris B, Holzer C, Huniar U, Kaupp M, et al. TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations. The Journal of Chemical Physics. 152: 184107. PMID 32414256 DOI: 10.1063/5.0004635  0.753
2020 Ryan AJ, Balasubramani S, Ziller JW, Furche F, Evans WJ. 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). Journal of the American Chemical Society. PMID 32223162 DOI: 10.1021/Jacs.0C01021  0.352
2020 Nguyen BD, Chen GP, Agee MM, Burow AM, Tang MP, Furche F. Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules. Journal of Chemical Theory and Computation. PMID 32105488 DOI: 10.1021/Acs.Jctc.9B01176  0.544
2020 Wedal JC, Bekoe S, Ziller JW, Furche F, Evans WJ. C–H Bond Activation via U(II) in the Reduction of Heteroleptic Bis(trimethylsilyl)amide U(III) Complexes Organometallics. 39: 3425-3432. DOI: 10.1021/Acs.Organomet.0C00496  0.31
2019 Yu JM, Furche F. Theoretical Study of Divalent Bis(Pentaisopropylcyclopentadienyl) Actinocenes. Inorganic Chemistry. PMID 31738053 DOI: 10.1021/Acs.Inorgchem.9B02505  0.434
2019 Voora VK, Galhenage R, Hemminger JC, Furche F. Effective one-particle energies from generalized Kohn-Sham random phase approximation: A direct approach for computing and analyzing core ionization energies. The Journal of Chemical Physics. 151: 134106. PMID 31594336 DOI: 10.1063/1.5116908  0.372
2019 Grotjahn R, Furche F, Kaupp M. Development and Implementation of Excited-State Gradients for Local Hybrid Functionals. Journal of Chemical Theory and Computation. PMID 31465223 DOI: 10.1021/Acs.Jctc.9B00659  0.371
2019 Parker SM, Roy S, Furche F. Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation. Physical Chemistry Chemical Physics : Pccp. PMID 31465041 DOI: 10.1039/C9Cp03127H  0.408
2019 Gould C, McClain KR, Yu J, Groshens TJ, Furche F, Harvey BG, Long JR. Synthesis and Magnetism of Neutral, Linear Metallocene Complexes of Terbium(II) and Dysprosium(II). Journal of the American Chemical Society. PMID 31375028 DOI: 10.1021/Jacs.9B05816  0.305
2019 Huh DN, Roy S, Ziller JW, Furche F, Evans WJ. Isolation of a Square Planar Th(III) Complex: Synthesis and Structure of [Th(OCHBu-2,6-Me-4)]. Journal of the American Chemical Society. PMID 31331166 DOI: 10.1021/Jacs.9B04399  0.323
2019 Roy S, Ardo S, Furche F. 5-Methoxyquinoline Photobasicity is Mediated by Water Oxidation. The Journal of Physical Chemistry. A. PMID 31290666 DOI: 10.1021/Acs.Jpca.9B05341  0.367
2019 Ajala AO, Voora V, Mardirossian N, Furche F, Paesani F. Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene. Journal of Chemical Theory and Computation. PMID 30860827 DOI: 10.1021/Acs.Jctc.9B00110  0.35
2019 Voora VK, Balasubramani SG, Furche F. Variational generalized Kohn-Sham approach combining the random-phase-approximation and Green's-function methods Physical Review A. 99. DOI: 10.1103/Physreva.99.012518  0.396
2018 Palumbo CT, Halter DP, Voora VK, Chen GP, Ziller JW, Gembicky M, Rheingold AL, Furche F, Meyer K, Evans WJ. Using Diamagnetic Yttrium and Lanthanum Complexes to Explore Ligand Reduction and C-H Bond Activation in a Tris(aryloxide)mesitylene Ligand System. Inorganic Chemistry. PMID 30246533 DOI: 10.1021/Acs.Inorgchem.8B02053  0.515
