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402 Publikationen

2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2939038
Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.
Williams, David, Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.. The Journal of chemical physics 151 (16). , 2019
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2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
Vibronic coupling in the F·CH4 prereactive complex.
Schäpers, Daniela, Vibronic coupling in the F·CH4 prereactive complex.. The Journal of chemical physics 151 (10). , 2019
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P).
Lenzen, Tim, Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P).. The Journal of chemical physics 150 (6). , 2019
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.
Lenzen, Tim, Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.. The Journal of chemical physics 150 (24). , 2019
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
Long-Distance Rate Acceleration by Bulk Gold
Schlimm, Alexander, Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58 (20). , 2019
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
Counter-propagating wave packets in the quantum transition state approach to reactive scattering.
Zhao, Bin, Counter-propagating wave packets in the quantum transition state approach to reactive scattering.. The Journal of chemical physics 150 (18). , 2019
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934997
The Niecke Biradicals and Their Congeners - The Journey from Stable Biradicaloids to Their Utilization for the Design of Nonlinear Optical Properties
Schoeller, Wolfgang, The Niecke Biradicals and Their Congeners - The Journey from Stable Biradicaloids to Their Utilization for the Design of Nonlinear Optical Properties. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (11-12). , 2019
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane
Schapers, Daniela, Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane. CHEMICAL PHYSICS 509 (). , 2018
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
Natural reaction channels in H+ CHD3 H-2 + CD3
Ellerbrock, Roman, Natural reaction channels in H+ CHD3 H-2 + CD3. FARADAY DISCUSSIONS 212 (). , 2018
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach
Manthe, Uwe, Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach. CHEMICAL PHYSICS 515 (). , 2018
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
Fermi resonance controlled product branching in the H plus HOD reaction
Zhao, Bin, Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 (25). , 2018
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations
Ellerbrock, Roman, Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS 148 (22). , 2018
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
Isomer identification in flames with double-imaging photoelectron/photoion coincidence spectroscopy (i²PEPICO) using measured and calculated reference photoelectron spectra
Pieper, Julia, Isomer identification in flames with double-imaging photoelectron/photoion coincidence spectroscopy (i²PEPICO) using measured and calculated reference photoelectron spectra. Zeitschrift für Physikalische Chemie 232 (2). , 2018
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
Extension of the effective relativistic coupling by asymptotic representation (ERCAR) approach to multi-dimensional potential energy surfaces: 3D model for CH3I
Wittenbrink, Nils, Extension of the effective relativistic coupling by asymptotic representation (ERCAR) approach to multi-dimensional potential energy surfaces: 3D model for CH3I. JOURNAL OF CHEMICAL PHYSICS 148 (9). , 2018
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited
Viel, Alexandra, NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited. CHEMICAL PHYSICS 509 (). , 2018
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Neural network based coupled diabatic potential energy surfaces for reactive scattering
Lenzen, Tim, Neural network based coupled diabatic potential energy surfaces for reactive scattering. Journal of Chemical Physics 147 (8). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3
Ellerbrock, Roman, Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS 147 (24). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2916140
On the structure of the P-iodo-, bromo- and chloro-bis(imino)phosphoranes: A DFT study
Schoeller, Wolfgang, On the structure of the P-iodo-, bromo- and chloro-bis(imino)phosphoranes: A DFT study. ZEITSCHRIFT FUER NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES 72 (11). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions
Manthe, Uwe, On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS 146 (6). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling
Mondelo-Martell, Manel, Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling. JOURNAL OF CHEMICAL PHYSICS 147 (8). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
Wavepacket dynamics and the multi-configurational time-dependent Hartree approach
Manthe, Uwe, Wavepacket dynamics and the multi-configurational time-dependent Hartree approach. JOURNAL OF PHYSICS-CONDENSED MATTER 29 (25). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces
Ellerbrock, Roman, H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces. CHEMICAL PHYSICS 482 (). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Non-adiabatic effects in F + CHD3 reactive scattering
Palma, Juliana, Non-adiabatic effects in F + CHD3 reactive scattering. JOURNAL OF CHEMICAL PHYSICS 146 (21). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method
Wittenbrink, Nils, An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method. JOURNAL OF CHEMICAL PHYSICS 146 (14). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3
Eisfeld, Wolfgang, Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3. JOURNAL OF CHEMICAL PHYSICS 146 (3). , 2017
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering
Zhao, Bin, A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS 147 (14). , 2017
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz
Wittenbrink, Nils, A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz. JOURNAL OF CHEMICAL PHYSICS 145 (18). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces
Venghaus, Florian, Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 144 (11). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
Quasi -Bound States of the F center dot CH4 Complex
Schaepers, Daniela, Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A 120 (19). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering
Manthe, Uwe, S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS 144 (20). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Wave packet dynamics in the optimal superadiabatic approximation
Betz, V., Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS 144 (22). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
