ResearcherID

Web of Science ResearcherID: I-3163-2014

ORCiD: 0000-0002-5219-9328

Titelbilder

Manuskripte in Vorbereitung

J. R. Flores, D. Schooss, and W. Klopper,
Performance of density-functional-theory and random-phase-approximation methods on the study of transition-metal clusters: the Ta_n clusters as an example,
Mol. Phys. (im Druck) [PDF] (410 kB) [Supplemental Material] (330 kB).
H. Ramanantoanina, J. Rienmüller, Y. R. Lohse, N. Rauwolf, M. Kehry, C. Reitz, E. Reynolds, T. Prüßmann, B. Schacherl, V. A. Saveleva, R. Ekanayake, J. Göttlicher, B. Weinert, W. Klopper, S. Dehnen, and T. Vitova,
Molecular-metallic binding characteristics of the intermetalloid f-/p block cluster [(La@In₂Bi₁₁)₂Bi₂]⁶⁻,
J. Am. Chem. Soc. (zur Veröffentlichung eingereicht) [PDF] (1.1 MB) [Supplemental Material] (2.3 MB).

Publikationen in Zeitschriften mit Reviewing-System

C. Bruschi, X. Gui, P. Rauthe, O. Fuhr, A.-N. Unterreiner, W. Klopper, and C. Bizzarri,
Dual role of a novel heteroleptic Cu(I) complex in visible-light-driven CO₂ reduction,
Chem. Eur. J. 30, e202400765 (2024) [PDF] (2.8 MB) [Supplemental Material] (2.8 MB).
S. Wolf, R. Köppe, J. Treptow, W. Feuerstein, J. Wenzel, F. Breher, P. W. Roesky, F. Weigend, W. Klopper, and C. Feldmann,
[GeRu₆(CO)₁₈HI]: a germanium-centered ruthenium carbonyl cluster with aromatic ring current,
Adv. Sci. 11, 2309043 (2024) [PDF] (1.5 MB) [Supplemental Material 1] (1.3 MB) [Supplemental Material 2] (110 kB) [Supplemental Material 3] (7 kB).
M. Nyman, X. Garcia-Santiago, M. Krstić, L. Materne, I. Fernandez-Corbaton, C. Holzer, P. Scott, M. Wegener, W. Klopper, and C. Rockstuhl,
A digital twin for a chiral sensing platform,
Laser Photonics Rev. 18, 2300967 (2024) [PDF] (2.7 MB) [Supplemental Material] (408 kB).
N. Rauwolf, W. Klopper, and C. Holzer,
Non-linear light–matter interactions from the Bethe–Salpeter equation,
J. Chem. Phys. 160, 061101 (2024) [PDF] (4.3 MB) [Supplemental Material] (375 kB).
F. Krätschmer, X. Sun, D. Frick, C. Zovko, W. Klopper, and P. W. Roesky,
Cooperativity in luminescent heterobimetallic diphosphine-ß-diketiminate complexes,
Inorg. Chem. Front. 11, 853-862 (2024) [PDF] (1.4 MB) [Supplemental Material] (8.5 MB) [Structures] (150 kB).
J. M. Busch, F. R. Rehak, V. Ferraro, M. Nieger, M. Kemell, O. Fuhr, W. Klopper, and S. Bräse,
From mono- to polynuclear 2 (diphenylphosphino)pyridine-based Cu(I) and Ag(I) complexes: synthesis, structural characterization, and DFT calculations,
ACS Omega 9, 2220–2233 (2024) [PDF] (5.0 MB) [Supplemental Material] (2.1 MB).
A. Reiß, M. K. Reimann, C. Jin, M. Wachter-Lehn, R. K. Kremer, R. Pöttgen, K. Fink, W. Klopper, and C. Feldmann,
Experimental and computational study of the exchange interaction between the V(III) centers in the vanadium-cyclal dimer,
Dalton Trans. 52, 17389-17397 (2023) [PDF] (1.5 MB) [Supplemental Material] (655 kB).
V. Höhn, W. Feuerstein, F. R. Rehak, M. Kehry, S. Lebedkin, M. M. Kappes, W. Klopper, and F. Breher,
Non-palindromic C∧C∧P platinum and palladium pincer complexes showing intense phosphorescence via direct spin-forbidden S0 → T1 excitation,
Inorg. Chem. 62, 15627-15640 (2023) [PDF] (4.6 MB) [Supplemental Material] (11 MB).
M. J. P. Schmitt, S. V. Kruppa, S. P. Walg, W. R. Thiel, W. Klopper, and C. Riehn,
Electronic spectroscopy of homo- and heterometallic binuclear coinage metal phosphine complexes in isolation,
Phys. Chem. Chem. Phys. 25, 20880-20891 (2023) [PDF] (1.8 MB) [Supplemental Material] (6.1 MB).
M. Kehry, W. Klopper, and C. Holzer,
Robust relativistic many-body Green’s function based approaches for assessing core ionized and excited states,
J. Chem. Phys. 159, 044116 (2023) [PDF] (7.2 MB) [Supplemental Material] (670 kB).
C. Bruschi, X. Gui, O. Fuhr, W. Klopper, and C. Bizzarri,
Reaching strong absorption up to 700 nm with new benzo[g]quinoxaline-based heteroleptic copper(I) complexes for light-harvesting applications,
Dalton Trans. 52, 7809 (2023) [PDF] (1.0 MB) [Supplemental Material] (1.7 MB).
L. Monzel, C. Holzer, and W. Klopper
Natural virtual orbitals for the GW method in the random-phase approximation and beyond,
J. Chem. Phys 158, 144102 (2023) [PDF] (5.4 MB) [Supplemental Material] (290 KB).
M. Humer, M. E. Harding, M. Schlipf, A. Taheridehkordi, Z. Sukurma, W. Klopper, and G. Kresse,
Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods,
J. Chem. Phys 157, 194113 (2022) [PDF] (4.9 MB) [Supplemental Material] (90 KB).
J. Vázquez Quesada, J. Chmela, J.-F. Greisch, W. Klopper, and M. E. Harding,
A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids,
Phys. Chem. Chem. Phys. 24, 25106-25117 (2022) [PDF] (1.5 MB) [Supplemental Material] (2.9 MB).
L. Monzel, A. Pausch, L. D. M. Peters, E. I. Tellgren, T. Helgaker, and W. Klopper,
Molecular dynamics of linear molecules in strong magnetic fields,
J. Chem. Phys. 157, 054106 (2022) [PDF] (6.5 MB).
A. Pausch, C. Holzer, and W. Klopper,
Efficient calculation of magnetic circular dichroism spectra using spin-noncollinear linear-response time-dependent density functional theory in finite magnetic fields,
J. Chem. Theory Comput. 18, 3747-3758 (2022) [PDF] (3 MB) [Supplemental Material 1] (150 kB) [Supplemental Material 2] (370 kB).
P. Hou, S. Peschtrich, N. Huber, W. Feuerstein, A. Bihlmeier, I. Krummenacher, R. Schoch, W. Klopper, F. Breher, and J. Paradies,
Impact of heterocycle annulation to NIR absorbance in quinoid thioacene derivatives,
Chem. Eur. J. 28, e202200478 (2022) [PDF] 4.0 MB) [Supplemental Material] (13.9 MB) [Coordinates File] (700 kB).
F. Krätschmer, X. Gui, M. T. Gamer, W. Klopper, and P. W. Roesky,
Systematic investigation of the influence of electronic substituents on dinuclear gold(I) amidinates: synthesis, characterisation and photoluminescence studies,
Dalton. Trans. 51, 5471-5479 (2022) [PDF] (2.3 MB) [Supplemental Material] (5.8 MB).
M. Dahlen, J. Vázquez Quesada, L. Santos Correa, L. Münzfeld, N. Reinfandt, W. Klopper, and P. W. Roesky,
Investigation of the coordination chemistry of a bisamidinate ferrocene ligand with Cu, Ag and Au,
ACS Omega 7, 4683-4693 (2022) [PDF] (2.5 MB) [Supplemental Material] (4.7 MB).
S. Inanlou, R. Cortés-Mejía, A. D. Özdemir, S. Höfener, W. Klopper, W. Wenzel, W. Xie, and M. Elstner,
Understanding excited state properties of host materials in OLEDs: simulation of absorption spectrum of amorphous 4,4’-bis(carbazol-9-yl)-2,2’-biphenyl (CBP),
Phys. Chem. Chem. Phys. 24, 4576-4587 (2022) [PDF] (4.6MB) [Supplemental Material] (840 kB).
C. Holzer, A. Pausch, and W. Klopper,
The GW/BSE method in magnetic fields,
Front. Chem. 9, 746162 (2021) [PDF] (2.0 MB) [Supplemental Material] (140 kB).
A. Pausch, M. Gebele, and W. Klopper,
Communication: Molecular point groups and symmetry in external magnetic fields,
J. Chem. Phys. 155, 201101 (2021) [PDF] (3.9 MB).
M. Grupe, P. Boden, P. Di Martino-Fumo, X. Gui, C. Bruschi, R. Israil, M. Schmitt, M. Nieger, M. Gerhards, W. Klopper, C. Riehn, C. Bizzarri, and R. Diller,
Time-resolved spectroscopy and electronic structure of mono- and dinuclear pyridyl-triazole/DPEPhos-based Cu(I) complexes,
Chem. Eur. J. 27, 15252-15271 (2021) [PDF] (6.6 MB) [Supplemental Material] (10 MB).
N. Suryadevara, A. Pausch, E. Moreno-Pineda, A. Mizuno, J. Bürck, A. Baksi, T. Hochdörffer, I. Šalitroš, A. S. Ulrich, M. M. Kappes, V. Schünemann, W. Klopper, and M. Ruben,
Chiral resolution of spin-crossover active iron(II) [2x2] grid complexes,
Chem. Eur. J. 27, 15172-15180 (2021) [PDF] (3.9 MB) [Supplemental Material] (1.9 MB).
C. Bruschi, X. Gui, N. Salaeh-arae, T. Barchi, O. Fuhr, S. Lebedkin, W. Klopper, and C. Bizzarri,
Versatile heteroleptic Cu(I) complexes based on quino(xa)line-triazole ligands. From visible-light absorption and cooperativity to luminescence and photoredox catalysis,
Eur. J. Inorg. Chem. 2021, 4074-4084 (2021) [PDF] (1.8 MB) [Supplemental Material] (2.0 MB).
M. Dahlen, E. H. Hollesen, M. Kehry, M. T. Gamer, S. Lebedkin, D. Schooss, M. M. Kappes, W. Klopper, and P. W. Roesky,
Bright luminescence in three phases – A combined synthetic, spectroscopic and theoretical approach,
Angew. Chem. Int. Ed. 60, 23365-23372 (2021) [PDF] (1.4 MB) [Supplemental Material] (6.2 MB).
M. Dahlen, M. Kehry, S. Lebedkin, M. M. Kappes, W. Klopper, and P. W. Roesky,
Bi- and trimetallic coinage metal complexes of a PNNP ligand featuring metallophilic interactions and an unusual charge separation,
Dalton Trans. 50, 13412-13420 (2021) [PDF] (2.2 MB) [Supplemental Material] (7.3 MB).
M. Kraft, J. R. Flores, W. Klopper, M. M. Kappes, and D. Schooss,
Structures of small tantalum cluster anions: Experiment and theory,
J. Phys. Chem. A 125, 3135-3145 (2021) [PDF] (4.8 MB) [Supplemental Material] (0.8 MB).
P. Boden, P. Di Martino-Fumo, J. M. Busch, F. R. Rehak, S. Steiger, O. Fuhr, M. Nieger, D. Volz, W. Klopper, S. Bräse, and M. Gerhards,
Investigation of luminescent triplet states in tetranuclear Cu^I complexes: Thermochromism and structural characterization,
Chem. Eur. J. 27, 5439-5452 (2021) [PDF] (1.8 MB) [Supplemental Material] (9.7 MB).
R. Kang, L. Talamini, E. D´Este, B. Martins Estevão, L. De Cola, W. Klopper, and F. Biedermann,
Discovery of a size-record breaking green-emissive fluorophore: small, smaller, HINA,
Chem. Sci. 12, 1392-1397 (2021) [PDF] (1.0 MB) [Supplemental Material] (5.1 MB).
R. Cortés-Mejía, S. Höfener, and W. Klopper,
Effects of rotational conformation on electronic properties of 4,4′-bis(carbazol-9-yl)biphenyl (CBP): the single-molecule picture and beyond,
Mol. Phys. 119, e1876936 (2021) [PDF] (2.9 MB) [Supplemental Material] (3.1 MB).
E. Merzlyakova, S. Wolf, S. Lebedkin, L. Bayarjargal, B. L. Neumeier, D. Bartenbach, C. Holzer, W. Klopper, B. Winkler, M. Kappes, and C. Feldmann,
18-Crown-6 coordinated metal halides with bright luminescence and nonlinear optical effects,
J. Am. Chem. Soc. 143, 798-804 (2021) [PDF] (3.1 MB) [Supplemental Material] (4 MB).
W. Feuerstein, C. Holzer, X. Gui, L. Neumeier, W. Klopper, and F. Breher,
Synthesis of new donor-substituted biphenyls: Pre-ligands for highly luminescent (C^C^D) gold(III) pincer complexes,
Chem. Eur. J. 26, 17156-17164 (2020) [PDF] (1.3 MB) [Supplemental Material] (9.3 MB).
M. Kehry, Y. J. Franzke, C. Holzer, and W. Klopper,
Quasirelativistic two-component core excitations and polarizabilities from a damped-response formulation of the Bethe-Salpeter equation,
Mol. Phys. 118, e1755064 (2020) [PDF] (2.8 MB) [Supplemental Material] (200 kB).
A. Pausch and W. Klopper,
