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400 Publikationen

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