2018 Chen GP, Agee MM, Furche F. Performance and Scope of Perturbative Corrections to Random-Phase Approximation Energies. Journal of Chemical Theory and Computation. PMID 30240213 DOI: 10.1021/Acs.Jctc.8B00777  0.529
2018 Ryan AJ, Darago LE, Balasubramini SG, Chen GP, Ziller JW, Furche F, Long JR, Evans WJ. Synthesis, Structure, and Magnetism of Tris(amide) {Ln[N(SiMe3)2]3}1- Complexes of the Non-Traditional +2 Lanthanide Ions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29490123 DOI: 10.1002/Chem.201800610  0.516
2018 Palumbo CT, Halter DP, Voora VK, Chen GP, Chan AK, Fieser ME, Ziller JW, Hieringer W, Furche F, Meyer K, Evans WJ. Metal versus Ligand Reduction in LnComplexes of a Mesitylene-Anchored Tris(Aryloxide) Ligand. Inorganic Chemistry. PMID 29457716 DOI: 10.1021/Acs.Inorgchem.7B03236  0.538
2018 Jenkins TF, Woen DH, Mohanam LN, Ziller JW, Furche F, Evans WJ. Tetramethylcyclopentadienyl Ligands Allow Isolation of Ln(II) Ions across the Lanthanide Series in [K(2.2.2-cryptand)][(C5Me4H)3Ln] Complexes Organometallics. 37: 3863-3873. DOI: 10.1021/Acs.Organomet.8B00557  0.334
2017 Parker SM, Rappoport D, Furche F. Quadratic response properties from TDDFT: trials and tribulations. Journal of Chemical Theory and Computation. PMID 29232511 DOI: 10.1021/Acs.Jctc.7B01008  0.379
2017 Fieser ME, Palumbo CT, La Pierre HS, Halter DP, Voora VK, Ziller JW, Furche F, Meyer K, Evans WJ. Comparisons of lanthanide/actinide +2 ions in a tris(aryloxide)arene coordination environment. Chemical Science. 8: 7424-7433. PMID 29163894 DOI: 10.1039/C7Sc02337E  0.332
2017 Woen D, Chen GP, Ziller JW, Boyle TJ, Furche F, Evans WJ. An End-on Bridging Dinitrogen Complex of Scandium. Journal of the American Chemical Society. PMID 28957628 DOI: 10.1021/Jacs.7B08456  0.527
2017 Muuronen M, Parker SM, Berardo E, Le A, Zwijnenburg MA, Furche F. Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles. Chemical Science. 8: 2179-2183. PMID 28507672 DOI: 10.1039/C6Sc04378J  0.328
2017 Chen GP, Voora VK, Agee MM, Balasubramani S, Furche F. Random-Phase Approximation Methods. Annual Review of Physical Chemistry. PMID 28301757 DOI: 10.1146/Annurev-Physchem-040215-112308  0.539
2017 Langeslay RR, Chen GP, Windorff CJ, Chan AK, Ziller JW, Furche F, Evans WJ. Synthesis, Structure, and Reactivity of the Sterically Crowded Th(3+) Complex (C5Me5)3Th Including Formation of the Thorium Carbonyl, [(C5Me5)3Th(CO)][BPh4]. Journal of the American Chemical Society. PMID 28240899 DOI: 10.1021/Jacs.6B10826  0.492
2017 Windorff CJ, Chen GP, Cross JN, Evans WJ, Furche F, Gaunt AJ, Janicke MT, Kozimor SA, Scott BL. Identification of the Formal +2 Oxidation State of Plutonium: Synthesis and Characterization of {Pu(II)[C5H3(SiMe3)2]3}(1). Journal of the American Chemical Society. PMID 28235179 DOI: 10.1021/Jacs.7B00706  0.503
2017 Woen DH, Chen GP, Ziller JW, Boyle TJ, Furche F, Evans WJ. Solution Synthesis, Structure, and CO2 Reduction Reactivity of a Scandium(II) Complex, {Sc[N(SiMe3 )2 ]3 }(). Angewandte Chemie (International Ed. in English). PMID 28097771 DOI: 10.1002/Anie.201611758  0.494
2017 Dumas MT, Chen GP, Hu JY, Nascimento MA, Rawson JM, Ziller JW, Furche F, Evans WJ. Synthesis and reductive chemistry of bimetallic and trimetallic rare-earth metallocene hydrides with (C5H4SiMe3)1− ligands Journal of Organometallic Chemistry. 849: 38-47. DOI: 10.1016/J.Jorganchem.2017.05.057  0.492