Efficient evaluation of three-centre two-electron integrals over London orbitals,
Mol. Phys. 118, e1736675 (2020) [PDF] (1.5 MB).
V. Staemmler and W. Klopper,
Werner Kutzelnigg – full of ideas,
Mol. Phys. 118, e1749954 (2020) [PDF] (1.0 MB).
S. Wolf, S. Wei, W. Klopper, S. Dehnen, and C. Feldmann,
[BMIm]₂[Mn(CO)₃(GeI₃)₃]: Carbonyl compound with an {MnGe₃} cluster unit,
Inorg. Chem. 59, 12895-12902 (2020) [PDF] (3.7 MB).
H. E. Wagner, P. Di Martino-Fumo, P. Boden, M. Zimmer, W. Klopper, F. Breher, and M. Gerhards,
Structural characterization and lifetimes of triple-stranded helical coinage metal complexes: Synthesis, spectroscopy and quantum chemical calculations,
Chem. Eur. J. 26, 10743-10751 (2020) [PDF] (1.9 MB) [Supplemental Material] (4.3 MB).
A.-S. Hehn, D. Bumüller, W. Klopper, M. M. Kappes, and D. Schooss,
Structural phase transition of ruthenium cluster hydrides,
J. Phys. Chem. C 124, 14306-14315 (2020) [PDF] (3.9 MB) [Supplemental Material] (1.2 MB).
I. Fernandez-Corbaton, D. Beutel, C. Rockstuhl, A. Pausch, and W. Klopper,
Computation of electromagnetic properties of molecular ensembles,,
ChemPhysChem 21, 878-887 (2020) [PDF] (512 kB).
H. C. Gottschalk, A. Poblotzki, M. Fatima, D. A. Obenchain, et al.,
The first microsolvation step for furans: New experiments and benchmarking strategies,
J. Chem. Phys. 152, 164303 (2020) [PDF] (1.9 MB) [Supplemental Material] (1.6 MB).
M. Kodrycka, C. Holzer, W. Klopper, and K. Patkowski,
Explicitly correlated dispersion and exchange dispersion energies in symmetry-adapted perturbation theory,
J. Chem. Theory Comput. 15, 5965-5986 (2019) [PDF] (1.4 MB) [Supplemental Material] (460 kB).
J. M. Busch, D. M. Zink, P. Di Martino-Fumo, F. R. Rehak, P. Boden, S. Steiger, O. Fuhr, M. Nieger, W. Klopper, M. Gerhards, and S. Bräse,
Highly soluble fluorine containing Cu(I) AlkylPyrPhos TADF complexes,
Dalton Trans. 48, 15687-15698 (2019) [PDF] (3.2 MB) [Supplemental Material] (5.8 MB).
S. V. Kruppa, C. Groß, X. Gui, F. Bäppler, B. Kwasigroch, Y. Sun, R. Diller, W. Klopper, G. Niedner-Schatteburg, C. Riehn, and W. R. Thiel,
Photoinitiated charge transfer in a triangular silver(I) hydride complex and its oxophilicity,
Chem. Eur. J. 25, 11269-11284 (2019) [PDF] (2.4 MB) [Supplemental Material] (5.1 MB).
C. Holzer, A. M. Teale, F. Hampe, S. Stopkowicz, T. Helgaker, and W. Klopper,
GW quasiparticle energies of atoms in strong magnetic fields,
J. Chem. Phys. 150, 214112 (2019) [PDF] (1.1 MB) [Supplemental Material] (2 MB);
Erratum: J. Chem. Phys. 151, 069902 (2019) [PDF] (760 kB).
C. Holzer and W. Klopper,
Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations,
J. Chem. Phys. 150, 204116 (2019) [PDF] (910 kB).
S. Höfener, N. Schieschke, W. Klopper, and A. Köhn,
The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory,
J. Chem. Phys. 150, 184110 (2019) [PDF] (1 MB).
S. Wolf, D. Fenske, W. Klopper, and C. Feldmann,
[Pb{Mn(CO)₅}₃][AlCl₄]: a lead-manganese carbonyl with AlCl₄-linked PbMn₃ clusters,
Dalton Trans. 48, 4696-4701 (2019) [PDF] (1 MB).
C. Holzer, X. Gui, M. E. Harding, G. Kresse, T. Helgaker, and W. Klopper,
Bethe-Salpeter correlation energies of atoms and molecules,
J. Chem. Phys. 149, 144106 (2018) [PDF] (424 kB) [Supplemental Material] (200 kB).
C. Holzer and W. Klopper,
Communication: A Bethe-Salpeter/time-dependent density-functional-theory approach for excitation energies,
J. Chem. Phys. 149, 101101 (2018) [PDF] (412 kB) [Supplemental Material] (183 kB).
X. Gui, C. Holzer, and W. Klopper,
Accuracy assessment of GW starting points for calculating molecular excitation energies using the Bethe-Salpeter formalism,
J. Chem. Theory Comput. 14, 2127-2136 (2018) [PDF] (2.5 MB) [Supplemental Material] (930 kB).
J. Chmela, J.-F. Greisch, M. E. Harding, W. Klopper, M. M. Kappes, and D. Schooss,,
Vibronic coupling analysis of the ligand-centered phosphorescence of gas-phase Gd(III) and Lu(III) 9-oxophenalen-1-one complexes,
J. Phys. Chem. A 122, 2461-2467 (2018) [PDF] (1.1 MB) [Supplemental Material] (370 KB).
S. V. Kruppa, F. Bäppler, C. Holzer, W. Klopper, R. Diller, and C. Riehn,
Vibrational coherence controls molecular fragmentation: Ultrafast photodynamics of the [Ag₂Cl]⁺ scaffold,
J. Phys. Chem. Lett. 9, 804-810 (2018) [PDF] (0.9 MB) [Supplemental Material] (3.4 MB).
S. Wolf, W. Klopper, and C. Feldmann,
Ge₁₂{Fe(CO)₃}₈(μ-I)₄: a germanium-iron cluster with Ge₄, Ge₂ and Ge units,
Chem. Commun. 54, 1217-1220 (2018) [PDF] (2.0 MB) [Supplemental Material] (710 kB).
H. C. Gottschalk, A. Poblotzki, M. A. Suhm, M. M. Al-Mogren, et al.,
The furan microsolvation double blind challenge for quantum chemical methods: First steps,
J. Chem. Phys. 148, 014301 (2018) [PDF] (2.6 MB) [Supplemental Material] (4.7 MB).
D. Bernhard, C. Holzer, F. Dietrich, A. Stamm, W. Klopper, and M. Gerhards,
The structure of diphenyl ether–methanol in the electronically excited and ionic ground states: A combined IR/UV spectroscopic and theoretical study,
ChemPhysChem 18, 3634-3641 (2017) [PDF] (1.9 MB) [Supplemental Material] (17 MB).
P. A. Limacher and W. Klopper,
Computational study of the molecular structure and hydrogen bonding in the Hamilton wedge/cyanuric acid binding motif,
ChemPhysChem 18, 3352-3359 (2017) [PDF] (1.1 MB).
C. Holzer and W. Klopper,
Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe-Salpeter equation,
J. Chem. Phys. 147, 181101 (2017) [PDF] (490 kB);
Erratum: J. Chem. Phys. 148, 019901 (2018) [PDF] (330 kB).
C. Holzer and W. Klopper,
Quasi-relativistic two-component computations of intermolecular dispersion energies,
Mol. Phys. 115, 2775-2781 (2017) [PDF] (1.0 MB).
S. V. Kruppa, F. Bäppler, W. Klopper, S. P. Walg, W. R. Thiel, R. Diller, and C. Riehn,
Ultrafast excited-state relaxation of a binuclear Ag(I) phosphine complex in gas phase and solution,
Phys. Chem. Chem. Phys. 19, 22785-22800 (2017) [PDF] (8.2 MB) [Supplemental Material] (6.7 MB).
S. Höfener and W. Klopper,
Natural transition orbitals for the calculation of correlation and excitation energies,
Chem. Phys. Lett. 679, 52-59 (2017) [PDF] (460 kB).
J.-F. Greisch, J. Chmela, M. E. Harding, D. Wunderlich, B. Schäfer, M. Ruben, W. Klopper, D. Schooss, and M. M. Kappes,
Correlation of the structural information obtained for europium-chelate ensembles from gas-phase photoluminescence and ion-mobility spectroscopy with density-functional computations and ligand-field theory,
Phys. Chem. Chem. Phys. 19, 6105-6612 (2017) [PDF] (3.1 MB) [Supplemental Material] (2.5 MB).
K. Krause and W. Klopper,
Implementation of the Bethe-Salpeter equation in the TURBOMOLE program,
J. Comput. Chem. 38, 383-388 (2017) [PDF] (510 kB).
W. Feuerstein, S. Höfener, W. Klopper, I. Lamparth, N. Moszner, C. Barner-Kowollik, and A.-N. Unterreiner,
Photophysical properties of benzoylgermane and para-substituted derivatives: Substituent effects on electronic transitions,
ChemPhysChem 17, 3460-3469 (2016) [PDF] (1.7 MB) [Supplemental Material] (1.4 MB).
E. Deck, K. Reiter, W. Klopper, and F. Breher,
A dinuclear gold(I) bis(carbene) complex based on a ditopic cyclic (aryl)(amino)carbene framework,
Z. Anorg. Allg. Chem. 642, 1320-1328 (2016) [PDF] (2.6 MB) [Supplemental Material] (1.9 MB).
A.-S Hehn, C. Holzer, and W. Klopper,
Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems,
Chem. Phys. 479, 160-169 (2016) [PDF] (935 kB).
S. Maity, R. Knochenmuss, C. Holzer, G. Féraud, J. Frey, W. Klopper, and S. Leutwyler,
Accurate dissociation energies of two isomers of the 1-naphthol.cyclopropane complex,
J. Chem. Phys. 145, 164304 (2016) [PDF] (1.2 MB).
Y. Nosenko, C. Riehn, and W. Klopper,
UV fragmentation and ultrafast dynamics of trinuclear silver/1-methylthymine and silver/1-methyluracil metal-base pairs in an ion trap,
Chem. Phys. Lett. 659, 55-60 (2016) [PDF] (1.5 MB) [Supplemental Material] (2.6 MB).
K. Krause, M. Bauer, and W. Klopper,
Approaching phosphorescence lifetimes in solution: The two-component polarizable-embedding approximate coupled-cluster method,
J. Chem. Theory Comput. 12, 2853-2860 (2016) [PDF] (1.0 MB) [Supplemental Material] (170 kB).
T. Augenstein, F. Dorner, K. Reiter, D. Garnier, W. Klopper, and F. Breher
A boron-fluorinated tris(pyrazolyl)borate ligand (^FTp*) and its mono- and dinuclear copper complexes [Cu(^FTp*)₂] and [Cu₂(^FTp*)₂]: Synthesis, structures, and DFT calculations,
Chem. Eur. J. 22, 7935-7943 (2016) [PDF] (1.2 MB) [Supplemental Material] (1.7 MB).
J. A. Frey, C. Holzer, W. Klopper, and S. Leutwyler,
Experimental and theoretical determination of dissociation energies of dispersion-dominated aromatic molecular complexes,
Chem. Rev. 116, 5614-5641 (2016) [PDF] (3.3 MB).
J.-F. Greisch, J. Chmela, M. E. Harding, W. Klopper, M. M. Kappes, and D. Schooss,
Gas-phase photoluminescence characterization of stoichiometrically pure nonanuclear lanthanoid hydroxo complexes comprising europium or gadolinium,
Inorg. Chem. 55, 3316-3323 (2016) [PDF] (3.3 MB).
K. Krause and W. Klopper,
Communication: A simplified coupled-cluster Lagrangian for polarizable embedding,
J. Chem. Phys. 144, 041101 (2016) [PDF] (570 kB) [Supplemental Material] (670 kB).
J. Chmela, M. E. Harding, D. Matioszek, C. E. Anson, F. Breher, and W. Klopper,
Differential many-body cooperativity in electronic spectra of oligonuclear transition-metal complexes,
ChemPhysChem 17, 37-45 (2016) [PDF] (4.5 MB) [Supplemental Material] (830 kB).
A. Mavrandonakis, K. D. Vogiatzis, A. D. Boese, K. Fink, T. Heine, and W. Klopper,
Ab initio study of the adsorption of small molecules on metal–organic frameworks with oxo-centred trimetallic building units: The role of the undercoordinated metal ion,
Inorg. Chem. 54, 8251–8263 (2015) [PDF] (2.5 MB).
K. Krause, M. E. Harding, and W. Klopper,
Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods,
Mol. Phys. 113, 1952-1960 (2015) [PDF] (590 kB).
M. A. Trachsel, P. Ottiger, H.-M. Frey, C. Pfaffen, A. Bihlmeier, W. Klopper, and S. Leutwyler,
Modeling the histidine-phenylalanine interaction: The NH···π hydrogen bond of imidazole-benzene,
J. Phys. Chem. B 119, 7778-7790 (2015) [PDF] (2.5 MB).
M. Zimmer, F. Rupp, P. Singer, F. Walz, F. Breher, W. Klopper, R. Diller, and M. Gerhards,
Time-resolved IR spectroscopy of a trinuclear palladium complex in solution,
Phys. Chem. Chem. Phys. 17, 14138-14144 (2015) [PDF] (3.1 MB) [Supplemental Material] (1.6 MB).
A.-S. Hehn, D. P. Tew, and W. Klopper,
Explicitly correlated ring-coupled-cluster-doubles theory,
J. Chem. Phys. 142, 194106 (2015) [PDF] (1.2 MB).
A. Bihlmeier, J. Rotzler, M. Rickhaus, M. Mayor, and W. Klopper,
