| 104. | D. Schaffner, M. Gerlach, E. Karaev, J. Bozek, I. Fischer and R. F. Fink, Phys. Chem. Chem. Phys., 2024, DOI: 10.1039/D4CP03104K. |
| 103. | J. Jerbi, R. F. Fink, J. Peña‐García, D. Arias‐Olivares, J. Contreras‐García, and J. P. Cerón‐Carrasco ``Quantum Effects Explain the Twist Angle in the Helical Structure of DNA'' ChemPhysChem (2024). |
| 102. | J. Henrichsmeyer, M. Thelen, M. Bröckel, M. Fadel, S. Behnle, M. Sekkal-Rahal, and R. F. Fink ``Rationalizing Aggregate Structures with Orbital Contributions to the Exchange-Repulsion Energy'' ChemPhysChem e202300097 (2023). |
| 101. | S. Ganguly, M. Gisselbrecht, P. Eng-Johnsson, R. Feifel, P.-A. Hervieux, Z. Alfaytarouni, R. F. Fink, S. Diaz-Tendero, A. R. Milosavljevic, P. Rousseau, S. Maclot ``Coincidence study of core-ionized adamantane: site-sensitivity within a carbon cage?’’ Phys. Chem. Chem. Phys. 24, 28994 (2022). |
| 100. | M. Ströbele, O. Oeckler, M. Thelen, R. F. Fink, A. Krishnamurthy, S. Kroeker, and H.-J. Meyer ``Pnictide-Capped Butterfly Cluster in the Crystal Structure of Nb4PnX11 (Pn = N, P; X = Cl, Br, I)'' Inorg. Chem. 61, 17599−17608 (2022). |
| 99. | S. Behnle, R. Richter, L. Völkl, P. Idzko, A. Förstner, U. Bozkaya, and R. F. Fink ``Accurate property prediction by second order perturbation theory: The REMP and OO-REMP hybrids'' J. Chem. Phys. 157, 104111 (2022). |
| 98. | M. Gerlach, T. Preitschopf, E. Karaev, H. M. Quitián-Lara, D. Mayer, J. Bozek, I. Fischer, and R. F. Fink ``Auger electron spectroscopy of fulminic acid, HCNO: an experimental and theoretical study'' Phys. Chem. Chem. Phys. 24, 15217 (2022). |
| 97. | S. Behnle and R. F. Fink ``UREMP, RO-REMP, and OO-REMP: Hybrid perturbation theories for open-shell electronic structure calculations'' J. Chem. Phys. 156, 124103 (2022). |
| 96. | S. Behnle and R. F. Fink ``OO-REMP: Approaching Chemical Accuracy with Second Order Perturbation Theory'' J. Chem. Theory Comput. 17, 3259-3266 (2021). |
| 95. | M. Deutsch, S. Wirsing, D. Kaiser, R. F. Fink, P. Tegeder, and B. Engels ``Geometry relaxation-mediated localization and delocalization of excitons in organic semiconductors: A quantum chemical study'' J. Chem. Phys. 153, 224104 (2020). |
| 94. | S. Behnle and R. F. Fink ``REMP: A hybrid perturbation theory providing improved electronic wavefunctions and properties'' J. Chem. Phys. 150, 124107 (2019). |
| 93. | W. Liu, S. Canola, A. Köhn, B. Engels, F. Negri, and R. F. Fink ``A Model Hamiltonian Tuned Toward High Level Ab Initio Calculations to Describe the Character of Excitonic States in Perylenebisimide Aggregates'' J. Comput. Chem. 39, 1979–1989 (2018) |
| 92. | J. Palaudoux, T. Kaneyasu, L. Andric, S. Carniato, G. Gamblin, F. Penent, Y. Hikosaka, E. Shigemasa, K. Ito, S. Fritzsche, E. Kukk, S. Sheinerman, R. F. Fink, P. Lablanquie, and R. Püttner ``Selectivity of the Br 3d −1 Auger decays in HBr'' Phys. Rev. A 98, 043406 (2018) |