2016 Steinhardt RC, Rathbun CM, Krull BT, Yu JM, Yang Y, Nguyen BD, Kwon J, McCutcheon DC, Jones KA, Furche F, Prescher JA. Brominated Luciferins Are Versatile Bioluminescent Probes. Chembiochem : a European Journal of Chemical Biology. PMID 27930848 DOI: 10.1002/Cbic.201600564  0.746
2016 Parker SM, Roy S, Furche F. Unphysical divergences in response theory. The Journal of Chemical Physics. 145: 134105. PMID 27782443 DOI: 10.1063/1.4963749  0.396
2016 Vincent JC, Muuronen M, Pearce KC, Mohanam LN, Tapavicza E, Furche F. That Little Extra Kick: Non-adiabatic Effects in Acetaldehyde Photodissociation. The Journal of Physical Chemistry Letters. PMID 27704839 DOI: 10.1021/Acs.Jpclett.6B02037  0.764
2016 Tapavicza E, Furche F, Sundholm D. Importance of vibronic effects in the UV-Vis spectrum of the 7,7,8,8-tetracyanoquinodimethane anion. Journal of Chemical Theory and Computation. PMID 27585186 DOI: 10.1021/Acs.Jctc.6B00720  0.736
2016 Furche F, Krull BT, Nguyen BD, Kwon J. Accelerating molecular property calculations with nonorthonormal Krylov space methods. The Journal of Chemical Physics. 144: 174105. PMID 27155623 DOI: 10.1063/1.4947245  0.781
2016 Langeslay RR, Fieser ME, Ziller JW, Furche F, Evans WJ. Expanding Thorium Hydride Chemistry Through Th(2+), Including the Synthesis of a Mixed-Valent Th(4+)/Th(3+) Hydride Complex. Journal of the American Chemical Society. PMID 26977714 DOI: 10.1021/Jacs.5B11508  0.365
2015 Kotyk CM, Fieser ME, Palumbo CT, Ziller JW, Darago LE, Long JR, Furche F, Evans WJ. Isolation of +2 rare earth metal ions with three anionic carbocyclic rings: bimetallic bis(cyclopentadienyl) reduced arene complexes of La and Ce are four electron reductants. Chemical Science. 6: 7267-7273. PMID 29861961 DOI: 10.1039/C5Sc02486B  0.361
2015 Langeslay RR, Fieser ME, Ziller JW, Furche F, Evans WJ. Synthesis, structure, and reactivity of crystalline molecular complexes of the {[CH(SiMe)]Th}anion containing thorium in the formal +2 oxidation state. Chemical Science. 6: 517-521. PMID 29560172 DOI: 10.1039/C4Sc03033H  0.363
2015 Ou Q, Bellchambers GD, Furche F, Subotnik JE. First-order derivative couplings between excited states from adiabatic TDDFT response theory. The Journal of Chemical Physics. 142: 064114. PMID 25681894 DOI: 10.1063/1.4906941  0.374
2015 Fieser ME, MacDonald MR, Krull BT, Bates JE, Ziller JW, Furche F, Evans WJ. 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+). Journal of the American Chemical Society. 137: 369-82. PMID 25541886 DOI: 10.1021/Ja510831N  0.778
2015 Fieser ME, Johnson CW, Bates JE, Ziller JW, Furche F, Evans WJ. Dinitrogen Reduction, Sulfur Reduction, and Isoprene Polymerization via Photochemical Activation of Trivalent Bis(cyclopentadienyl) Rare-Earth-Metal Allyl Complexes Organometallics. 34: 4387-4393. DOI: 10.1021/Acs.Organomet.5B00613  0.687
2015 Corbey JF, Woen DH, Palumbo CT, Fieser ME, Ziller JW, Furche F, Evans WJ. 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: 3909-3921. DOI: 10.1021/Acs.Organomet.5B00500  0.359
2014 Burow AM, Bates JE, Furche F, Eshuis H. Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation. Journal of Chemical Theory and Computation. 10: 180-94. PMID 26579901 DOI: 10.1021/Ct4008553  0.734