Activation enthalpies and entropies of the atropisomerization of substituted butyl-bridged biphenyls,
Phys. Chem. Chem. Phys. 17, 11165-11173 (2015) [PDF] (2.4 MB).
S. Wolf, K. Reiter, F. Weigend, W. Klopper, and C. Feldmann,
[(Pb₆I₈){Mn(CO)₅}₆]^2–: An octahedral (M₆X₈)-like cluster with inverted bonding,
Inorg. Chem. 54, 3989-3994 (2015) [PDF] (3.1 MB).
K. D. Vogiatzis, W. Klopper, and J. Friedrich,
Non-covalent interactions of CO₂ with functional groups of metal-organic frameworks from a CCSD(T) scheme applicable to large systems,
J. Chem. Theory Comput. 11, 1574-1584 (2015) [PDF] (3.8 MB).
M. Enders, C. J. Friedmann, P. N. Plessow, A. Bihlmeier, M. Nieger, W. Klopper, and S. Bräse,
Unprecedented pseudo-ortho and ortho metallation of [2.2]paracyclophanes – a methyl group matters,
Chem. Commun. 51, 4793-4795 (2015) [PDF] (2.3 MB).
K. Krause and W. Klopper,
Description of spin–orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory,
J. Chem. Phys. 142, 104109 (2015) [PDF] (1.8 MB).
J. Meyer, S. González-Gallardo, M. K. Armbruster, K. Fink, W. Klopper, and F. Breher,
Tris(3,5-dimethylpyrazolyl)methane-based heterobimetallic complexes that contain Zn- and Cd-transition-metal bonds: Synthesis, structures, and quantum chemical calculations,
Chem. Eur. J. 21, 2905-2914 (2015) [PDF] (1.0 MB).
H. S. Smalø, V. V. Rybkin, W. Klopper, T. Helgaker, and E. Uggerud,
Mechanochemistry: the effect of dynamics,
J. Phys. Chem. A. 118, 7683-7694 (2014) [PDF] (2.1 MB).
Z.-G Gu, J. Bürck, A. Bihlmeier, J. Liu, O. Shekhah, P. G. Weidler, C. Azucena, Z. Wang, S. Heissler, H. Gliemann, W. Klopper, A. S. Ulrich, and C. Wöll,
Oriented circular dichroism analysis of chiral surface-anchored metal-organic frameworks grown by liquid-phase epitaxy and upon loading with chiral guest compounds,
Chem. Eur. J. 20, 9879-9882 (2014) [PDF] (1.8 MB).
S. Ahnen, A.-S. Hehn, K. D. Vogiatzis, M. A. Trachsel, S. Leutwyler, and W. Klopper,
Accurate computations of the structures and binding energies of the imidazole...benzene and pyrrole...benzene complexes,
Chem. Phys. 441, 17-22 (2014) [PDF] (560 kB).
J.-F. Greisch, M. E. Harding, W. Klopper, M. M. Kappes, and D. Schooss,
Effect of proton substitution by alkali ions on the fluorescence emission of rhodamine B cations in the gas phase,
J. Phys. Chem. A 118, 3787-3794 (2014) [PDF] (2.0 MB).
J.-F. Greisch, M. E. Harding, B. Schäfer, M. Ruben, W. Klopper, M. M. Kappes, and D. Schooss,
Characterization of nonanuclear europium and gadolinium complexes by gas-phase luminescence spectroscopy,
J. Phys. Chem. Lett. 5, 1727-1731 (2014) [PDF] (1.8 MB).
Y. Schmitt, K. Chevalier, F. Rupp, M. Becherer, A. Grün, A. M. Rijs, F. Walz, F. Breher, R. Diller, M. Gerhards, and W. Klopper,
In-depth exploration of the photophysics of a trinuclear palladium complex,
Phys. Chem. Chem. Phys. 16, 8332-8338 (2014) [PDF] (2 MB).
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, et al.,
The Dalton quantum chemistry program system,
WIREs Comput. Mol. Sci. 4, 269-284 (2014) [PDF] (15,3 MB).
S. González-Gallardo, I. Kuzu, P. Oña-Burgos, T. Wolfer, C. Wang, K. W. Klinkhammer, W. Klopper, S. Bräse, and F. Breher,
Coinage metal complexes of tris(pyrazolyl)methanide-based redox-active metalloligands,
Organometallics 33, 941-951 (2014) [PDF] (1.8 MB).
F. Furche, R. Ahlrichs, C. Hättig, W. Klopper, M. Sierka, and F. Weigend,
Turbomole,
WIREs Comput. Mol. Sci. 4, 91-100 (2014) [PDF] (1.3 MB).
K. D. Vogiatzis, R. Haunschild, and W. Klopper,
Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory,
Theor. Chem. Acc. 133, 1446 (2014) [PDF] (600 kB).
J.-F. Greisch, M. E. Harding, B. Schäfer, M. Rotter, M. Ruben, W. Klopper, M. M. Kappes, and D. Schooss,
Substitutional photoluminescence modulation in adducts of a europium chelate with a range of alkali metal cations: A gas-phase study,
J. Phys. Chem. A 118, 94-102 (2014) [PDF] (2.3 MB).
K.-S. Masters, A. Bihlmeier, W. Klopper, and S. Bräse,
Tethering for selective synthesis of 2,2'-biphenols: The acetal method,
Chem. Eur. J. 19, 17827-17835 (2013) [PDF] (780 kB).
A. Giovannitti, S. M. Seifermann, A. Bihlmeier, T. Muller, F. Topic, K. Rissanen, M. Nieger, W. Klopper, and S. Bräse,
Single and multiple additions of dibenzoylmethane onto Buckminsterfullerene,
Eur. J. Org. Chem. 2013, 7907–7913 (2013) [PDF] (686 kB).
K. Krause and W. Klopper,
Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation,
J. Chem. Phys. 139, 191102 (2013) [PDF] (106 kB).
M. E. Harding and W. Klopper,
Systematic construction of complementary auxiliary basis sets from and for atomic natural orbitals,
Mol. Phys. 111, 2585-2593 (2013) [PDF] (432 kB).
K. D. Vogiatzis and W. Klopper,
Accurate non-covalent interactions with basis-set corrections from interference-corrected perturbation theory: Comparison with the S22B database,
Mol. Phys. 111, 2299-2305 (2013) [PDF] (408 kB).
R. Izsák, F. Neese, and W. Klopper,
Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space,
J. Chem. Phys. 139, 094111 (2013) [PDF] (304 kB).
S. Rackwitz, W. Klopper, V. Schünemann, and J. A. Wolny,
Quantification of intramolecular cooperativity in polynuclear spin crossover Fe(II) complexes by density functional theory calculations,
Phys. Chem. Chem. Phys. 15, 15450-15458 (2013) [PDF] (1,9 MB).
A. Hafner, A. Bihlmeier, M. Nieger, W. Klopper, and S. Bräse,
Ortho-perfluoroalkylation and ethoxycarbonyldifluoromethylation of aromatic triazenes,
J. Org. Chem. 78, 7938-7948 (2013) [PDF] (763 kB).
A. Yachmenev and W. Klopper,
A composite 'density fitting + numerical integration' approximation for electron repulsion integrals,
Mol. Phys. 111, 1129-1142 (2013) [PDF] (990 kB).
R. Haunschild, L. Cheng, D. Mukherjee, and W. Klopper,
Communication: Extension of a universal explicit electron correlation correction to general complete active spaces,
J. Chem. Phys. 138, 211101 (2013) [PDF] (1,2 MB).
J.-F. Greisch, M. E. Harding, M. Kordel, W. Klopper, M. M. Kappes, and D. Schooss,
Intrinsic fluorescence properties of rhodamine cations in gas-phase: triplet lifetimes and dispersed fluorescence spectra,
Phys. Chem. Chem. Phys. 15, 8162-8170 (2013) [PDF] (2.3 MB).
A.-S. Hehn and W. Klopper,
Communication: Explicitly-correlated second-order correction to the correlation energy in the random-phase approximation,
J. Chem. Phys. 138, 181104 (2013) [PDF] (103 kB).
M.-O. Winghart, J.-P. Yang, M. Kühn, A.-N. Unterreiner, T. J. A. Wolf, P. D. Dau, H.-T. Liu, D.-L. Huang, W. Klopper, L.-S. Wang, and M. M. Kappes,
Electron tunneling from electronically excited states of isolated bisdisulizole-derived trianion chromophores following UV absorption,
Phys. Chem. Chem. Phys. 15, 6726-6736 (2013) [PDF] (3.2 MB).
M. E. Harding and W. Klopper,
Benchmarking the lithium-thiophene complex,
ChemPhysChem 14, 708-715 (2013) [PDF] (390 kB).
D.M. Zink, M. Bächle, T. Baumann, M. Nieger, M. Kühn, C. Wang, W. Klopper, U. Monkowius, T. Hofbeck, H. Yersin, and S. Bräse,
Synthesis, structure, and characterization of dinuclear copper(I) halide complexes with N^P ligands featuring exciting photoluminescence properties,
Inorg. Chem. 52, 2292-2305 (2013) [PDF] (3.3 MB) [Supplemental Material] (2.6 MB).
J. Rotzler, H. Gsellinger, A. Bihlmeier, M. Gantenbein, D. Vonlanthen, D. Häussinger, W. Klopper, and M. Mayor,
Atropisomerization of di-para-substituted propyl-bridged biphenyl cyclophanes,
Org. Biomol. Chem. 11, 110-118 (2013) [PDF] (1.2 MB) [Supplemental Material] (2.5 MB).
E. Bourcet, L. Kaufmann, S. Arzt, A. Bihlmeier, W. Klopper, U. Schepers, and S. Bräse,
The plakotenins: biomimetic Diels-Alder reactions, total synthesis, structural investigations, and chemical biology,
Chem. Eur. J. 18, 15004-15020 (2012) [PDF] (1.2 MB).
C. Sarcher, A. Lühl, F. C. Falk, S. Lebedkin, M. Kühn, C. Wang, J. Paradies, M. M. Kappes, W. Klopper, and P. W. Roesky,
[2.2]Paracyclophanediyldiphosphane complexes of gold,
Eur. J. Inorg. Chem. 2012, 5033-5042 (2012) [PDF] (925 kB).
A. Glöß, M. P. Brändle, W. Klopper, and H. P. Lüthi,
The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: A benchmark study using a newly developed infrastructure for the processing of quantum chemical data,
Mol. Phys. 110, 2523-2534 (2012) [PDF] (528 kB).
S. Wolf, F. Winter, R. Pöttgen, N. Middendorf, W. Klopper, and C. Feldmann,
[{Fe(CO)₃}₄{SnI}₆I₄]^2-: The first bimetallic adamantane-like cluster,
Chem. Eur. J. 18, 13600-13604 (2012) [PDF] (1 MB) [Supplemental Material] (3 MB).
S. Wolf, F. Winter, R. Pöttgen, N. Middendorf, W. Klopper, and C. Feldmann,
[XIm][FeI(CO)₃(SnI₃)₂] (XIm: EMIm, EHIm, PMIm) containing a barbell-shaped FeSn₂-carbonyl complex,
Dalton Trans. 41, 10605-10611 (2012) [PDF] (2.1 MB).
N. Middendorf, S. Höfener, W. Klopper, and T. Helgaker,
Calculation of the two-electron Darwin term using explicitly correlated wave functions,
Chem. Phys. 401, 146-151 (2012) [PDF] (242 kB).
R. Haunschild and W. Klopper,
New accurate reference energies for the G2/97 test set,
J. Chem. Phys. 136, 164102 (2012) [PDF] (407 kB).
R. Haunschild, S. Mao, D. Mukherjee, and W. Klopper,
A universal explicit electron correlation correction applied to Mukherjee’s multi-reference perturbation theory,
Chem. Phys. Lett. 531, 247-251 (2012) [PDF] (653 kB).
R. Haunschild and W. Klopper,
Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory,
Theor. Chem. Acc. 131, 1112 (2012) [PDF] (108 kB).
A. Bihlmeier, E. Bourcet, S. Arzt, T. Muller, S. Bräse, and W. Klopper,
Structure revision of plakotenin based on the computational investigation of transition states and spectroscopic properties,
J. Am. Chem. Soc. 134, 2154-2160 (2012) [PDF] (1.3 MB).
C. Hättig, W. Klopper, A. Köhn, and D.P. Tew,
Explicitly correlated electrons in molecules,
Chem. Rev. 112, 4-74 (2012) [PDF] (9.0 MB).
K. D. Vogiatzis, W. Klopper, A. Mavrandonakis, and K. Fink,
Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites,
ChemPhysChem 12, 3307-3319 (2011) [PDF] (1.0 MB).
A. Baldes, W. Klopper, J. Šimunek, J. Noga, and F. Weigend,
Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure,
J. Comput. Chem. 32, 3129-3134 (2011) [PDF] (128 kB) [Supplemental Material] (112 kB).
S. H. Dürrstein, M. Olzmann, J. Aguilera-Iparraguirre, R. Barthel, and W. Klopper,
The phenyl + phenyl reaction as pathway to benzynes: An experimental and theoretical study,
Chem. Phys. Lett. 513, 20-26 (2011) [PDF] (472 kB).
D. M. Zink, T. Grab, T. Baumann, M. Nieger, E. C. Barnes, W. Klopper, and S. Bräse,
Experimental and theoretical study of novel luminescent di-, tri- and tetranuclear copper triazole complexes,