| 91. | F. Holzmeier, T. J. A. Wolf, C. Gienger, I. Wagner, J. Bozek, S. Nandi, C. Nicolas, I. Fischer, M. Gühr, and R. F. Fink ``Normal and resonant Auger spectroscopy of isocyanic acid, HNCO'' J. Chem. Phys.149, 034308 (2018) |
| 90. | J. M. Schäfer, L. Inhester, S.-K. Son, R. F. Fink, and R. Santra ``Electron and fluorescence spectra of a water molecule irradiated by an x-ray free-electron laser pulse'' Phys. Rev. A 97, 053415 (2018). |
| 89. | J. Banerjee, S. Behnle, Martin C. E. Galbraith, Volker Settels, Bernd Engels, Ralf Tonner, and R. F. Fink ``Comparison of the Periodic Slab Approach with the Finite Cluster Description of Metal–Organic Interfaces at the Example of PTCDA on Ag(110)’’ J. Comput. Chem. 39, 844-852 (2018). |
| 88. | R. Einholz, T. Fang, R. Berger, P. Grüninger, A. Früh, T. Chassé, R. F. Fink,and H. F. Bettinger ``Heptacene: Characterization in Solution, in the SolidState, and in Films'' J. Am. Chem. Soc. 139, 4435 (2017). |
| 87. | R. F. Fink ``Why does MP2 work?'' J. Chem. Phys. 145, 184101 (2016). |
| 86. | V. Stehr, R. F. Fink, M. Tafipolski, C. Deibel, and B. Engels ``Comparison of different rateconstant expressions for theprediction of charge and energytransport in oligoacenes’’ WIREs Comput Mol Sci 6, 694-720 (2016) |
| 85. | V. Stehr, R. F. Fink, C. Deibel, and B. Engels ``Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap'' J. Comput. Chem. 37, 2146 (2016). |
| 84. | P. Friederich, V. Meded, A. Poschlad, T. Neumann, V. Rodin, V. Stehr, F. Symalla, D. Danilov, G. Lüdemann, R. F. Fink, I. Kondov, F. von Wrochem, and W. Wenzel “Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors” Adv. Funct. Mater. 26, 5757 (2016). |
| 83. | D. Bellinger, V. Settels, W. Liu, R. F. Fink, and B. Engels ``Influence of a Polarizable Surrounding on the Electronically Excited States of Aggregated Perylene Materials’’ J. Comput. Chem. 37, 1601 (2016). |
| 82. | V. Stehr and R. F. Fink ``Energie- und Ladungstransport in molekularen Materialien'' Nachr. Chemie 64, 328–331 (2016). |
| 81. | M. Ströbele, C. Castro, R. F. Fink, and H.-J. Meyer ``A Facile Method for the Synthesis of Binary Tungsten Iodides'' Angew. Chem. 55, 4814 (2016). |
| 80. | K. Edel, R. F. Fink, and H. F. Bettinger ``Isomerization and fragmentation pathways of 1,2-azaborine'' J. Comput. Chem., 36, 110 (2016). |
| 79. | A. Mos, C. Castro, S. Indris, M. Ströbele, R. F. Fink, and H.-J. Meyer ``From WCl6 to WCl2: Properties of Intermediate Fe–W–Cl Phases´´ Inorg. Chem. 54, 9826 (2015). |
| 78. | W. Liu, B. Lunkenheimer, V. Settels, B. Engels, R. F. Fink, and A. Köhn ``A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems´´ J. Chem. Phys. 143, 084106 (2015). |
| 77. | J. Henning, K. Eichele, R. F. Fink, and L. Wesemann ``Structural and Spectroscopic Characterization of Tin-Tin Double Bonds in Cyclic Distannenes´´ Organometallics 22, 3904 (2014). |
