Search Results - "KLOPPER, WIM"

Implementation of the Bethe−Salpeter equation in the TURBOMOLE program by Krause, Katharina, Klopper, Wim

“…A software update solving the Bethe−Salpeter equation (BSE) is reported for the ESCF module of the TURBOMOLE program for the theoretical description of…”
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Turbomole by Furche, Filipp, Ahlrichs, Reinhart, Hättig, Christof, Klopper, Wim, Sierka, Marek, Weigend, Florian

“…Turbomole is a highly optimized software package for large‐scale quantum chemical simulations of molecules, clusters, and periodic solids. Turbomole uses…”
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Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn by Hellweg, Arnim, Hättig, Christof, Höfener, Sebastian, Klopper, Wim

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Synthesis of New Donor‐Substituted Biphenyls: Pre‐ligands for Highly Luminescent (C^C^D) Gold(III) Pincer Complexes by Feuerstein, Wolfram, Holzer, Christof, Gui, Xin, Neumeier, Lilly, Klopper, Wim, Breher, Frank

“…We herein report on new synthetic strategies for the preparation of pyridine and imidazole substituted 2,2’‐dihalo biphenyls. These structures are pre‐ligands…”
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Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes by Frey, Jann A, Holzer, Christof, Klopper, Wim, Leutwyler, Samuel

“…The dissociation energy (D 0) of an isolated and cold molecular complex in the gas-phase is a fundamental measure of the strength of the intermolecular…”
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The GW/BSE Method in Magnetic Fields by Holzer, Christof, Pausch, Ansgar, Klopper, Wim

“…The approximation and the Bethe-Salpeter equation have been implemented into the Turbomole program package for computations of molecular systems in a strong,…”
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Magnetically Induced Current Densities in Aromatic, Antiaromatic, Homoaromatic, and Nonaromatic Hydrocarbons by Fliegl, Heike, Sundholm, Dage, Taubert, Stefan, Jusélius, Jonas, Klopper, Wim

“…The magnetically induced current densities for ring-shaped hydrocarbons are studied at the density functional theory (DFT) and second-order Møller−Plesset…”
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ortho-Perfluoroalkylation and Ethoxycarbonyldifluoromethylation of Aromatic Triazenes by Hafner, Andreas, Bihlmeier, Angela, Nieger, Martin, Klopper, Wim, Bräse, Stefan

“…A robust protocol for perfluoroalkylation and ethoxycarbonyldifluoromethylation of functionalized aromatic triazenes is described. Using silver(I)-fluoride and…”
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Bright Luminescence in Three Phases—A Combined Synthetic, Spectroscopic and Theoretical Approach by Dahlen, Milena, Hollesen, Eike H., Kehry, Max, Gamer, Michael T., Lebedkin, Sergei, Schooss, Detlef, Kappes, Manfred M., Klopper, Wim, Roesky, Peter W.

“…Combining phase‐dependent photoluminescence (PL) measurements and quantum chemical calculations is a powerful approach to help understand the influence of the…”
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Ab initio Study of the Interactions between CO2 and N-Containing Organic Heterocycles by Vogiatzis, Konstantinos D., Mavrandonakis, Andreas, Klopper, Wim, Froudakis, George E.

“…In the garden of dispersion: High‐accuracy ab initio calculations are performed to determine the nature of the interactions and the most favorable geometries…”
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Switchable Open-Cage Fullerene for Water Encapsulation by Zhang, Qianyan, Pankewitz, Tobias, Liu, Shuming, Klopper, Wim, Gan, Liangbing

“…A molecular container for a single water molecule was obtained by chemical transformation of a [60]fullerene cage. A phosphate moiety acts as an effective…”
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Snapshots of the AlAl σ-Bond Formation Starting from {AlR2} Units: Experimental and Computational Observations by Henke, Patrick, Pankewitz, Tobias, Klopper, Wim, Breher, Frank, Schnöckel, Hansgeorg

“…The approach of two atoms with an unpaired electron each results in the formation of a σ bond. Snapshots of the primary step with a large atom‐to‐atom distance…”
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R12 methods in explicitly correlated molecular electronic structure theory by Klopper, Wim, Manby, Frederick R., Ten-No, Seiichiro, Valeev, Edward F.

“…The past few years have seen a particularly rich period in the development of the explicitly correlated R12 theories of electron correlation. These theories…”
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Synthesis of a Pentasilapropellane. Exploring the Nature of a Stretched Silicon−Silicon Bond in a Nonclassical Molecule by Nied, Dominik, Köppe, Ralf, Klopper, Wim, Schnöckel, Hansgeorg, Breher, Frank

“…We report on the successful synthesis of Si5Mes6 (Mes = 2,4,6-trimethylphenyl), which consists of an archetypal [1.1.1] cluster core featuring two ligand-free,…”
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Accurate Benchmark Calculation of the Reaction Barrier Height for Hydrogen Abstraction by the Hydroperoxyl Radical from Methane. Implications for CnH2n+2 where n = 2 → 4 by AGUILERA-IPARRAGUIRRE, Jorge, CURRAN, Henry J., KLOPPER, Wim, SIMMIE, John M.

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Vibrational Coherence Controls Molecular Fragmentation: Ultrafast Photodynamics of the [Ag2Cl]+ Scaffold by Kruppa, Sebastian V, Bäppler, Florian, Holzer, Christof, Klopper, Wim, Diller, Rolf, Riehn, Christoph

“…The recently introduced pump–probe fragmentation action spectroscopy reveals a unique observation of excited state vibrational coherence (430–460 fs) in the…”
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A universal explicit electron correlation correction applied to Mukherjee’s multi-reference perturbation theory by Haunschild, Robin, Mao, Shuneng, Mukherjee, Debashis, Klopper, Wim

“…[Display omitted] ► We apply universal explicit electron correlation methods (F12) to Mk-MRPT2. ► The basis set incompleteness is reduced significantly by this…”
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Photoinitiated Charge Transfer in a Triangular Silver(I) Hydride Complex and Its Oxophilicity by Kruppa, Sebastian V., Groß, Cedric, Gui, Xin, Bäppler, Florian, Kwasigroch, Björn, Sun, Yu, Diller, Rolf, Klopper, Wim, Niedner‐Schatteburg, Gereon, Riehn, Christoph, Thiel, Werner R.

“…Invited for the cover of this issue are the research groups of Rolf Diller, Gereon Niedner‐Schatteburg, Christoph Riehn and Werner R. Thiel from the TU…”
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Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion by Bachorz, Rafał A, Klopper, Wim, Gutowski, Maciej

“…A valence-type anion of the canonical tautomer of uracil has been characterized using explicitly correlated second-order Moller-Plesset perturbation theory…”
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Pentagerma[1.1.1]propellane: A Combined Experimental and Quantum Chemical Study on the Nature of the Interactions between the Bridgehead Atoms by Nied, Dominik, Klopper, Wim, Breher, Frank

“…Ge, whiz! A detailed study of the synthesis, structure, redox chemistry, and bonding properties of pentagerma[1.1.1]propellane (1, see picture) examines…”
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