Organometallics 30, 3275-3283 (2011) [PDF] (1.5 MB).
R. A. Bachorz, F. A. Bischoff, A. Glöß, C. Hättig, S. Höfener, W. Klopper, and D. P. Tew,
The MP2-F12 method in the Turbomole program package,

J. Comput. Chem. 32, 2492-2513 (2011) [PDF] (358 kB).
W. Klopper, A. M. Teale, S. Coriani, T. B. Pedersen, and T. Helgaker,
Spin flipping in ring-coupled-cluster-doubles theory,

Chem. Phys. Lett. 510, 147-153 (2011) [PDF] (542 kB).
O. Hampe, T. Karpuschkin, M. Vonderach, P. Weis, Y. M. Yu, L. B. Gan, W. Klopper, and M. M. Kappes,
Heating a bowl of single-molecule-soup: structure and desorption energetics of water-encapsulated open-cage [60] fullerenoid anions in gas-phase,

Phys. Chem. Chem. Phys. 13, 9818-9823 (2011) [PDF] (1.1 MB).
M. Klipfel, C. Réthoré, T. Muller, S. Bräse, and W. Klopper,

Genetic algorithm density functional theory study of crown ether–dibenzylammonium [2]pseudorotaxanes,

Comput. Theor. Chem. 966, 186-193 (2011) [PDF] (695 kB).
D. Nied, P. Oña-Burgos, W. Klopper, and F. Breher,
Tuning the gap: Electronic properties and radical-type reactivities of heteronuclear [1.1.1]propellanes of heavier group 14 elements,
Organometalics 30, 1419-1428 (2011) [PDF] (1.4 MB).
C. Schenk, A. Kracke, K. Fink, A. Kubas, W. Klopper, M. Neumaier, H. Schnöckel, and A. Schnepf,
The formal combination of three singlet biradicaloid entities to a singlet hexaradicaloid metalloid Ge₁₄[Si(SiMe₃)₃]₅[Li(THF)₂]₃ cluster,
J. Am. Chem. Soc. 133, 2518-2524 (2011) [PDF] (3.2 MB).
K. D. Vogiatzis, E. C. Barnes, and W. Klopper,
Interference-corrected explicitly-correlated second-order perturbation theory,
Chem. Phys. Lett. 503, 157-161 (2011) [PDF] (181 kB).
A. D. Boese, G. Jansen, M. Torheyden, S. Höfener, and W. Klopper,
Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride,
Phys. Chem. Chem. Phys. 13, 1230-1238 (2011) [PDF] (866 kB).
Q. Y. Zhang, T. Pankewitz, S. M. Liu, W. Klopper, and L. B. Gan,
Switchable open-cage fullerene for water encapsulation,
Angew. Chem. 122, 10131-10134 (2010) [PDF] (317 kB);
Angew. Chem. Int. Ed. 49, 9935-9938 (2010) [PDF] (326 kB); Nature Research Highlight [PDF] (242 kB).
T. Pankewitz und W. Klopper,
Interaction of the alcohol molecules methanol and ethanol with single-walled carbon nanotubes – A computational study,
Chem. Phys. Lett. 498, 345-348 (2010) [PDF] (383 kB).
D. Nied, R. Köppe, W. Klopper, H. Schnöckel, and F. Breher,
Synthesis of a pentasilapropellane: Exploring the nature of a stretched silicon-silicon bond in a nonclassical molecule,
J. Am. Chem. Soc. 132, 10264-10265 (2010) [PDF] (333 kB); Nature Chemistry Research Highlight [PDF] (150 kB).
V. A. Soloshonok, T. Ono, H. Ueki, N. Vanthuyne, T. S. Balaban, J. Bürck, H. Fliegl, W. Klopper, J.-V. Naubron, T. T. T. Bui, A. F. Drake, and C. Roussel,
Ridge-tile-like chiral topology: Synthesis, resolution, and complete chiroptical characterization of enantiomers of edge-sharing binuclear square planar complexes of Ni(II) bearing achiral ligands,
J. Am. Chem. Soc. 132, 10477-10483 (2010) [PDF] (2,2 MB).
C. Pfaffen, H.-M. Frey, P. Ottinger, S. Leutwyler, R. A. Bachorz, and W. Klopper,
Large-amplitude vibrations of an N-H...p hydrogen bonded cis-amide–benzene complex,
Phys. Chem. Chem. Phys. 12, 8208-8218 (2010) [PDF] (1,3 MB).
W. Klopper, R. A. Bachorz, C. Hättig, and D. P. Tew,
Accurate computational thermochemistry from explicitly correlated coupled-cluster theory,
Theor. Chem. Acc. 126, 289-304 (2010) [PDF] (265 kB).
S. Höfener and W. Klopper,
Analytical nuclear gradients of the explicitly correlated Møller-Plesset second-order energy,
Mol. Phys. 108, 1783-1796 (2010) [PDF] (233 kB).
F. A. Bischoff, E. F. Valeev, W. Klopper, and C. L. Janssen,
Scalar relativistic explicitly correlated R12 methods,
J. Chem. Phys. 132, 214104 (2010) [PDF] (223 kB).
S. Höfener, C. Hättig, and W. Klopper,
Analytic calculation of ?rst-order molecular properties at the explicitly-correlated second-order Møller-Plesset level,
Z. Phys. Chem. 224, 695-708 (2010) [PDF] (521 kB).
J. Friedrich, D. P. Tew, W. Klopper, and M. Dolg,
Automated incremental scheme for explicitly correlated methods,
J. Chem. Phys. 132, 164114 (2010) [PDF] (186 kB).
D. P. Tew and W. Klopper,
Open-shell explicitly correlated F12 methods,
Mol. Phys. 108, 315-325 (2010) [PDF] (342 kB).
F. A. Bischoff and W. Klopper,
Second-order electron-correlation and self-consistent spin-orbit treatment of heavy molecules at the basis-set limit,
J. Chem. Phys. 132, 094108 (2010) [PDF] (193 kB).
W. Klopper, R. A. Bachorz, D. P. Tew, and C. Hättig,
Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne,
Phys. Rev. A. 81, 022503 (2010) [PDF] (87 kB) [Supplemental Material] (119 kB).
Y. Carissan and W. Klopper,
Hydrogen abstraction from biphenyl, acenaphthylene, naphthalene and phenanthrene by atomic hydrogen and methyl radical: DFT and G3(MP2)-RAD data,
J. Mol. Struct. (Theochem) 940, 115-118 (2010) [PDF] (243 kB).
I. S. K. Kerkines, I. D. Petsalakis, G. Theodorakopoulos, and W. Klopper,
Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods,
J. Chem. Phys. 131, 224315 (2009) [PDF] (397 kB).
W. Klopper, R. A. Bachorz, D. P. Tew, J. Aguilera-Iparraguirre, Y. Carissan, and C. Hättig,
Accurate coupled-cluster calculations of the reaction barrier heights of two CH₃ + CH₄ reactions,
J. Phys. Chem. A 113, 11679-11684 (2009) [PDF] (830 kB).
G. E. Kostakis, A. Mavrandonakis, G. Abbas, W. Klopper, D. Schooss, S. Lebedkin, Y. Lan, and A. K. Powell,
An in-depth study on hydrogen-bonded 3-D frameworks possessing hydrophobic layers and hydrophilic pillars,
CrystEngComm 11, 2480-2487 (2009) [PDF] (1.4 MB).
P. Henke, T. Pankewitz, W. Klopper, F. Breher, and H. Schnöckel,
Momentaufnahmen bei der Bildung einer AlAl-s-Bindung aus „AlR₂“-Einheiten. Experimentelle und quantenchemische Befunde,
Angew. Chem. 121, 8285-8290 (2009) [PDF] (472 kB).
Snapshots of the AlAl-s-bond formation starting from {AlR₂} units: Experimental and computational observations,
Angew. Chem. Int. Ed. 48, 8141-8145 (2009) [PDF] (470 kB).
T. Jung, R. Beckhaus, T. Klüner, S. Höfener, and W. Klopper,
Unexpected trimerization of pyrazine in the coordination sphere of low-valent titanocene fragments,
J. Chem. Theor. Comput. 5, 2044-2049 (2009) [PDF] (658 kB).
H. Fliegl, D. Sundholm, S. Taubert, J. Jusélius, and W. Klopper,
Magnetically induced current densities in aromatic, antiaromatic, homoaromatic, and nonaromatic hydrocarbons,
J. Phys. Chem. A 113, 8668-8676 (2009) [PDF] (2.8 MB).
F. Schramm, V. Meded, H. Fliegl, K. Fink, O. Fuhr, Z. Qu, W. Klopper, S. Finn, T. E. Keyes, and M. Ruben,
Expanding the coordination cage: A ruthenium(II)-polypyridine complex exhibiting extremely high quantum yields under ambient conditions,
Inorg. Chem. 48, 5677-5684 (2009) [PDF] (1,7 MB).
R. Abuhmaiera, Y. Lan, A. M. Ako, G. E. Kostakis, A. Mavrandonakis, W. Klopper, R. Clérac, C. E. Anson, and A. K. Powell,
One-dimensional Cu(II) coordination polymers: Tuning the structure by modulating the “carboxylate arm” lengths of polycarboxylate ligands,
CrystEngComm 11, 1089-1096 (2009) [PDF] (5.5 MB).
J. J. Lee, S. Höfener, W. Klopper, T. N. Wassermann, and M. A. Suhm,
Origin of the argon nanocoating shift in the OH stretching fundamental of n-propanol: A combined experimental and quantum chemical study,
J. Phys, Chem. C 113, 10929-10938 (2009) [PDF] (1.2 MB).
F. A. Bischoff, S. Wolfsegger, D. P. Tew, and W. Klopper,
Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods,
Mol. Phys. 107, 963-975 (2009) [PDF] (306 kB).
H. Fliegl, K. Fink, W. Klopper, C. E. Anson, A. K. Powell, and R. Clérac,
Ab initio study of the magnetic exchange coupling constants of a structural model [CaMn₃^IIIMn^II] of the oxygen evolving center in photosystem II,
Phys. Chem. Chem. Phys. 11, 3900-3909 (2009) [PDF] (837 kB).
D. Löffler, N. Bajales, M. Cudaj, P. Weis, S. Lebedkin, A. Bihlmeier, D. P. Tew, W. Klopper, A. Böttcher, and M. M. Kappes,
Non-IPR C₆₀ solids,
J. Chem. Phys. 130, 164705 (2009) [PDF] (1,0 MB).
P. Ottinger, C. Pfaffen, R. Leist, S. Leutwyler, R. A. Bachorz, and W. Klopper,
Strong N-H…p hydrogen bonding in amide-benzene interactions,
J. Phys. Chem. B 113, 2937-2943 (2009) [PDF] (471 kB).
N. González-García, W. Klopper, and M. Olzmann,
Thermochemistry of the HOSO₂ + O₂ association reaction and enthalpy of formation of HOSO₄: A quantum chemical study,
Chem. Phys. Lett. 470, 59-62 (2009) [PDF] (327 kB).
S. Höfener, D. P. Tew, W. Klopper, and T. Helgaker,
The geminal basis in explicitly-correlated wave functions,
Chem. Phys. 356, 25-30 (2009) [PDF] (160 kB).
W. Klopper, B. Ruscic, D. P. Tew, F. A. Bischoff, and S. Wolfsegger,
Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory,
Chem. Phys. 356, 14-24 (2009) [PDF] (263 kB).
D. Nied, W. Klopper, and F. Breher,
Pentagerma[1.1.1]propellane: A combined experimental and quantum chemical study on the nature of the interactions between the bridgehead atoms,
Angew. Chem. 121, 1439-1444 (2009) [PDF] (336 kB);
Angew. Chem. Int. Ed. 48, 1411-1416 (2009) [PDF] (366 kB).
A. Bihlmeier and W. Klopper,
Hydrides and dimers of C₅₈ fullerenes: Structures and stabilities,
Phys. Chem. Chem. Phys. 11, 1050-1059 (2009) [PDF] (1.4 MB).
K. D. Vogiatzis, A. Mavrandonakis, W. Klopper, and G. E. Froudakis,
Ab initio study of the interactions between CO₂ and N-containing organic heterocycles,