| 76. | V. Settels, A. Schubert, M. Tafipolski, W. Liu, V. Stehr, A. K. Topczak, Jens Pflaum, C. Deibel, R. F. Fink, V. Engel and B. Engels ``Identification of Ultrafast Relaxation Processes As a Major Reason for Inefficient Exciton Diffusion in Perylene-Based Organic Semiconductors´´ J. Am. Chem. Soc. 136, 9327−9337 (2014). |
| 75. | V. Stehr, R. F. Fink, B. Engels, J. Pflaum, and C. Deibel ``Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates´´ J. Chem. Theory Comput. 10, 1242-1255 (2014). |
| 74. | V. Stehr, B. Engels, C. Deibel, and R. F. Fink ``Anisotropy of singlet exciton diffusion in organic semiconductor crystals from ab initio approaches´´ J. Chem. Phys. 140, 024503 (2014). |
| 73. | S. Grabowsky, D. Jayatilaka, R. F. Fink, T. Schirmeister, and B. Engels ``Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands?´´ Z. anorgan. allg. Chem., 639, 1905-1921 (2013). |
| 72. | A. Schubert, V. Settels, W. Liu, F. Würthner, C. Meier, R. F. Fink, S. Schindlbeck, S. Lochbrunner, B. Engels, and V. Engel ``Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates´´ J. Phys. Chem. Lett., 4 , 792–796 (2013). |
| 71. | S. Grimme, L Goerigk, and R. F. Fink, ``Spin-component-scaled electron correlation methods´´ WIREs Comput Mol Sci 2, 886–906 (2012) doi: 10.1002/wcms.1110 |
| 70. | V. Settels, W. Liu, J. Pflaum, R. F. Fink, and B. Engels ``Comparison of the electronic structure of different perylene-based dye-aggregates´´ J. Comput. Chem. 33, 1544-1553 (2012). |
| 69. | V. Sekushin, R. Püttner, R. F. Fink, M. Martins, Y. H. Jiang, H. Aksela, S. Aksela, and G. Kaindl ``A comprehensive study of the vibrationally resolved S 2p−1 Auger electron spectrum of carbonyl sulfide´´ J. Chem. Phys. 137, 044310 (2012). |
| 68. | B. Engels, T. C. Schmidt, C. Gatti, T. Schirmeister, and R. F. Fink ``Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment´´Struct Bond. 147, 47–98 (2012) |
| 67. | J.H.D. Eland, R. F. Fink, P. Linusson, L. Hedin, S. Plogmaker, and R. Feifel ``Single and multiple photoionisation of H2S by 40 - 250 eV photons´´ Phys. Chem. Chem. Phys. 13, 18428 - 18435 (2011). |
| 66. | J. Pfister, C. Schon, W. Roth, C. Kaiser, C. Lambert, K. Gruß, H. Braunschweig, I. Fischer, R. F. Fink, and B. Engels ``Paracyclophanes as Model Compounds for Strongly Interacting π-Systems, Part 3: Influence of the Substitution Pattern on Photoabsorption Properties´´ J. Phys. Chem. A 115, 3583 (2011). |
| 65. | C. Schon, W. Roth, I. Fischer, J. Pfister, R. F. Fink, and B. Engels ``Paracyclophanes as Model Compounds for Strongly Interacting π-Systems, Part 2: Mono–hydroxy[2.2]paracyclophane´´ Phys. Chem. Chem. Phys. 13, 11076 - 11082 (2011) |
| 64. | W. Liu, V. Settels, P. Harbach, A. Dreuw, R. F. Fink, B. Engels ``Assessment of TD-DFT and TD-HF based approaches for the prediction of exciton coupling parameters, potential energy curves and electronic characters of electronically excited aggregates´´ J. Comput. Chem. 32, 1971–1981 (2011) |
| 63. | V. Stehr, J. Pfister, R. F. Fink, B. Engels, and C. Deibel ``First principles calculations of anisotropic charge carrier mobilities in organic semiconductor crystals´´ Phys. Rev. B 83, 155208 (2011) |
