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401 Publikationen

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
PUB | DOI | WoS
 
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: 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: 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: 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: 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
PUB | DOI | WoS | PubMed | Europe PMC
 
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
PUB | DOI | WoS | PubMed | Europe PMC
 
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
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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
PUB | DOI | WoS
 
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
PUB | DOI | WoS
 
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: 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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