ChemPhysChem 10, 374-383 (2009) [PDF] (455 kB).
S. Taubert, D. Sundholm, J. Jusélius, W. Klopper, and H. Fliegl,
Calculation of magnetically induced currents in hydrocarbon nanorings,
J. Phys. Chem. A 112, 13584-13592 (2008) [PDF] (2,1 MB).
T. Helgaker, W. Klopper, and D. P. Tew,
Quantitative quantum chemistry,
Mol. Phys. 106, 2107-2143 (2008) [PDF] (729 kB).
T. Pankewitz, W. Klopper, P. Henke, and H. Schnöckel,
Isomeric Al₄R₄, Mg₂R₂ species and oligomerisation products: Investigation of Al-Al and Mg-Mg s-bonding,
Eur. J. Inorg. Chem. 2008, 4879-4890 (2008) [PDF] (877 kB).
T. Pankewitz and W. Klopper
Theoretical investigation of equilibrium and transition state structures, binding energies and barrier heights of water-encapsulated open-cage [59]fullerenone complexes,
Chem. Phys. Lett. 465, 48-52 (2008) [PDF] (465 kB).
W. Klopper, D. P. Tew, N. González-García, and M. Olzmann,
Heat of formation of the HOSO₂ radical from accurate quantum chemical calculations,
J. Chem. Phys. 129, 114308 (2008) [PDF] (145 kB).
A. Bihlmeier, D. P. Tew, and W. Klopper,
Low energy hydrogenation products of extended $p systems C n H 2x : A DFT search strategy, benchmarked against CCSD(T) and applied to C 60,$ $J. Chem. Phys. 129, 114303 (2008) [PDF] (275 kB).$
$F. A. Bischoff, S. Höfener, A. Glöß, and W. Klopper, Explicitly-correlated second-order perturbation theory calculations on molecules containing heavy main-group elements, Theor. Chem. Acc. 121, 11-19 (2008) [PDF] (728 kB).$
$R. A. Bachorz, W. Klopper, M. Gutowski, X. Li, and K. H. Bowen, Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies, J. Chem. Phys. 129, 054309 (2008) [PDF] (492 kB).$
$J. Aguilera-Iparraguirre, H. J. Curran, W. Klopper, and J. M. Simmie, Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane; Implications for C n H 2n+2 where n = 2 - 4, J. Phys. Chem. A 112, 7047-7054 (2008) [PDF] (1,1 MB).$
$A. Mavrandonakis and W. Klopper; First-principles study of single and multiple dihydrogen interaction with Li containing benzene molecules, J. Phys. Chem. C 112, 11580-11585 (2008) [PDF] (610 kB).$
$S. Höfener, F. A. Bischoff, A. Glöß, and W. Klopper, Slater-type geminals in explicitly-correlated perturbation theory: Application to n-alkanols and analysis of errors and basis-set requirements, Phys. Chem. Chem. Phys. 10, 3390-3399 (2008) [PDF] (320 kB).$
$R. A. Bachorz, F. A. Bischoff, S. Höfener, W. Klopper, P. Ottinger, R. Leist, J. A. Frey, and S. Leutwyler, Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions, Phys. Chem. Chem. Phys. 10, 2758-2766 (2008) [PDF] (960 kB).$
$T. Wedel, T. Gehring, J. Podlech, E. Kordel, A. Bihlmeier, and W. Klopper, Nucleophilic additions to alkylidene bis(sulfoxides) - stereoelectronic effects in vinyl sulfoxides, Chem. Eur. J. 14, 4631-4639 (2008) [PDF] (393 kB).$
$J. Aguilera-Iparraguirre, A. D. Boese, W. Klopper, and B. Ruscic, Accurate ab-initio computation of thermochemical data for C 3 H x (x = 0, ..., 4) species, Chem. Phys. 346, 56-58 (2008) [PDF] (700 kB).$
$M. K. Armbruster, F. Weigend, C. van Wüllen, and W. Klopper Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods, Phys. Chem. Chem. Phys. 10, 1748-1756 (2008) [PDF] (625 kB).$
$D. P. Tew, W. Klopper, and C. Hättig, A diagonal orbital-invariant explicitly-correlated coupled-cluster method, Chem. Phys. Lett. 452, 326-332 (2008) [PDF] (302 kB).$
$A. Mavrandonakis and W. Klopper, Comment on 'Kinetics and Mechanistic Model for Hydrogen Spillover on Bridged Metal-Organic Frameworks, J. Phys. Chem. C 2007 111, 3405', J. Phys. Chem. C 112, 3152-3154 (2008) [PDF] (248 kB).$
$T. Pankewitz and W. Klopper, Ab initio modeling of methanol interaction with single-walled carbon nanotubes, J. Phys. Chem. C 111, 18917 -18926 (2007) [PDF] (2.8 MB).$
$E. Kordel, C. Villani, and W. Klopper, Analytical nuclear gradients for the MP2-R12 method, Mol. Phys. 105, 2565-2576 (2007) [PDF] (194 kB).$
$E. Klontzas, A. Mavrandonakis, G. E. Froudakis, Y. Carissan, and W. Klopper, Molecular hydrogen interaction with the IRMOF-1: A multiscale theoretical study, J. Phys. Chem. C 111, 13635-13640 (2007) [PDF] (423 kB).$
$D. P. Tew, W. Klopper, M. Heckert, and J. Gauss, Basis set limit CCSD(T) harmonic vibrational frequencies, J. Phys. Chem. A 111, 11242-11248 (2007) [PDF] (206 kB).$
$A. D. Boese, J. M. L. Martin, and W. Klopper, Basis set limit coupled cluster study of H-bonded systems and assessment of more approximate methods, J. Phys. Chem. A 111, 11122-11133 (2007) [PDF] (344 kB).$
$D. P. Tew, W. Klopper, and F. R. Manby, The weak orthogonality functional in explicitly correlated pair theories, J. Chem. Phys. 127, 174105 (2007) [PDF] (207kB).$
$R. Leist, J. A. Frey, P. Ottiger, H.-M. Frey, S. Leutwyler, R. A. Bachorz, and W. Klopper, Nucleobase-fluorobenzene interactions: Hydrogen bonding wins over p -stacking, Angew. Chem. 119, 7593-7596 (2007) [PDF] (272 kB); Angew. Chem. Int. Ed. 46, 7449-7452 (2007) [PDF] (287 kB).$
$D. P. Tew, W. Klopper, C. Neiss, and C. Hättig, Quintuple- ? quality coupled-cluster correlation energies with triple-? basis sets, Phys. Chem. Chem. Phys. 9, 1921-1930 (2007) [PDF] (677 kB); Erratum: Phys. Chem. Chem. Phys. 10, 6325-6327 (2008) [PDF] (480 kB).$
$O. Hübner, K. Fink, and W. Klopper, The spin coupling in the diiron complex [Fe 2 (hpdta)(H 2 O) 3 Cl], Phys. Chem. Chem. Phys. 9, 1911-1920 (2007) [PDF] (680 kB).$
$D. P. Tew, W. Klopper, and T. Helgaker, Electron correlation: The many-body problem at the heart of chemistry, J. Comput. Chem. 28, 1307-1320 (2007) [PDF] (657 kB).$
$O. Hübner and W. Klopper, Interaction of dihydrogen with small and light molecules, J. Phys. Chem. A 111, 2426-2433 (2007) [PDF] (121 kB).$
$A. Hellweg, C. Hättig, S. Höfener, and W. Klopper, Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn, Theor. Chem. Acc. 117, 587-597 (2007) [PDF] (269 kB).$
$F. A. Bischoff, O. Hübner, W. Klopper, L. Schnelzer, B. Pilawa, M. Horvatic, and C. Berthier, Density-functional calculation of the quadrupole splitting in the 23 Na NMR spectrum of the ferric wheel Na@Fe 6 (tea) 6 + for various broken-symmetry states of the Heisenberg spin model, Eur. Phys. J. B 55, 229-235 (2007) [PDF] (263 kB).$
$R. A. Bachorz, W. Klopper, and M. Gutowski, Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion, J. Chem. Phys. 126, 085101 (2007) [PDF] (280 kB).$
$J. Aguilera-Iparraguirre and W. Klopper, Density functional theory study of the formation of naphthalene and phenanthrene from reactions of phenyl with vinyl- and phenylacetylene, J. Chem. Theor. Comp. 3, 139-145 (2007) [PDF] (127 kB).$
$M. K. Armbruster, W. Klopper, and F. Weigend, Basis-set extensions for two-component spin-orbit treatments of heavy elements, Phys. Chem. Chem. Phys. 8, 4862-4865 (2006) [PDF] (104 kB).$
$D. P. Tew and W. Klopper, A comparison of linear and nonlinear correlation factors for basis set limit Møller-Plesset second order binding energies and structures of He 2, Be 2 and Ne 2, J. Chem. Phys. 125, 094302 (2006) [PDF] (231 kB).$
$O. Hübner, M. Fichtner, and W. Klopper, Comment on 'A theoretical study of nanoporous organic molecules for hydrogen storage' [Microporous Mesoporous Mater. 89 (2006) 138], Micropor. Mesopor. Mater. 94, 371-372 (2006) [PDF] (137 kB).$
$C. Neiss, C. Hättig, and W. Klopper, Extensions of r 12 corrections to CC2-R12 for excited states, J. Chem. Phys. 125, 064111 (2006) [PDF] (135 kB).$
$H. Fliegl, A. Glöß, O. Welz, M. Olzmann, and W. Klopper, Accurate computational determination of the binding energy of the SO 3 -H 2 O complex, J. Chem. Phys. 125, 054312 (2006) [PDF] (153 kB).$
$Y. Carissan and W. Klopper, Growing graphene sheets from reactions with methyl radicals. A quantum chemical study, ChemPhysChem 7, 1770-1778 (2006) [PDF] (603 kB).$
$M. Heckert, M. Kállay, D. P. Tew, W. Klopper, and J. Gauss, Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory, J. Chem. Phys. 125, 044108 (2006) [PDF] (132 kB).$
$W. Klopper, F. R. Manby, S. Ten-no, and E. F. Valeev, R12 methods in explicitly correlated molecular electronic structure theory, Int. Rev. Phys. Chem. 25, 427-468 (2006) [PDF] (344 kB).$
$T. Helgaker, A. C. Hennum, and W. Klopper, A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory, J. Chem. Phys. 125, 024102 (2006) [PDF] (284 kB).$
$H. Fliegl, C. Hättig, and W. Klopper, Inclusion of the (T) triples correction into the linear-r 12 corrected coupled-cluster model CCSD(R12), Int. J. Quantum Chem. 106, 2306-2317 (2006) [PDF] (166 kB).$
$B. V. Unterreiner, Y. Carissan, and W. Klopper, Density functional study of methyl chemisorption on polycyclic aromatic hydrocarbons, ChemPhysChem 7, 1311-1321 (2006) [PDF] (631 kB).$
$H.-J. Himmel, O. Hübner, F. A. Bischoff, W. Klopper, and L. Manceron, Reactivity of titanium dimer and molecular nitrogen in rare gas matrices. Vibrational and electronic spectrum and structure of Ti 2 N 2, Phys. Chem. Chem. Phys. 8, 2000-2011 (2006) [PDF] (895 kB).$
$H.-J. Himmel, O. Hübner, W. Klopper, and L. Manceron, Spaltung der N 2 -Dreifachbindung durch Ti 2 : ein Weg zu molekularen Materialien für die N 2 -Aktivierung? Angew. Chem. 118, 2865-2868 (2006) [PDF] (169 kB). Cleavage of the N 2 triple bond by the Ti dimer: A route to molecular materials for dinitrogen activation? Angew. Chem. Int. Ed. 45, 2799-2802 (2006) [PDF] (167 kB).$