| 62. | B. Engels, W. Liu, J. Pfister, V. Settels, H.-M Zhao, R. F. Fink, Electronic Structure of Organic Materials Investigated by Quantum Chemical Calculations, in Comprehensive Nanoscience and Technology Eds.: D. Andrews, G. Scholes, G. Wiederrecht, Elsevier 1, 1-22 (2011). |
| 61. | R. F. Fink ``Spin-component-scaled Møller-Plesset (SCS-MP) perturbation theory: A generalization of the MP approach with improved properties´´, J. Chem. Phys. 133, 174113 (2010). |
| 60. | Ch. Schon, W. Roth, I. Fischer, J. Pfister, C. Kaiser, R. F. Fink, and B. Engels ``Paracyclophanes as Model Compounds for Strongly Interacting π-Systems, Part 1: Pseudo–ortho–dihydroxy[2.2]paracyclophane´´ Phys. Chem. Chem. Phys. 12, 9339-9346 (2010). |
| 59. | A. E. Patrakov, R. F. Fink, K. Fink, T. C. Schmidt, and B. Engels ``Density-functional study on the migration of Cd and Te adsorbates on the (001) surface of CdTe´´ Phys. Stat. Solidi B 247, 937 (2010). |
| 58. | H.-M. Zhao, J. Pfister, V. Settels, M. Renz, M. Kaupp, V. C. Dehm, F. Würthner, R. F. Fink, and B. Engels ``Understanding Ground and Excited State Properties of Perylene Tetracarboxylic Acid Bisimide Crystals by Means of Quantum Chemical Computations´´ J. Am. Chem. Soc. 131, 15660 (2009). |
| 57. | A. Paasche, M. Arnone, R. F. Fink, T. Schirmeister, and B. Engels ``Origin of the Reactivity Differences of Substituted Aziridines: CN vs CC Bond Breakages´´ J. Org. Chem. 74, 5244 (2009). |
| 56. | O. Travnikova, R. F. Fink, A. Kivimäki, D. Céolin, Z. Bao, and M. N. Piancastelli ``Assignment of the L2,3VV normal Auger decay spectrum of Cl2 by ab-initio calculations´´ Chem. Phys. Lett. 474, 67 (2009). |
| 55. | M. Mladenovic, M. Arnone, R. F. Fink, and B. Engels ``Environmental Effects on Charge Densities of Biologically Active Molecules: Do Molecule crystals indeed approximate Protein Surroundings?´´ J. Phys. Chem. B 113, 5072–5082 (2009). |
| 54. | R. F. Fink ``The Multi-Reference Retaining the Excitation degree Perturbation Theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach´´ Chem. Phys. 356, 39 (2009). |
| 53. | R. F. Fink, M. N. Piancastelli, A.N. Grum-Grzhimailo, and K. Ueda ``Angular distribution of Auger electrons from fixed-in-space and rotating C1s→2π photoexcited CO: Theory´´ J. Chem. Phys. 130, 014306 (2009). |
| 52. | D. Rolles, G. Prümper, H. Fukuzawa, X.-J. Liu, R. F. Fink, A. N. Grum-Grzhimailo, Z. D. Pesic, I. Dumitriu, N. Berra, and K. Ueda ``Molecular-Frame Angular Distributions of Resonant CO:C(1s) Auger Electrons´´ Phys. Rev. Lett. 101, 263002 (2008). |
| 51. | R. F. Fink, J. Seibt, V. Engel, M. Renz, M. Kaupp, S. Lochbrunner, H.-M. Zhao, J. Pfister, F. Würthner, and B. Engels ``Exciton Trapping in π-Conjugated Materials: A Quantum-Chemistry-Based Protocol Applied to Perylene Bisimide Dye Aggregates´´ J. Am. Chem. Soc. (Communication) 130, 12858-12859 (2008). |