2014 Hananouchi S, Krull BT, Ziller JW, Furche F, Heyduk AF. Metal effects on ligand non-innocence in Group 5 complexes of the redox-active [ONO] pincer ligand. Dalton Transactions (Cambridge, England : 2003). 43: 17991-8000. PMID 25352212 DOI: 10.1039/C4Dt02259A  0.783
2014 Fieser ME, Mueller TJ, Bates JE, Ziller JW, Furche F, Evans WJ. Differentiating chemically similar lewis acid sites in heterobimetallic complexes: The rare-earth bridged hydride (C5Me5) 2Ln(μ-H)2Ln'(C5Me5)2 and Tuckover Hydride (C5Me5)2Ln(μ-H)(μ- η1:η5-CH2C5Me 4)Ln'(C5Me5) systems Organometallics. 33: 3882-3890. DOI: 10.1021/Om500624X  0.676
2014 Johansson MP, Warnke I, Le A, Furche F. At what size do neutral gold clusters turn three-dimensional? Journal of Physical Chemistry C. 118: 29370-29377. DOI: 10.1021/Jp505776D  0.699
2014 Burow AM, Bates JE, Furche F, Eshuis H. Analytical first-order molecular properties and forces within the adiabatic connection random phase approximation Journal of Chemical Theory and Computation. 10: 180-194. DOI: 10.1021/ct4008553  0.632
2014 Furche F, Ahlrichs R, Hättig C, Klopper W, Sierka M, Weigend F. Turbomole Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 91-100. DOI: 10.1002/wcms.1162  0.432
2013 Bates JE, Furche F. Communication: Random phase approximation renormalized many-body perturbation theory. The Journal of Chemical Physics. 139: 171103. PMID 24206280 DOI: 10.1063/1.4827254  0.703
2013 Tapavicza E, Bellchambers GD, Vincent JC, Furche F. Ab initio non-adiabatic molecular dynamics. Physical Chemistry Chemical Physics : Pccp. 15: 18336-48. PMID 24068257 DOI: 10.1039/C3Cp51514A  0.784
2013 MacDonald MR, Fieser ME, Bates JE, Ziller JW, Furche F, Evans WJ. Identification of the +2 oxidation state for uranium in a crystalline molecular complex, [K(2.2.2-cryptand)][(C5H4SiMe3)3U]. Journal of the American Chemical Society. 135: 13310-3. PMID 23984753 DOI: 10.1021/Ja406791T  0.707
2013 MacDonald MR, Bates JE, Ziller JW, Furche F, Evans WJ. Completing the series of +2 ions for the lanthanide elements: synthesis of molecular complexes of Pr2+, Gd2+, Tb2+, and Lu2+. Journal of the American Chemical Society. 135: 9857-68. PMID 23697603 DOI: 10.1021/Ja403753J  0.706
2013 Fieser ME, Bates JE, Ziller JW, Furche F, Evans WJ. Dinitrogen reduction via photochemical activation of heteroleptic tris(cyclopentadienyl) rare-earth complexes. Journal of the American Chemical Society. 135: 3804-7. PMID 23432113 DOI: 10.1021/Ja400664S  0.699
2013 Webster CL, Bates JE, Fang M, Ziller JW, Furche F, Evans WJ. 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). Inorganic Chemistry. 52: 3565-72. PMID 22743125 DOI: 10.1021/Ic300905R  0.692
2013 Epstein SA, Tapavicza E, Furche F, Nizkorodov SA. Direct photolysis of carbonyl compounds dissolved in cloud and fog droplets Atmospheric Chemistry and Physics. 13: 9461-9477. DOI: 10.5194/Acp-13-9461-2013  0.682
2012 Bates JE, Furche F. Harnessing the meta-generalized gradient approximation for time-dependent density functional theory. The Journal of Chemical Physics. 137: 164105. PMID 23126693 DOI: 10.1063/1.4759080  0.713
2012 Corbey JF, Farnaby JH, Bates JE, Ziller JW, Furche F, Evans WJ. 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). Inorganic Chemistry. 51: 7867-74. PMID 22757962 DOI: 10.1021/Ic300934G  0.675