$C. E. Anson, W. Klopper, J.-S. Li, L. Ponikiewski, and A. Rothenberger, A close look at short C-CH 3 ...potassium contacts: Synthetic and theoretical investigations of [M 2 Co 2 (mu 3 -OtBu) 2 (mu 2 -OtBu) 4 (thf) n] (M = Na, K, Rb, thf = tetrahydrofuran), Chem. Eur. J. 12, 2032-2038 (2006) [PDF] (288 kB).$
$H. Fliegl, C. Hättig, and W. Klopper, Coupled-cluster response theory with linear-r 12 corrections: The CC2-R12 model for excitation energies, J. Chem. Phys. 124, 044112 (2006) [PDF] (158 kB).$
$A. Bihlmeier, C. C. M. Samson, and W. Klopper, DFT study of fullerene dimers, ChemPhysChem 6, 2625-2632 (2005) [PDF] (1058 kB).$
$S. Høst, P. Jørgensen, A. Köhn, F. Pawlowski, W. Klopper, and C. Hättig, Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3, J. Chem. Phys. 123, 094303 (2005) [PDF] (150 kB).$
$D. P. Tew and W. Klopper, New correlation factors for explicitly correlated electronic wave functions, J. Chem. Phys. 123, 074101 (2005) [PDF] (730 kB).$
$A. Böttcher, P. Weis, S.-S. Jester, D. Löffler, A. Bihlmeier, W. Klopper, and M. M. Kappes, Solid C 58 films, Phys. Chem. Chem. Phys. 7, 2816-2820 (2005) [PDF] (843 kB).$
$A. D. Boese, W. Klopper, and J. M. L. Martin, Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields, Int. J. Quantum Chem. 104, 830-845 (2005) [PDF] (209 kB).$
$C. Villani and W. Klopper, Explicitly correlated calculation of the second-order Møller-Plesset correlation energies of Zn 2+ and Zn, J. Phys. B 38, 2555-2567 (2005) [PDF] (148 kB).$
$E. Kordel, C. Villani, and W. Klopper, Analytic calculation of first-order molecular properties at the explicitly correlated second-order Møller-Plesset level: Basis-set limits for the molecular quadrupole moments of BH and HF, J. Chem. Phys. 122, 214306 (2005) [PDF] (92 kB).$
$R. Marquardt, K. Sagui, W. Klopper, and M. Quack, Global analytical potential energy surface for large amplitude nuclear motions in ammonia, J. Phys. Chem. B 109, 8439-8451 (2005) [PDF] (187 kB).$
$A. D. Boese, W. Klopper, and J. M. L. Martin, Anharmonic force fields and thermodynamic functions using density functional theory, Mol. Phys. 103, 863-876 (2005) [PDF] (169 kB).$
$H. Fliegl, W. Klopper, and C. Hättig, Coupled-cluster theory with simplified linear-r 12 terms: The CCSD(R12) model, J. Chem. Phys. 122, 084107 (2005) [PDF] (128 kB).$
$C. C. M. Samson and W. Klopper, Benchmarking ethylene and ethane: Second-order Møller-Plesset pair energies for localized molecular orbitals, Mol. Phys. 102, 2499-2510 (2004) [PDF] (173 kB).$
$T. Helgaker, T. A. Ruden, P. Jørgensen, J. Olsen, and W. Klopper, The a priori calculation of molecular properties to chemical accuracy, J. Phys. Org. Chem. 17, 913-933 (2004) [PDF] (515 kB).$
$O. Hübner, H.-J. Himmel, L. Manceron, and W. Klopper, Low-lying electronic states of the Ti 2 dimer: Electronic absorption spectroscopy in rare gas matrices in concert with quantum chemical calculations, J. Chem. Phys. 121, 7195-7206 (2004) [PDF] (241 kB).$
$S. Coriani, T. Helgaker, P. Jørgensen, and W. Klopper, A closed-shell coupled-cluster treatment of the Breit-Pauli first-order relativistic energy correction, J. Chem. Phys. 121, 6591-6598 (2004) [PDF] (84 kB).$
$W. Klopper, S. Coriani, T. Helgaker, and P. Jørgensen, First-order relativistic corrections to response properties: The hyperpolarizability of the Ne atom, J. Phys. B 37, 3753-3763 (2004) [PDF] (106 kB).$
$W. Klopper, A hybrid scheme for the resolution-of-the-identity approximation in second-order Møller-Plesset linear-r 12 perturbation theory, J. Chem. Phys. 120, 10890-10895 (2004) [PDF] (87 kB).$
$O. Hübner, A. Glöss, M. Fichtner, and W. Klopper, On the interaction of dihydrogen with aromatic systems, J. Phys. Chem. A 108, 3019-3023 (2004) [PDF] (69 kB).$
$M. Q. Slagt, G. Rodriguez, M. M. P. Grutters, R. J. M. Klein Gebbink, W. Klopper, L. W. Jenneskens, M. Lutz, A. L. Spek, and G. van Koten, Synthesis and properties of para-substituted NCN-pincer palladium and platinum complexes, Chem. Eur. J. 10, 1331-1344 (2004) [PDF] (412 kB).$
$H. P. Dijkstra, M. Q. Slagt, A. McDonald, C. A. Kruithof, R. Kreiter, A. M. Mills, M. Lutz, A. L. Spek, W. Klopper, G. P. M. van Klink, and G. van Koten, Para-functionalized NCN-pincer palladium(II) complexes: synthesis, catalysis, and DFT calculations, Eur. J. Inorg. Chem. 2003 830-838 (2003) [PDF] (183 kB).$
$H. J. A. Zweistra, C. C. M. Samson, and W. Klopper, Similarity transformed Hamiltonians by means of Gaussian-damped interelectronic distances, Collect. Czech. Chem. Commun. 68, 374-386 (2003) [PDF] (97 kB).$
$F. Pawlowski, A. Halkier, P. Jørgensen, K. L. Bak, T. Helgaker, and W. Klopper, Accuracy of spectroscopic parameters of diatomic molecules from ab initio calculations, J. Chem. Phys. 118, 2539-2549 (2003) [PDF] (104 kB).$
$W. Klopper and J. Noga, Accurate quantum-chemical prediction of enthalpies of formation of small molecules in the gas phase, ChemPhysChem 4, 32-48 (2003) [PDF] (544 kB).$
$C. C. M. Samson, W. Klopper, and T. Helgaker, Computation of two-electron Gaussian integrals for wave functions including the correlation factor r 12 exp(-gr 122), Comp. Phys. Commun. 149, 1-10 (2002) [PDF] (103 kB).$
$C. C. M. Samson and W. Klopper, Ab initio calculation of proton barrier and binding energy of the (H 2 O)OH - complex, J. Mol. Struct. (Theochem) 586, 201-208 (2002) [PDF] (121 kB).$
$W. Klopper and C. C. M. Samson, Explicitly correlated second-order Møller-Plesset methods with auxiliary basis sets, J. Chem. Phys. 116, 6397-6410 (2002) [PDF] (165 kB).$
$A. C. Hennum, T. Helgaker, and W. Klopper, Parity-violating interaction in H 2 O 2 calculated from density-functional theory, Chem. Phys. Lett. 354, 274-282 (2002) [PDF] (166 kB).$
$P. Wind, W. Klopper, and T. Helgaker, Second-order Møller-Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals, Theor. Chem. Acc. 107, 173-179 (2002) [PDF] (138 kB).$
$A. Auer, T. Helgaker, and W. Klopper, Basis-set completeness profiles in two dimensions, J. Comput. Chem. 23, 420-425 (2002) [PDF] (324 kB).$
$A. C. Hennum, A. Halkier, and W. Klopper, Theoretical study of electron correlation and relativistic effects on spectroscopic constants of hydrogen halides HX (X = F, Cl, Br, I), J. Mol. Struct. 599, 153-162 (2001) [PDF] (128 kB).$
$G. Tarczay, A. G. Császár, W. Klopper, and H. M. Quiney, Anatomy of relativistic energy corrections in light molecular systems, Mol. Phys. 99, 1769-1794 (2001) [PDF] (496 kB).$
$A. C. Hennum, W. Klopper, and T. Helgaker, Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models, J. Chem. Phys. 115, 7356-7363 (2001) [PDF] (106 kB).$
$P. Wind, T. Helgaker, and W. Klopper, Efficient evaluation of one-center three-electron Gaussian integrals, Theor. Chem. Acc. 106, 280-286 (2001) [PDF] (152 kB).$
$W. Klopper, C. C. M. Samson, G. Tarczay, and A. G. Császár, Equilibrium inversion barrier of NH 3 from extrapolated coupled-cluster pair energies, J. Comput. Chem. 22, 1306-1314 (2001) [PDF] (144 kB).$
$J. Noga, P. Valiron, and W. Klopper, The accuracy of atomization energies from explicitly correlated coupled-cluster calculations, J. Chem. Phys. 115, 2022-2032 (2001) [PDF] (106 kB); Errata: J. Chem. Phys. 115, 5690 (2001) [PDF] (12 kB); J. Chem. Phys. 117, 2989 (2002) [PDF] (16 kB).$
$W. Klopper, A critical note on extrapolated helium pair potentials, J. Chem. Phys. 115, 761-765 (2001) [PDF] (62 kB).$
$K. L. Bak, A. Halkier, P. Jørgensen, J. Olsen, T. Helgaker, and W. Klopper, Chemical accuracy from "Coulomb-hole" extrapolated molecular quantum-mechanical calculations, J. Mol. Struct. 567-568, 375-384 (2001) [PDF] (309 kB).$
$W. Klopper, Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques, Mol. Phys. 99, 481-507 (2001) [PDF] (387 kB).$
$W. Klopper, J. H. van Lenthe, and A. C. Hennum, An improved ab initio relativistic zeroth-order regular approximation correct to order 1/c 2, J. Chem. Phys. 113, 9957-9965 (2000) [PDF] (103 kB).$
$M. Jaszunski, W. Klopper, and J. Noga, Explicitly correlated coupled cluster R12 calculations of the dipole polarizability of He 2, J. Chem. Phys. 113, 71-72 (2000) [PDF] (27 kB).$
$K. L. Bak, P. Jørgensen, J. Olsen, T. Helgaker, and W. Klopper, Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations, J. Chem. Phys. 112, 9229-9242 (2000) [PDF] (154 kB).$
$G. Tarczay, A. G. Császár, M. L. Leininger, and W. Klopper, The barrier to linearity of hydrogen sulphide, Chem. Phys. Lett. 322, 119-128 (2000) [PDF] (172 kB).$
$A. Auer, T. Helgaker, and W. Klopper, Accurate molecular geometries of the protonated water dimer, Phys. Chem. Chem. Phys. 2, 2235-2238 (2000) [PDF] (105 kB).$
$W. Klopper, J. G. C. M. van Duijneveldt-van de Rijdt, and F. B. van Duijneveldt, Computational determination of equilibrium geometry and dissociation energy of the water dimer, Phys. Chem. Chem. Phys. 2, 2227-2234 (2000) [PDF] (146 kB).$
$A. Halkier, T. Helgaker, W. Klopper, and J. Olsen, Basis-set convergence of the two-electron Darwin term, Chem. Phys. Lett. 319, 287-295 (2000) [PDF] (118 kB).$
$K. Aarset, A. G. Császár, E. L. Sibert III, W. D. Allen, H. F. Schaefer III, W. Klopper, and J. Noga, Anharmonic force field, vibrational frequencies, and barrier to inversion of SiH 3 -, J. Chem. Phys. 112, 4053-4063 (2000) [PDF] (120 kB).$