| 50. | M. Mladenovic, K. Ansorg, R. F. Fink, W. Thiel, T. Schirmeister, B. Engels ``Atomistic insights into the inhibition of cysteine proteases: First QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors´´ J. Phys. Chem. B. 112, 11798 (2008). |
| 49. | M. Mladenovic, R. F. Fink, W. Thiel, T. Schirmeister, and Bernd Engels ``On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study´´ J. Am. Chem. Soc. 130, 8696-8705 (2008). |
| 48. | Z. Bao, R. F. Fink, O. Travnikova, D. Ceolin, I. Hjelte, A. Kivimäki, and M. N. Piancastelli ``PCI effect in the O2 near threshold molecular normal Auger spectra´´ J. Phys. B. 41, 125101 (2008). |
| 47. | R. F. Fink, J. Pfister, H.-M. Zhao, B. Engels ``Assessment of quantum chemical methods and basis sets for excitation energy transfer´´ Chem. Phys. 346, 275 (2008). |
| 46. | M. Mladenovic, K. Junold, R. F. Fink, W. Thiel, T. Schirmeister, and B. Engels ``Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Regiospecificity and the Inhibition Potency of Epoxide- and Aziridine-Based Inhibitors´´ J. Phys. Chem. B 112, 5458-5469 (2008). |
| 45. | R. F. Fink, J. Pfister, A. Schneider, H. Zhao, and B. Engels ``Ab initio configuration interaction description of excitation energy transfer between closely packed molecules´´ Chem. Phys. 343, 353 (2008). |
| 44. | S.-B. Rim, R. F. Fink, J. C. Schöneboom, P. Erk, and P. Peumans ``Effect of molecular packing on the exciton diffusion length in organic solar cells´´ Appl. Phys. Lett. 91, 173504 (2007). |
| 43. | A. E. Patrakov, R. F. Fink, K. Fink, and B. Engels ``Model computations for Cd adsorption on the (001) surface of CdTe´´ Phys. Stat. Sol. (c) 4, 3191 (2007). |
| 42. | M. Lundwall, R. F. Fink, M. Tchaplyguine, A. Lindblad, G. Öhrwall, H. Bergersen, S. Peredkov, T. Rander, S. Svensson and O. Björneholm ``Shell-dependent core-level chemical shifts observed in free xenon clusters´´ J. Phys. B 39, 5225 (2006). |
| 41. | O. Travnikova, R. F. Fink, D. Céolin, Z. Bao, M. N. Piancastelli, and A. Kivimäki ``Disentangling the Complex Line Profiles in the Cl 2p Photoelectron Spectra of Cl2´´ Chem. Phys. Lett. 426, 452 (2006). |
| 40. | R. F. Fink ``Two new unitary-invariant and size-consistent perturbation theoretical approaches to the electron correlation energy´´ Chem. Phys. Lett. 428, 461 (2006). |
| 39. | R. F. Fink, A. Eschner, M. Magnuson, O. Björneholm, I. Hjelte, C. Miron, M. Bassler, S. Svensson, M. N. Piancastelli, S. L. Sorensen ``Specific production of very long-lived core-excited sulfur atoms by 2p−1σ* excitation of the OCS molecule followed by ultrafast dissociation´´ J. Phys. B 39, L269 (2006). |
| 38. | A. Lindblad, R. F. Fink, H. Bergersen, M. Lundwall, T. Rander, R. Feifel, G. Öhrwall, and M. Tchaplyguine, U. Hergenhahn, S. Svensson and O. Björneholm ``Postcollision interaction in noble gas clusters: Observation of differences in surface and bulk line shapes´´ J. Chem. Phys. 123, 211101 (2005). |