2012 MacDonald MR, Bates JE, Fieser ME, Ziller JW, Furche F, Evans WJ. Expanding rare-earth oxidation state chemistry to molecular complexes of holmium(II) and erbium(II). Journal of the American Chemical Society. 134: 8420-3. PMID 22583320 DOI: 10.1021/Ja303357W  0.715
2012 Fang M, Farnaby JH, Ziller JW, Bates JE, Furche F, Evans WJ. 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. Journal of the American Chemical Society. 134: 6064-7. PMID 22435647 DOI: 10.1021/Ja211220R  0.675
2012 Eshuis H, Furche F. Basis set convergence of molecular correlation energy differences within the random phase approximation. The Journal of Chemical Physics. 136: 084105. PMID 22380030 DOI: 10.1063/1.3687005  0.342
2012 Sickerman NS, Park YJ, Ng GK, Bates JE, Hilkert M, Ziller JW, Furche F, Borovik AS. Synthesis, structure, and physical properties for a series of trigonal bipyramidal M(II)-Cl complexes with intramolecular hydrogen bonds. Dalton Transactions (Cambridge, England : 2003). 41: 4358-64. PMID 22334366 DOI: 10.1039/C2Dt12244H  0.704
2012 Siladke NA, Meihaus KR, Ziller JW, Fang M, Furche F, Long JR, Evans WJ. Synthesis, structure, and magnetism of an f element nitrosyl complex, (C5Me4H)3UNO. Journal of the American Chemical Society. 134: 1243-9. PMID 22136329 DOI: 10.1021/Ja2096128  0.359
2012 Schow EV, Jardón-Valadez E, Sagvolden E, Luecke H, Balashov SP, Lanyi JK, Furche F, Tobias DJ. Computational Modeling of Excitation Energy Transfer in Xanthorhodopsin, a Model Light-Harvesting System Biophysical Journal. 102: 167a. DOI: 10.1016/J.Bpj.2011.11.906  0.363
2012 Eshuis H, Bates JE, Furche F. Electron correlation methods based on the random phase approximation Theoretical Chemistry Accounts. 131: 1-18. DOI: 10.1007/S00214-011-1084-8  0.716
2012 Warnke I, Furche F. Circular dichroism: Electronic Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 150-166. DOI: 10.1002/Wcms.55  0.731
2011 Send R, Kühn M, Furche F. Assessing Excited State Methods by Adiabatic Excitation Energies. Journal of Chemical Theory and Computation. 7: 2376-2386. PMID 26606613 DOI: 10.1021/Ct200272B  0.397
2011 Tapavicza E, Meyer AM, Furche F. Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 13: 20986-98. PMID 22020179 DOI: 10.1039/C1Cp21292C  0.734
2011 Wo?nica M, Butkiewicz A, Grzywacz A, Kowalska P, Masnyk M, Michalak K, Luboradzki R, Furche F, Kruse H, Grimme S, Frelek J. Ring-expanded bicyclic β-lactams: a structure-chiroptical properties relationship investigation by experiment and calculations. The Journal of Organic Chemistry. 76: 3306-19. PMID 21438506 DOI: 10.1021/Jo200171W  0.358
2011 Fang M, Lee DS, Ziller JW, Doedens RJ, Bates JE, Furche F, Evans WJ. 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. Journal of the American Chemical Society. 133: 3784-7. PMID 21361288 DOI: 10.1021/Ja1116827  0.673
2011 Fang M, Bates JE, Lorenz SE, Lee DS, Rego DB, Ziller JW, Furche F, Evans WJ. (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+. Inorganic Chemistry. 50: 1459-69. PMID 21204570 DOI: 10.1021/Ic102016K  0.7
2011 Eshuis H, Furche F. A parameter-free density functional that works for noncovalent interactions Journal of Physical Chemistry Letters. 2: 983-989. DOI: 10.1021/Jz200238F  0.383