$O. L. Polyansky, R. Prosmiti, W. Klopper, and J. Tennyson, An accurate, global, ab initio potential energy surface for the H 3 + molecule, Mol. Phys. 98, 261-273 (2000) [PDF] (231 kB).$
$T. Helgaker and W. Klopper, Perspective on "Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium" Hylleraas EA (1929) Z Phys 54:347-366, Theor. Chem. Acc. 103, 180-181 (2000) [PDF] (58 kB).$
$A. Halkier, W. Klopper, T. Helgaker, P. Jørgensen, and P. R. Taylor, Basis-set convergence of the interaction energy of hydrogen-bonded complexes, J. Chem. Phys. 111, 9157-9167 (1999) [PDF] (129 kB).$
$A. Halkier, W. Klopper, T. Helgaker, and P. Jørgensen, Basis-set convergence of the molecular electric dipole moment, J. Chem. Phys. 111, 4424-4430 (1999) [PDF] (70 kB).$
$S. Tsuzuki, W. Klopper, and H. P. Lüthi, High-level ab initio computations of structures and relative energies of two isomers of the CO 2 trimer, J. Chem. Phys. 111, 3846-3854 (1999) [PDF] (285 kB).$
$A. Halkier, T. Helgaker, W. Klopper, P. Jørgensen, and A. G. Császár, Comment on "Geometry Optimization with an Infinite Basis Set" [J. Phys. Chem. A 103 (1999) 651 ] and "Basis-set extrapolation" [Chem. Phys. Lett. 294 (1998) 45], Chem. Phys. Lett. 310, 385-389 (1999) [PDF] (318 kB).$
$W. Klopper, K. L. Bak, P. Jørgensen, J. Olsen, and T. Helgaker, Highly accurate calculations of molecular electronic structure, J. Phys. B 32, R103-R130 (1999) [PDF] (460 kB).$
$G. Tarczay, A. G. Császár, W. Klopper, V. Szalay, W. D. Allen, and H. F. Schaefer III, The barrier to linearity of water, J. Chem. Phys. 110, 11971-11981 (1999) [PDF] (176 kB).$
$A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, and J. Olsen, Basis-set convergence of the energy in molecular Hartree-Fock calculations, Chem. Phys. Lett. 302, 437-446 (1999) [PDF] (98 kB).$
$V. Bakken, T. Helgaker, W. Klopper, and K. Ruud, The calculation of molecular geometrical properties in the Hellmann-Feynman approximation, Mol. Phys. 96, 653-671 (1999) [PDF] (879 kB).$
$W. Klopper and H. P. Lüthi, The MP2-limit correction applied to coupled cluster calculations of the electronic binding energies of the hydrogen fluoride and water dimers, Mol. Phys. 96, 559-570 (1999) [PDF] (508 kB).$
W. Klopper, W. Kutzelnigg, H. Müller, J. Noga, and S. Vogtner,
Extremal electron pairs - Application to electron correlation, especially the R12 method,
Top. Curr. Chem. 203, 21-42 (1999) [PDF] (192 kB).
$W. Klopper and T. Helgaker, Extrapolation to the limit of a complete basis set for electronic structure calculations on the N 2 molecule, Theor. Chem. Acc. 99, 265-271 (1998) [PDF] (167 kB).$
$W. Klopper, M. Quack, and M. A. Suhm, Explicitly correlated coupled cluster calculations of the electronic dissociation energies and barriers to concerted hydrogen exchange of (HF) n oligomers (n=2-5), Mol. Phys. 94, 105-119 (1998) [PDF] (319 kB).$
$W. Klopper, M. Quack, and M. A. Suhm, HF dimer: Empirically refined analytical potential energy and dipole hypersurfaces from ab initio calculations, J. Chem. Phys. 108, 10096-10115 (1998) [PDF] (733 kB).$
$A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Basis-set convergence in correlated calculations on Ne, N 2, and H 2 O, Chem. Phys. Lett. 286, 243-252 (1998) [PDF] (203 kB).$
$W. Klopper, J. Noga, H. Koch, and T. Helgaker, Multiple basis sets in calculations of triples corrections in coupled-cluster theory, Theor. Chem. Acc. 97, 164-176 (1997) [PDF] (473 kB).$
$T. Helgaker, W. Klopper, H. Koch, and J. Noga, Basis-set convergence of correlated calculations on water, J. Chem. Phys. 106, 9639-9646 (1997) [PDF] (131 kB).$
$D. Tunega, J. Noga, and W. Klopper, Basis set limit value for the static dipole polarizability of beryllium, Chem. Phys. Lett. 269, 435-440 (1997) [PDF] (372 kB).$
$H. Müller, W. Kutzelnigg, J. Noga, and W. Klopper, CH 5 + : The story goes on. An explicitly correlated coupled-cluster study, J. Chem. Phys. 106, 1863-1869 (1997) [PDF] (150 kB).$
$W. Klopper, Simple recipe for implementing computation of first-order relativistic corrections to electron correlation energies in framework of direct perturbation theory, J. Comput. Chem. 18, 20-27 (1997) [PDF] (156 kB).$
$W. Klopper, Integrated integral evaluation, J. Mol. Struct. (Theochem) 388, 175-185 (1996) [PDF] (551 kB).$
$W. Klopper and H. P. Lüthi, Towards the accurate computation of properties of transition metal compounds: The binding energy of ferrocene, Chem. Phys. Lett. 262, 546-552 (1996) [PDF] (394 kB).$
$G. Vacek, W. Klopper, and H. P. Lüthi, An eclipsed C sp 3 -CH 3 bond? An ab initio investigation of an atypical rotation barrier, Mol. Phys. 89, 315-329 (1996) [PDF] (206 kB).$
$W. Klopper, M. Quack, and M. A. Suhm, A new ab initio based six-dimensional semiempirical pair interaction potential for HF, Chem. Phys. Lett. 261, 35-44 (1996) [PDF] (655 kB).$
$H. M. Sulzbach, H. F. Schaefer III, W. Klopper, and H. P. Lüthi, Exploring the boundary between aromatic and olefinic character: Bad news for second-order perturbation theory and density functional schemes, J. Am. Chem. Soc. 118, 3519-3520 (1996) [PDF] (61 kB).$
$W. Klopper and J. Noga, An explicitly correlated coupled cluster calculation of the helium-helium interatomic potential, J. Chem. Phys. 103, 6127-6132 (1995) [PDF] (110 kB).$
$M. Schütz, W. Klopper, H. P. Lüthi, and S. Leutwyler, Low-lying stationary points and torsional interconversions of cyclic (H 2 O) 4 : An ab initio study, J. Chem. Phys. 103, 6114-6126 (1995) [PDF] (306 kB).$
$W. Klopper, M. Schütz, H. P. Lüthi, and S. Leutwyler, An ab initio derived torsional potential energy surface for (H 2 O) 3 . II. Benchmark studies and interaction energies, J. Chem. Phys. 103, 1085-1098 (1995) [PDF] (357 kB).$
$T. Bürgi, S. Graf, S. Leutwyler, and W. Klopper, An ab initio derived torsional potential energy surface for (H 2 O) 3 . I. Analytical representation and stationary points, J. Chem. Phys. 103, 1077-1084 (1995) [PDF] (360 kB).$
$J. Noga, D. Tunega, W. Klopper, and W. Kutzelnigg, The performance of the explicitly correlated coupled cluster method. I. The four-electron systems Be, Li -, and LiH, J. Chem. Phys. 103, 309-320 (1995) [PDF] (223 kB).$
$W. Klopper and M. Schütz, Two-dimensional model treatment of torsional motions in the water trimer, Chem. Phys. Lett. 237, 536-544 (1995) [PDF] (510 kB).$
$W. Klopper, Limiting values for Møller-Plesset second-order correlation energies of polyatomic systems: A benchmark study on Ne, HF, H 2 O, N 2, and He..He, J. Chem. Phys. 102, 6168-6179 (1995) [PDF] (220 kB).$
$W. Klopper and M. Schütz, Ab initio calculations of the binding energies of small (H 2 O) n clusters (n=1-4), Ber. Bunsenges. Phys. Chem. 99, 469-473 (1995) [PDF] (897 kB).$
$W. Klopper, H. P. Lüthi, T. Brupbacher, and A. Bauder, Ab initio computations close to the one-particle basis set limit on the weakly bound van der Waals complexes benzene-neon and benzene-argon, J. Chem. Phys. 101, 9747-9754 (1994) [PDF] (1148 kB).$
$R. Röhse, W. Kutzelnigg, R. Jaquet, and W. Klopper, Potential energy surface of the H 3 + ground state in the neighborhood of the minimum with microhartree accuracy and vibrational frequencies derived from it, J. Chem. Phys. 101, 2231-2243 (1994) [PDF] (1557 kB).$
$R. Röhse, W. Klopper, and W. Kutzelnigg, Configuration interaction calculations with terms linear in the interelectronic coordinate for the ground state of H 3 + . A benchmark study, J. Chem. Phys. 99, 8830-8839 (1993) [PDF] (1300 kB).$
$W. Klopper and J. Almlöf, Towards the one-particle basis set limit of second-order correlation energies: MP2-R12 calculations on small Be n and Mg n clusters (n=1-4), J. Chem. Phys. 99, 5167-5177 (1993) [PDF] (1438 kB).$
$W. Klopper and R. Röhse, Computation of some new two-electron Gaussian integrals, Theor. Chim. Acta 83, 441-453 (1992) [PDF] (772kB).$
$J. Noga, W. Kutzelnigg, and W. Klopper, CC-R12, a correlation cusp corrected coupled cluster method with a pilot application to the Be 2 potential curve, Chem. Phys. Lett. 199, 497-504 (1992) [PDF] (674 kB).$
$W. Klopper, Orbital-invariant formulation of the MP2-R12 method, Chem. Phys. Lett. 186, 583-585 (1991) [PDF] (267 kB).$
$W. Klopper, R. Röhse, and W. Kutzelnigg, CID and CEPA calculations with linear r 12 terms, Chem. Phys. Lett. 178, 455-461 (1991) [PDF] (536 kB).$
$W. Klopper and W. Kutzelnigg, Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second-order Møller-Plesset (MP2-R12) calculations on molecules of first-row atoms, J. Chem. Phys. 94, 2020-2030 (1991) [PDF] (1294 kB).$
$V. Termath, W. Klopper, and W. Kutzelnigg, Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. II. Second-order Møller-Plesset (MP2-R12) calculations on closed-shell atoms, J. Chem. Phys. 94, 2002-2019 (1991) [PDF] (1947 kB).$
$W. Kutzelnigg and W. Klopper, Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory, J. Chem. Phys. 94, 1985-2001 (1991) [PDF] (1743 kB).$
$W. Klopper and W. Kutzelnigg, MP2-R12 calculations on the relative stability of carbocations, J. Phys. Chem. 94, 5625-5630 (1990) [PDF] (774 kB).$
$W. Klopper and W. Kutzelnigg, Møller-Plesset calculations taking care of the correlation cusp, Chem. Phys. Lett. 134, 17-22 (1987) [PDF] (383 kB).$
$W. Klopper and W. Kutzelnigg, Gaussian basis sets and the nuclear cusp problem, J. Mol. Struct. (Theochem) 135, 339-356 (1986) [PDF] (965 kB).$