| 37. | G. Öhrwall, R. F. Fink, M. Tchaplyguine, L. Ojamäe, M. Lundwall, R. R. T. Marinho, A. Naves de Brito, S. L. Sorensen, M. Gisselbrecht, R. Feifel, T. Rander, A. Lindblad, J. Schulz, L. J. Sæthre, N. Mårtensson, S. Svensson, and O. Björneholm ``The electronic structure of free water clusters probed by Auger electron spectroscopy´´ J. Chem. Phys. 123, 054310 (2005). |
| 36. | M. Alagia, R. Richter, S. Stranges, M. Agåker, M. Ström, J. Söderström, C. Såthe, R. Feifel, S. Sorensen, A. De Fanis, K. Ueda, R. Fink, and J.-E. Rubensson ``Core level ionization dynamics in small molecules studied by x-ray-emission threshold-electron coincidence spectroscopy´´ Phys. Rev. A 71, 012506 (2005). |
| 35. | U. Hergenhahn, A. Rüdel, K. Maier, A. M. Bradshaw, R. F. Fink and A. T. Wen ``The resonant Auger spectra of formic acid, acetaldehyde, acetic acid and methyl formate´´ Chem. Phys. 289, 57 (2003). |
| 34. | K. Wiesner, R. F. Fink, S. L. Sorensen, M. Andersson, R. Feifel, I. Hjelte, C. Miron, A. Naves de Brito, L. Rosenqvist, H. Wang, S. Svensson and O. Björneholm ``Valence photoionization and resonant core excitation of ozone – experimental and theoretical study of the C-state of O3+´´ Chem. Phys. Lett. 375, 76 (2003). |
| 33. | H. Wang, R. F. Fink, M. N. Piancastelli, M. Bässler, I. Hjelte, O. Björneholm, F. Burmeister, R. Feifel, A. Giertz, C. Miron, S. L. Sorensen and S. Svensson ``Is there interference in the resonant Auger electron spectra of N 1s and O 1s → 2π core excited NO?´´ Chem. Phys. 289, 31 (2003). |
| 32. | A. M. Bueno, A. Naves-de-Brito, R. F. Fink, M. Bassler, O. Björneholm , F. Burmeister, R. Feifel, C. Miron, S. L. Sorensen, H. Wang and S. Svensson ``The influence of chemical bonds on the life time of the molecular-field split 2p levels in H2S´´ Phys. Rev. A 67, 022714 (2003). |
| 31. | R. Feifel, L. Karlsson, M.-N. Piancastelli, R. F. Fink, M. Bässler, O. Björneholm, K. Wiesner, C. Miron, H. Wang, A. Giertz, S. L. Sorensen, A. N. de Brito, and S. Svensson `` "Hidden" vibrations in CO: Reinvestigation of resonant Auger decay for the C 1s-1π* excitation´´ Phys. Rev. A 65, 052701 (2002). |
| 30. | R. F. Fink, F. Burmeister, R. Feifel, M. Bässler, O. Björneholm, L. Karlsson, C. Miron, M. N. Piancastelli, S. L. Sorensen, H. Wang, K. Wiesner and S. Svensson ``Spin-orbit selectivity observed for the HCl+ (X 2Π) state using resonant photoemission´´ Phys. Rev. A. 65, 034705 (2002). |
| 29. | F. Burmeister, S. L. Sorensen, O. Björneholm, A. Naves de Brito, R. F. Fink, R. Feifel, I. Hjelte, K. Wiesner, A. Giertz, M. Bässler, C. Miron, H. Wang, M. N. Piancastelli, L. Karlsson and S. Svensson ``Nonadiabatic effects in photoelectron spectra of HCl and DCl. I. Experiment´´ Phys. Rev. A. 65, 012704 (2002). |
| 28. | H. Wang, R. F. Fink, M. N. Piancastelli, I Hjelte, K. Wiesner, M. Bässler, R. Feifel, O. Björneholm, C. Miron, A. Giertz, F. Burmeister, S. L. Sorensen and S. Svensson ``Filtering core excitation spectra: vibrationally resolved constant ionic state studies of N 1s→2π core-excited NO'' J. Phys. B 34, 4417 (2001). |