2010 Gross PJ, Furche F, Nieger M, Bräse S. Asymmetric total synthesis of (+)-fumimycin via 1,2-addition to ketimines. Chemical Communications (Cambridge, England). 46: 9215-7. PMID 21031188 DOI: 10.1039/C0Cc03399E  0.308
2010 Rappoport D, Furche F. Property-optimized gaussian basis sets for molecular response calculations. The Journal of Chemical Physics. 133: 134105. PMID 20942521 DOI: 10.1063/1.3484283  0.358
2010 Demir S, Lorenz SE, Fang M, Furche F, Meyer G, Ziller JW, Evans WJ. 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)). Journal of the American Chemical Society. 132: 11151-8. PMID 20698681 DOI: 10.1021/Ja102681W  0.359
2010 Evans WJ, Fang M, Bates JE, Furche F, Ziller JW, Kiesz MD, Zink JI. Isolation of a radical dianion of nitrogen oxide (NO)(2-). Nature Chemistry. 2: 644-7. PMID 20651726 DOI: 10.1038/Nchem.701  0.709
2010 Eshuis H, Yarkony J, Furche F. Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration. The Journal of Chemical Physics. 132: 234114. PMID 20572696 DOI: 10.1063/1.3442749  0.359
2010 Sagvolden E, Furche F. Is there symmetry breaking in the first excited singlet state of 2-pyridone dimer? The Journal of Physical Chemistry. A. 114: 6897-903. PMID 20527863 DOI: 10.1021/Jp102637E  0.344
2010 Send R, Furche F. First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance. The Journal of Chemical Physics. 132: 044107. PMID 20113019 DOI: 10.1063/1.3292571  0.415
2010 Lee D, Furche F, Burke K. Accuracy of electron affinities of atoms in approximate density functional theory Journal of Physical Chemistry Letters. 1: 2124-2129. DOI: 10.1021/Jz1007033  0.598
2010 Takase MK, Fang M, Ziller JW, Furche F, Evans WJ. Reduction chemistry of the mixed ligand metallocene [(C5Me 5)(C8H8)U]2(μ-C8H 8) with bipyridines Inorganica Chimica Acta. 364: 167-171. DOI: 10.1016/J.Ica.2010.07.074  0.327
2009 Sagvolden E, Furche F, Köhn A. Förster Energy Transfer and Davydov Splittings in Time-Dependent Density Functional Theory: Lessons from 2-Pyridone Dimer. Journal of Chemical Theory and Computation. 5: 873-80. PMID 26609595 DOI: 10.1021/Ct800551G  0.393
2009 Rappoport D, Furche F. Structure of endohedral fullerene Eu@C74. Physical Chemistry Chemical Physics : Pccp. 11: 6353-8. PMID 19809666 DOI: 10.1039/B902098E  0.344
2009 Evans WJ, Fang M, Zucchi G, Furche F, Ziller JW, Hoekstra RM, Zink JI. Isolation of dysprosium and yttrium complexes of a three-electron reduction product in the activation of dinitrogen, the (N2)3- radical. Journal of the American Chemical Society. 131: 11195-202. PMID 19610635 DOI: 10.1021/Ja9036753  0.344
2009 Warnke I, Ay S, Bräse S, Furche F. Chiral cooperativity and solvent-induced tautomerism effects in electronic circular dichroism spectra of [2.2]paracyclophane ketimines. The Journal of Physical Chemistry. A. 113: 6987-93. PMID 19476364 DOI: 10.1021/Jp902563Z  0.682
2009 Evans WJ, Walensky JR, Furche F, Dipasquale AG, Rheingold AL. Trigonal-planar versus pyramidal geometries in the tris(ring) heteroleptic divalent lanthanide complexes (C5Me5)Ln(μ- η6: η1-Ph)2BPh2: Crystallographic and density functional theory analysis Organometallics. 28: 6073-6078. DOI: 10.1021/Om9006104  0.357
