about
The MP2-F12 method in the TURBOMOLE program packageThe Dalton quantum chemistry program systemA prototype transition-metal olefin complex C2H4···AgCl synthesised by laser ablation and characterised by rotational spectroscopy and ab initio methods.Distortion of ethyne on formation of a π complex with silver chloride: C2H2⋯Ag-Cl characterised by rotational spectroscopy and ab initio calculations.Changes in the geometries of C₂H₂ and C₂H₄ on coordination to CuCl revealed by broadband rotational spectroscopy and ab-initio calculations.Chemistry in laser-induced plasmas: formation of M-C≡C-Cl (M = Ag or Cu) and their characterization by rotational spectroscopy.A monomeric complex of ammonia and cuprous chloride: H3N⋯CuCl isolated and characterised by rotational spectroscopy and ab initio calculations.Distortions of ethyne when complexed with a cuprous or argentous halide: the rotational spectrum of C2H2CuFAn Isolated Complex of Ethyne and Gold Iodide Characterized by Broadband Rotational Spectroscopy and Ab initio Calculations.Interaction of a pseudo-π C-C bond with cuprous and argentous chlorides: Cyclopropane⋯CuCl and cyclopropane⋯AgCl investigated by rotational spectroscopy and ab initio calculations.Geometry of an Isolated Dimer of Imidazole Characterised by Rotational Spectroscopy and Ab Initio Calculations.Highly Unsaturated Platinum and Palladium Carbenes PtC3 and PdC3 Isolated and Characterized in the Gas Phase.Gas phase complexes of H3NCuF and H3NCuI studied by rotational spectroscopy and ab initio calculations: the effect of X (X = F, Cl, Br, I) in OCCuX and H3NCuX.H3PAgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations.Geometries of H2S⋯MI (M = Cu, Ag, Au) complexes studied by rotational spectroscopy: The effect of the metal atom.Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface.A second-order multi-reference perturbation method for molecular vibrations.Explicitly correlated plane waves: accelerating convergence in periodic wavefunction expansions.Molecular geometry of OC···AgI determined by broadband rotational spectroscopy and ab initio calculations.Low energy hydrogenation products of extended pi systems CnH2x: a density functional theory search strategy, benchmarked against CCSD(T), and applied to C60.A Structurally Characterized Fluoroalkyne.Monohydrates of cuprous chloride and argentous chloride: H2O⋅⋅⋅CuCl and H2O⋅⋅⋅AgCl characterized by rotational spectroscopy and ab initio calculations.Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression.The Dynamics of the Reaction of FeO+ and H2 : A Model for Inorganic Oxidation.Witnessing eigenstates for quantum simulation of Hamiltonian spectra.Communication: Quasi-robust local density fitting.Molecular geometries and other properties of H2O⋯AgI and H3N⋯AgI as characterised by rotational spectroscopy and ab initio calculations.Explicitly correlated coupled-cluster theory with Brueckner orbitals.Explicitly correlated ring-coupled-cluster-doubles theory.An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo.Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with urea.Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems.The Nosé-Hoover looped chain thermostat for low temperature thawed Gaussian wave-packet dynamics.Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals.Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals.Automated incremental scheme for explicitly correlated methods.Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12).Second order coalescence conditions of molecular wave functions.Electron correlation: the many-body problem at the heart of chemistry.
P50
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P50
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hulumtues
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հետազոտող
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David P Tew
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David P Tew
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David P Tew
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David P Tew
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David P Tew
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David P Tew
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David P Tew
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P106
P21
P31
P496
0000-0002-3220-4177