Catalyst deactivation through "Oxo-assembling"
Frey, Guido D., Catalyst deactivation through "Oxo-assembling". JOURNAL OF ORGANOMETALLIC CHEMISTRY 810 (). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
Development of multi-mode diabatic spin-orbit models at arbitrary order
Weike, Thomas, Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS 144 (10). , 2016
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction
Qi, Ji, Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS 144 (17). , 2016
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface
Palma, Juliana, A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface. Journal of Physical Chemistry A 119 (50). , 2015
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule
Wodraszka, Robert, Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters 6 (21). , 2015
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES
Welsch, Ralph, Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES. The Journal of Chemical Physics 142 (6). , 2015
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering
Welsch, Ralph, Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters 6 (3). , 2015
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
The multi-configurational time-dependent Hartree approach revisited
Manthe, Uwe, The multi-configurational time-dependent Hartree approach revisited. The Journal of Chemical Physics 142 (24). , 2015
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592
Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3
Eisfeld, Wolfgang, Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3. The Journal of Chemical Physics 140 (22). , 2014
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
Correlation functions for fully or partially state-resolved reactive scattering calculations
Manthe, Uwe, Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics 140 (24). , 2014
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction
Welsch, Ralph, The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction. The Journal of Chemical Physics 141 (17). , 2014
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane
Westermann, Till, Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition 53 (4). , 2014
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2681734
White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism
Schoeller, Wolfgang, White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism. Inorganic Chemistry 53 (10). , 2014
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole
Frey, Guido D., Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole. Zeitschrift für Naturforschung B 69 (7). , 2014
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model
Welsch, Ralph, Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model. The Journal of Chemical Physics 141 (5). , 2014
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study
Rozhenko, Alexander B., On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study. The Journal of Physical Chemistry A 118 (8). , 2014
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation
Rozhenko, Alexander B., Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation. New Journal Of Chemistry 37 (2). , 2013
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation
Schoeller, Wolfgang, On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation. Journal Of Organometallic Chemistry 744 (). , 2013
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3
Welsch, Ralph, Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics 138 (16). , 2013
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states
Koch, Volker, Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states. The European Physical Journal D 67 (7). , 2013
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates
Wodraszka, Robert, Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates. The Journal Of Physical Chemistry A 117 (32). , 2013
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment
Westermann, Till, Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment. The Journal of Chemical Physics 139 (1). , 2013
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation
Wittenbrink, Nils, Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation. The Journal Of Physical Chemistry A 117 (32). , 2013
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine
Westermann, Till, Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine. The Journal Of Chemical Physics 137 (22). , 2012
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Vibrational Dynamics of the CH4 center dot F(-)Complex
Wodraszka, Robert, Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A 116 (46). , 2012
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials
Welsch, Ralph, Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics 137 (24). , 2012
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-
Palma, Juliana, A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics 137 (4). , 2012
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy
Westermann, Till, First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy. The Journal of Chemical Physics 136 (20). , 2012
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation
Ndome, Hameth, Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics 137 (6). , 2012
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations
Hammer, Thorsten, Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations. The Journal of Chemical Physics 134 (22). , 2011
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study
Evenhuis, Christian R., Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study. The Journal of Physical Chemistry A 115 (23). , 2011
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes
Marchenko, Anatolyi, Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes. Tetrahedron 67 (40). , 2011
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features
Bringmann, Sebastian, Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features. Organic & Biomolecular Chemistry 9 (21). , 2011
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept
Manthe, Uwe, Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept. Molecular Physics 109 (11). , 2011
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-
Eisfeld, Wolfgang, Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-. The Journal of Chemical Physics 134 (5). , 2011
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane
Turcheniuk, Kostiantyn V., Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane. European Journal of Inorganic Chemistry 2011 (11). , 2011
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Static Electric Dipole Polarizabilities for Isoelectronic Sequences
Koch, Volker, Static Electric Dipole Polarizabilities for Isoelectronic Sequences. International Journal of Quantum Chemistry 111 (4). , 2011
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation
Michelswirth, Martin, Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation. Chem. Phys. Chem. 12 (4). , 2011
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Computational Insight into the Rh-Mediated Activation of White Phosphorus
Schoeller, Wolfgang, Computational Insight into the Rh-Mediated Activation of White Phosphorus. Inorganic Chemistry 50 (1). , 2011
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid
Schoeller, Wolfgang, Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid. Inorganic Chemistry 50 (6). , 2011
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects
Schoeller, Wolfgang, Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects. THEORETICAL CHEMISTRY ACCOUNTS 127 (3). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality
Schiffel, Gerd, A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality. JOURNAL OF CHEMICAL PHYSICS 133 (17). , 2010
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface
Schiffel, Gerd, Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface. JOURNAL OF PHYSICAL CHEMISTRY A 114 (36). , 2010
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
Halogen migration vs. hydrogen halogenide elimination in reactions of 1-chloro-2,2,2-trifluoroethansulfonyl chloride and 1,2,2,2-tetrafluoroethansulfonyl fluoride with amines: theoretical and experimental investigation
Pustovit, Yuriy M., Halogen migration vs. hydrogen halogenide elimination in reactions of 1-chloro-2,2,2-trifluoroethansulfonyl chloride and 1,2,2,2-tetrafluoroethansulfonyl fluoride with amines: theoretical and experimental investigation. JOURNAL OF FLUORINE CHEMISTRY 131 (2). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates
Schiffel, Gerd, Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates. JOURNAL OF CHEMICAL PHYSICS 132 (8). , 2010
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes
Tarasevych, Arkadii, Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2010 (10). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates
Timoshenko, Vadim M., Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates. JOURNAL OF FLUORINE CHEMISTRY 131 (2). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3
Schiffel, Gerd, Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3. JOURNAL OF CHEMICAL PHYSICS 132 (19). , 2010
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1793858
van der Waals interactions in sterically crowded disilenes
Schoeller, Wolfgang, van der Waals interactions in sterically crowded disilenes. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 957 (1-3). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator
Schiffel, Gerd, On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator. CHEMICAL PHYSICS 374 (1-3). , 2010
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5
Jutzi, Peter, Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5. ORGANOMETALLICS 29 (21). , 2010
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1635979
Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation
Stoll, Ion, Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation. CRYSTENGCOMM 11 (2). , 2009
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634408
Reaction of the (Pentamethylcyclopentadienyl)silicon(II) Cation with a Sterically Encumbered beta-Diketiminato Anion: Unexpected Formation of a Tricyclic Silicon(IV) Compound
Jutzi, Peter, Reaction of the (Pentamethylcyclopentadienyl)silicon(II) Cation with a Sterically Encumbered beta-Diketiminato Anion: Unexpected Formation of a Tricyclic Silicon(IV) Compound. ORGANOMETALLICS 28 (7). , 2009
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634833
[2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound
Jutzi, Peter, [2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 48 (14). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
Autocatalytic degradation of white phosphorus with silylenes
Schoeller, Wolfgang, Autocatalytic degradation of white phosphorus with silylenes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11 (26). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds
Rozhenko, A. B., Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds. MAGNETIC RESONANCE IN CHEMISTRY 47 (9). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
Reversible Transformation of a Stable Monomeric Silicon(II) Compound into a Stable Disilene by Phase Transfer: Experimental and Theoretical Studies of the System {[(Me3Si)(2)N](Me5C5)Si}(n) with n=1,2
Jutzi, Peter, Reversible Transformation of a Stable Monomeric Silicon(II) Compound into a Stable Disilene by Phase Transfer: Experimental and Theoretical Studies of the System {[(Me3Si)(2)N](Me5C5)Si}(n) with n=1,2. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131 (34). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical
Eisfeld, Wolfgang, Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS 131 (13). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds
Rozhenko, Alexander B., Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 184 (6). , 2009
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution
Schäfer, Christian, Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution. Photochemical & Photobiological Sciences 8 (8). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide
Francisco, Joseph S., Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide. JOURNAL OF PHYSICAL CHEMISTRY A 113 (26). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde
Hammer, Thorsten, Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde. JOURNAL OF CHEMICAL PHYSICS 131 (22). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate
Andersson, Stefan, Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate. Journal of Physical Chemistry A 113 (16). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach
Manthe, Uwe, Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics 130 (5). , 2009
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations
Schnatwinkel, Björn, Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations. Tetrahedron 65 (13). , 2009
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene
Letzel, Matthias, A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene. Journal of Mass Spectrometry 43 (11). , 2008
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces
Evenhuis, Christian R., Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 129 (2). , 2008
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817
A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions
Stoll, Ion, A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions. Chemistry. A European Journal 14 (4). , 2008
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations
Pirozhenko, V. V., Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations. MAGNETIC RESONANCE IN CHEMISTRY 46 (9). , 2008
PUB | DOI | WoS | PubMed | Europe PMC
 

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