2008 Furche F. Developing the random phase approximation into a practical post-Kohn-Sham correlation model. The Journal of Chemical Physics. 129: 114105. PMID 19044948 DOI: 10.1063/1.2977789  0.377
2008 Evans WJ, Walensky JR, Furche F, Ziller JW, DiPasquale AG, Rheingold AL. 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. Inorganic Chemistry. 47: 10169-76. PMID 18842037 DOI: 10.1021/Ic801232E  0.324
2007 Rappoport D, Furche F. Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory. The Journal of Chemical Physics. 126: 201104. PMID 17552747 DOI: 10.1063/1.2744026  0.377
2007 Frelek J, Kowalska P, Masnyk M, Kazimierski A, Korda A, Wo?nica M, Chmielewski M, Furche F. Circular dichroism and conformational dynamics of cephams and their carba and oxa analogues. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 6732-44. PMID 17508378 DOI: 10.1002/Chem.200700127  0.31
2006 Furche F, Perdew JP. The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry. The Journal of Chemical Physics. 124: 044103. PMID 16460145 DOI: 10.1063/1.2162161  0.646
2005 Furche F, Van Voorhis T. Fluctuation-dissipation theorem density-functional theory. The Journal of Chemical Physics. 122: 164106. PMID 15945671 DOI: 10.1063/1.1884112  0.403
2005 Ehrler OT, Furche F, Weber JM, Kappes MM. Photoelectron spectroscopy of fullerene dianions C76(2-), C78(2-), and C84(2-). The Journal of Chemical Physics. 122: 094321. PMID 15836142 DOI: 10.1063/1.1859272  0.351
2005 Rappoport D, Furche F. Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules. The Journal of Chemical Physics. 122: 064105. PMID 15740365 DOI: 10.1063/1.1844492  0.405
2005 Furche F, Burke K. Chapter 2 Time-Dependent Density Functional Theoryin Quantum Chemistry Annual Reports in Computational Chemistry. 1: 19-30. DOI: 10.1016/S1574-1400(05)01002-9  0.608
2005 Furche F, Rappoport D. Density functional methods for excited states: equilibrium structure and electronic spectra Theoretical and Computational Chemistry. 16: 93-128. DOI: 10.1016/S1380-7323(05)80020-2  0.411
2004 Gilb S, Jacobsen K, Schooss D, Furche F, Ahlrichs R, Kappes MM. Electronic photodissociation spectroscopy of Aun- x Xe (n = 7-11) versus time-dependent density functional theory prediction. The Journal of Chemical Physics. 121: 4619-27. PMID 15332892 DOI: 10.1063/1.1778385  0.535
2004 Rappoport D, Furche F. Photoinduced intramolecular charge transfer in 4-(dimethyl)aminobenzonitrile--a theoretical perspective. Journal of the American Chemical Society. 126: 1277-84. PMID 14746501 DOI: 10.1021/Ja037806U  0.394
2004 Furche F. Towards a practical pair density-functional theory for many-electron systems Physical Review a - Atomic, Molecular, and Optical Physics. 70: 022514-1-022514-10. DOI: 10.1103/Physreva.70.022514  0.328
2004 Furche F, Ahlrichs R. Erratum: “Time-dependent density functional methods for excited state properties” [J. Chem. Phys. 117, 7433 (2002)] The Journal of Chemical Physics. 121: 12772. DOI: 10.1063/1.1824903  0.551
2004 Deglmann P, May K, Furche F, Ahlrichs R. Nuclear second analytical derivative calculations using auxiliary basis set expansions Chemical Physics Letters. 384: 103-107. DOI: 10.1016/J.Cplett.2003.11.080  0.548