Beiträge zu Büchern und andere Veröffentlichungen

S. V. Kruppa, F. Bäppler, C. Holzer, F. Dietrich, R. Diller, W. Klopper, and C. Riehn,,
Excited state vibrational coherence in a binuclear metal adduct: wave packet phase dependent molecular fragmentation under variation of ligand size,
EPJ Web Conferences 205, 0919-4701 (2019) [PDF] (1.4 MB).
D. P. Tew, W. Klopper, R. A. Bachorz, and C. Hättig,
Ab initio theory for accurate spectroscopic constants and molecular properties.
In: Handbook of High-Resolution Spectroscopies, M. Quack and F. Merkt (Eds.), John Wiley & Sons, Chichester, pp. 363-388 (2011) [ISBN: 978-0470066539] [PDF] (341 kB).
D. P. Tew, C. Hättig, R. A. Bachorz, and W. Klopper,
Explicitly correlated coupled-cluster theory.
In: Recent Progress in Coupled Cluster Methods: Theory and Applications, P. Cársky, J. Paldus, and J. Pittner (Eds.), Springer Science+Business Media B.V., 2010, pp. 535-572 [ISBN: 978-90-481-2884-6] [PDF] (761 kB).
J. Aguilera-Iparraguirre, H. J. Curran, W. Klopper, and J. M. Simmie,
Calculation of reaction rates for hydrogen abstraction by the hydroperoxyl radical from C1 through C4 hydrocarbons,
Proceedings of the European Combustion Meeting 2007, Chania, Crete, 11-13 April 2007 [PDF] (865 kB).
C.C.M Samson and W.Klopper
Explicitly correlated basis functions for large molecules.
In: Recent Advances in Electron Correlation Methodology, A. K. Wilson and K. A. Peterson (Eds.), ACS Symposium Series 958, American Chemical Society, Washington, DC, 2007, pp. 1-12 [ISBN: 978-0-8412-3843-5] [PDF] (809 kB).
S. Höfener and W. Klopper,
Spin-unrestricted second-order Møller-Plesset correlation energies of the atoms He through Kr.
In: Explicitly Correlated Wavefunctions, E. A. G. Armour, J. Franz, and J. Tennyson (Eds.), Collaborative Computational Project on Continuum States of Atoms and Molecules (CCP2), Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, United Kingdom, 2006, pp. 52-59 [ISBN: 0-9545289-4-8].
T. Helgaker, P. Jørgensen, J. Olsen, and W. Klopper,
Wave function-based quantum chemistry.
In: Computational Medicinal Chemistry for Drug Discovery, P. Bultinck, H. De Winter, W. Langenaeker, and J. P. Tollenaere, (Eds.), Marcel Dekker, Inc., New York, 2004, pp. 57-88 [ISBN: 0-8247-4774-7].
W. Klopper and J. Noga,
Linear r₁₂ terms in coupled-cluster theory.
In: Explicitly Correlated Functions in Chemistry and Physics - Theory and Applications, J. Rychlewski (Ed.), Kluwer Academic Publischers, Dordrecht, 2003, pp. 149-183 [ISBN: 1-4020-1674-4].
W. Klopper,
The explicitly correlated coupled-cluster models CC2-R12 and CCSD(R12).
In: High Accuracy Potentials for Quantum Dynamics, A. Miani, J. Tennyson, T. van Mourik (Eds.), Collaborative Computational Project on Molecular Quantum Dynamics (CCP6), Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, United Kingdom, 2003, pp. 8-13 [ISBN: 0-9545289-0-5].
W. Klopper and C. C. M. Samson,
Accurate intermolecular potentials from explicitly correlated electronic wavefunctions.
In: Wide-Amplitude Rovibrational Bound States in Polyatomic Molecules, I. N. Kozin, M. M. Law, and J. N. L. Connors (Eds.), Collaborative Computational Project on Molecular Quantum Dynamics (CCP6), Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, United Kingdom, 2002, pp. 30-37 [ISBN: 0-9522736-8-3].
T. Helgaker, W. Klopper, A. Halkier, K. L. Bak, P. Jørgensen, and J. Olsen,
Highly accurate ab initio computation of thermochemical data.
In: Understanding Chemical Reactivity, Vol. 22, Quantum-Mechanical Prediction of Thermochemical Data, J. Cioslowski (Ed.), Kluwer, Dordrecht, 2001, pp. 1-30 [ISBN: 0-7923-7077-5].
W. Klopper,
R12 methods, Gaussian geminals.
In: Modern Methods and Algorithms of Quantum Chemistry, Proceedings Winterschool 21-25 February 2000, Second Edition, NIC Series, Vol. 3, J. Grotendorst (Ed.), Forschungszentrum Jülich, Germany, 2000, pp. 181-229 [ISBN: 3-00-005834-6] [PDF] (696 kB).
W. Klopper,
r₁₂-Dependent wavefunctions.
In: The Encyclopedia of Computational Chemistry, P. von Ragué Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Eds.), John Wiley & Sons, Chichester, 1998, pp. 2351-2375 [ISBN: 0-471-96588-X].
W. Klopper,
Trends: Theoretische Chemie, Basissätze für quantenchemische Rechnungen,
Nachr. Chem. Tech. Lab. 46, 196-198 (1998).
W. Klopper,
r₁₂-Dependent wave functions,
Habilitationsschrift, Eidgenössische Technische Hochschule Zürich, 1997 [GZipped PS] (409 kB).
J. Noga, W. Klopper, and W. Kutzelnigg,

CC-R12: An explicitly correlated coupled-cluster theory.

In: Recent Advances in Coupled-Cluster Methods, R. J. Bartlett (Ed.), Recent Advances in Computational Chemistry, Vol. 3, World Scientific, Singapore, 1997, pp. 1-48 [ISBN: 9810231121].
H. P. Lüthi, G. Vacek, A. Hilger, and W. Klopper,
Practical exercises in ab initio quantum chemistry - The world wide web as a teaching environment.
In: Computational Chemistry: Reviews of Current Trends, Vol. 2, J. Leszczynski (Ed.), World Scientific, Singapore, 1997, pp. 251-281 [ISBN: 981-02-2843-0].
W. Klopper and H. P. Lüthi,
Feature Project: Towards the accurate ab initio computation of properties of transition metal complexes,
Annual Report [C⁴] 1995/1996, Eidgenössische Technische Hochschule Zürich, 1996, pp. 7-14.
W. Kutzelnigg, R. Franke, E. Ottschofski, and W. Klopper,
Relativistic Hartree-Fock based on direct perturbation theory.
In: New Challenges in Computational Quantum Chemistry, R. Broer, P. J. C. Aerts, and P. S. Bagus (Eds.), University of Groningen, 1994, pp. 112-133 [ISBN: 90-367-0428-6].
W. Klopper,
Towards the basis set limit in ab initio computations of the dipole polarizability of the beryllium atom,
C⁴ Bulletin, No. 7, Eidgenössische Technische Hochschule Zürich, 1993, pp. 14-17.
W. Kutzelnigg and W. Klopper,
Møller-Plesset calculations with explicitly correlated wave functions.
In: Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules, M. Defranceschi and J. Delhalle (Eds.), Kluwer, Dordrecht, 1989, pp. 289-293 [ISBN: 0-7923-0170-6].
W. Klopper and W. Kutzelnigg,
Wave functions that take care of the correlation cusp.
In: Quantum Chemistry - Basis Aspects, Actual Trends, R. Carbó (Ed.), Elsevier, Amsterdam, 1989, pp. 45-57 [ISBN: 0-444-87494-1].
W. Klopper,
Møller-Plesset Störungstheorie mit linearen r₁₂-Termen,
Dissertation, Ruhr-Universität Bochum, 1989.
W. Kutzelnigg, M. Schindler, W. Klopper, S. Koch, U. Meier, and H. Wallmeier,
Experiences with the CYBER 205 for quantum chemical calculations,
Lecture Notes in Chemistry 44, 55-74 (1986).