| 27. | S. L. Sorensen, R. Fink, R. Feifel, M. N. Piancastelli, M. Bässler, C. Miron, H. Wang, I. Hjelte, O. Björneholm and S. Svensson ``High-resolution excitation-energy-dependent study of the Auger decay of the O 1s→2πg core excited state in oxygen´´ Phys. Rev. A 64, 012719 (2001). |
| 26. | I. Hjelte, M. N. Piancastelli, R. F. Fink, O. Björneholm, M. Bässler, R. Feifel, A. Giertz, H. Wang, K. Wiesner, A. Ausmees, C. Miron, S. L. Sorensen and S. Svensson ``Evidence for ultra-fast dissociation of molecular water from resonant Auger spectroscopy´´ Chem. Phys. Lett. 334, 151 (2001). |
| 25. | P. Salek, R. F. Fink, F. Gel'mukhanov, M. N. Piancastelli, R. Feifel, M. Bässler, S. L. Sorensen, C. Miron, H. Wang, I. Hjelte, O. Björneholm, A. Ausmees, S. Svensson and H. Ågren ``Resonant X-ray Raman scattering involving avoided crossings in the final state potential energy curves´´ Phys. Rev. A 62, 062506 (2000). |
| 24. | A. Lüchow and R. F. Fink ``on the systematic improvement of fixed-node diffusion quantum Monte Carlo energies using pair natural orbital CI guide functions´´ J. Chem. Phys. 113, 8457 (2000). |
| 23. | M. Kivilompolo, A. Kivimäki, H. Aksela, M. Huttula, S. Aksela and R. F. Fink ``The gas phase L2,3VV Auger electron spectra of chlorine in XCl (X = H, D, Li, Na, K) molecules´´ J. Chem. Phys. 113, 662 (2000). |
| 22. | M. N. Piancastelli, R. F. Fink, R. Feifel, M. Bässler, S. L. Sorensen, C. Miron, H. Wang, I. Hjelte, O. Björneholm, A. Ausmees, S. Svensson, P. Salek, F. Kh. Gel'mukhanov and H. Ågren ``Bond-distance-dependent decay probability of the N 1s → π* core-excited state in N2´´ J. Phys. B 33, 1819 (2000). |
| 21. | R. F. Fink, S. L. Sorensen, A. Naves de Brito, A. Ausmees and S. Svensson ``The resonant Auger electron spectrum of C 1s-1π* excited ethene: A combined theoretical and experimental investigation´´ J. Chem. Phys. 112, 6666 (2000). |
| 20. | M. Kivilompolo, A. Kivimäki, M. Jurvansuu, H. Aksela, S. Aksela and R. F. Fink ``The Cl(2p) Photoelectron Spectra of the HCl and DCl Molecules: the Effects of the Molecular Field´´ J. Phys. B 33, L157 (2000). |
| 19. | R. F. Fink, M. Kivilompolo and H. Aksela ``Theory and ab initio calculations of 2p photo absorption spectra: The lowest Rydberg resonances in HCl´´ J. Chem. Phys. 111, 10034 (1999). |
| 18. | E. Kukk, J. D. Bozek, W.-T. Cheng, R. F. Fink, A. Wills and N. Berrah ``Auger decay of the C 1s-12π* resonance in carbon monoxide: vibrationally and angularly resolved spectra´´ J. Chem. Phys. 111, 9642 (1999). |
| 17. | A. Marquette, M. Meyer, F. Firotti and R. F. Fink ``Coupling of the vibrational motion of core-excited and valence-ionized states of N2´´ J. Phys. B 32, L325 (1999). |
| 16. | F. Rittner, B. Boddenberg, R. F. Fink and V. Staemmler ``Adsorption of Nitrogen on Rutile (110). 2. Construction of a Full Five-Dimensional Potential Energy Surface´´ Langmuir 15, 1449 (1999). |