2003 Ehrler OT, Weber JM, Furche F, Kappes MM. Photoelectron spectroscopy of C(84) dianions. Physical Review Letters. 91: 113006. PMID 14525423 DOI: 10.1103/Physrevlett.91.113006  0.363
2003 Weigend F, Furche F, Ahlrichs R. Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr Journal of Chemical Physics. 119: 12753-12762. DOI: 10.1063/1.1627293  0.545
2002 Furche F, Ahlrichs R. Absolute configuration of D(2)-symmetric fullerene C(84). Journal of the American Chemical Society. 124: 3804-5. PMID 11942797 DOI: 10.1021/Ja012207D  0.54
2002 Deglmann P, Furche F. Efficient characterization of stationary points on potential energy surfaces Journal of Chemical Physics. 117: 9535-9538. DOI: 10.1063/1.1523393  0.369
2002 Furche F, Ahlrichs R. Adiabatic time-dependent density functional methods for excited state properties Journal of Chemical Physics. 117: 7433-7447. DOI: 10.1063/1.1508368  0.577
2002 Furche F, Ahlrichs R, Weis P, Jacob C, Gilb S, Bierweiler T, Kappes MM. The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations Journal of Chemical Physics. 117: 6982-6990. DOI: 10.1063/1.1507582  0.538
2002 Deglmann P, Furche F, Ahlrichs R. An efficient implementation of second analytical derivatives for density functional methods Chemical Physics Letters. 362: 511-518. DOI: 10.1016/S0009-2614(02)01084-9  0.576
2002 Grimme S, Furche F, Ahlrichs R. An improved method for density functional calculations of the frequency-dependent optical rotation Chemical Physics Letters. 361: 321-328. DOI: 10.1016/S0009-2614(02)00975-2  0.559
2001 Furche F. Molecular tests of the random phase approximation to the exchange-correlation energy functional Physical Review B - Condensed Matter and Materials Physics. 64: 1951201-1951208. DOI: 10.1103/Physrevb.64.195120  0.302
2001 Furche F, Ahlrichs R. Fullerene C80: Are there still more isomers? Journal of Chemical Physics. 114: 10362. DOI: 10.1063/1.1371500  0.586
2001 Furche F. On the density matrix based approach to time-dependent density functional response theory Journal of Chemical Physics. 114: 5982-5992. DOI: 10.1063/1.1353585  0.352
2000 Schooss D, Gilb S, Kaller J, Kappes MM, Furche F, Köhn A, May K, Ahlrichs R. Erratum: “Photodissociation spectroscopy of Ag4+(N2)m, m=0–4” [J. Chem. Phys. 113, 5361 (2000)] The Journal of Chemical Physics. 113: 10413-10415. DOI: 10.1063/1.1329125  0.479
2000 Schooss D, Gilb S, Kaller J, Kappes MM, Furche F, Köhn A, May K, Ahlrichs R. Photodissociation spectroscopy of Ag4 +(N2)m, m = 0-4 Journal of Chemical Physics. 113: 5361-5371. DOI: 10.1063/1.1290028  0.583
2000 May K, Dapprich S, Furche F, Unterreiner BV, Ahlrichs R. Structures, C-H and C-CH3 bond energies at borders of polycyclic aromatic hydrocarbons Physical Chemistry Chemical Physics. 2: 5084-5088. DOI: 10.1039/B005595F  0.565
2000 Furche F, Ahlrichs R, Wachsmann C, Weber E, Sobanski A, Vögtle F, Grimme S. Circular dichroism of helicenes investigated by time-dependent density functional theory Journal of the American Chemical Society. 122: 1717-1724. DOI: 10.1021/Ja991960S  0.585
2000 Ahlrichs R, Furche F, Grimme S. Comment on "assessment of exchange correlation functionals" [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160-166] Chemical Physics Letters. 325: 317-321. DOI: 10.1016/S0009-2614(00)00654-0  0.588
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