| 15. | S. L. Sorensen, R. F. Fink, A. Naves de Brito, A. Ausmees and S. Svensson ``The Resonant Auger Electron Spectrum of Core-Excited Ethylene: A Combined Experimental and Theoretical Investigation´´ J. Electron Spectrosc. Relat. Phenom. 101–103, 75 (1999). |
| 14. | R. Püttner, I. Dominguez, T. J. Morgan, C. Cisneros, R. F. Fink, E. Rotenberg, T. Warwick, M. Domke, G. Kaindl and A. S. Schlachter ``Vibrationally resolved O 1s core-excitation spectra of CO and NO´´ Phys. Rev. A 59, 3415 (1999). |
| 13. | R. F. Fink, M. Kivilompolo, H. Aksela and S. Aksela ``Spin-Orbit Interaction and Molecular Field Effects in the L2,3VV Auger Electron Spectra of HCl´´ Phys. Rev. A 58, 1988 (1998). |
| 12. | F. Rittner, R. Fink, B. Boddenberg and V. Staemmler ``Adsorption of Nitrogen on Rutile (110). Ab initio Cluster Calculations´´ Phys. Rev. B 57, 4160 (1998). |
| 11. | M. N. Piancastelli, M. Neeb, A. Kivimäki, B. Kempgens, H. M. Köppe, K. Maier, A. M. Bradshaw and R. F. Fink ``Vibrationally resolved 1σ → π* decay spectra of CO at the C and O K-edges: experiment and theory´´ J. Phys. B 30, 5677 (1997). |
| 10. | R. Fink ``A theoretical simulation of the 1s → 2π excitation and deexcitation spectra of the NO molecule´´ J. Chem. Phys. 106, 4038 (1997). |
| 9. | Ch. Kaßner, F. Stuhl, M. Luo, M. Lehner, R. Fink and M. Jungen ``On the vacuum ultraviolet radical photolysis CH2 (13B1) + hν → CH (A2Δ) + H (12S): A combined experimental and theoretical investigation´´ J. Chem. Phys. 105, 4605 (1996). |
| 8. | J. Klinkmann, D. Cappus, K. Homann, T. Risse, A. Sandell, T. Porwol, H.-J. Freund, K. Fink, R. Fink and V. Staemmler ``Autoionization spectroscopy of CO on metal oxide surfaces´´ J. Electron Spectrosc. Relat. Phenom. 77, 155 (1996). |
| 7. | R. Fink ``Theoretical autoionization spectra of 1s → π* excited N2 and N2O´´ J. Electron Spectrosc. Relat. Phenom. 76, 295 (1995). |
| 6. | A. Dobbyn, M. von Dirke, R. Schinke and R. Fink ``The photodissociation of FNO in the S1 state: Three-dimensional calculation on a new potential energy surface´´ J. Chem. Phys. 102, 7070 (1995). |
| 5. | K. Fink, R. Fink and V. Staemmler ``Ab initio Calculation of the Magnetic Exchange Coupling in Linear Oxo-Bridged Binuclear Complexes of Titanium (III), Vanadium (III), and Chromium (III)´´ Inorg. Chem. 33, 6219 (1994). |
| 4. | A. B. van der Kamp, R. S. Hiemstra, W. van der Zande, R. Fink and M. Jungen ``The spectroscopy and dynamics of the n=3,4 Rydberg states in O2+´´ J. Chem. Phys. 99, 7487 (1993). |
| 3. | R. Fink and V. Staemmler ``A multi-configuration reference CEPA method based on pair natural orbitals´´ Theor. Chim. Acta 87, 129 (1993). |
| 2. | K. Hegemann, V. Staemmler and R. Fink ``Quantum Chemical ab initio Calculations for Excited States of F IV´´ Z. Phys. D 27, 211 (1993). |
| 1. | R. Koslowski, H. Lebius, V. Staemmler, R. Fink, K. Wiesemann and B. A. Huber ``Collision of doubly charged nitrogen molecules with rare gas atoms´´ J. Phys. B 24, 5023 (1991). |
