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398 Publikationen

2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Eisfeld W, Viel A (2017)
Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3.
JOURNAL OF CHEMICAL PHYSICS 146(3): 034303.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
Zhao B, Manthe U (2017)
A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering.
JOURNAL OF CHEMICAL PHYSICS 147(14): 144104.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
Wittenbrink N, Venghaus F, Williams D, Eisfeld W (2016)
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz.
JOURNAL OF CHEMICAL PHYSICS 145(18): 184108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
Venghaus F, Eisfeld W (2016)
Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces.
JOURNAL OF CHEMICAL PHYSICS 144(11): 114110.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
Schaepers D, Manthe U (2016)
Quasi -Bound States of the F center dot CH4 Complex.
JOURNAL OF PHYSICAL CHEMISTRY A 120(19): 3186-3195.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Betz V, Goddard BD, Manthe U (2016)
Wave packet dynamics in the optimal superadiabatic approximation.
JOURNAL OF CHEMICAL PHYSICS 144(22): 224109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
Manthe U, Ellerbrock R (2016)
S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering.
JOURNAL OF CHEMICAL PHYSICS 144(20): 204119.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
Frey GD, Schoeller W, Herdtweck E, Herrmann WA (2016)
Catalyst deactivation through "Oxo-assembling".
JOURNAL OF ORGANOMETALLIC CHEMISTRY 810: 46-50.
PUB | DOI | WoS
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
Weike T, Eisfeld W (2016)
Development of multi-mode diabatic spin-orbit models at arbitrary order.
JOURNAL OF CHEMICAL PHYSICS 144(10): 104108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
Qi J, Song H, Yang M, Palma J, Manthe U, Guo H (2016)
Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction.
JOURNAL OF CHEMICAL PHYSICS 144(17): 171101.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
Welsch R, Manthe U (2015)
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): 064309.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
Palma J, Manthe U (2015)
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): 12209-12217.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
Wodraszka R, Manthe U (2015)
Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule.
Journal of Physical Chemistry Letters 6(21): 4229-4232.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
Welsch R, Manthe U (2015)
Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering.
The Journal of Physical Chemistry Letters 6(3): 338-342.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
Manthe U (2015)
The multi-configurational time-dependent Hartree approach revisited.
The Journal of Chemical Physics 142(24): 244109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592
Eisfeld W, Vieuxmaire O, Viel A (2014)
Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3.
The Journal of Chemical Physics 140(22).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
Manthe U, Welsch R (2014)
Correlation functions for fully or partially state-resolved reactive scattering calculations.
The Journal of Chemical Physics 140(24).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
Welsch R, Manthe U (2014)
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).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U (2014)
Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane.
Angewandte Chemie International Edition 53(4): 1122-1126.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2681734
Schoeller W, Frey GD (2014)
White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism.
Inorganic Chemistry 53(10): 4840-4846.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
Frey GD, Schoeller W, Herdtweck E (2014)
Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole.
Zeitschrift für Naturforschung B 69(7): 839-843.
PUB | DOI | WoS
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Welsch R, Manthe U (2014)
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).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
Rozhenko AB, Schoeller W, Leszczynski J (2014)
On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study.
The Journal of Physical Chemistry A 118(8): 1479-1488.
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Rozhenko AB, Schoeller W, Letzel MC, Decker B, Mattay J (2013)
Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation.
New Journal Of Chemistry 37(2): 356-365.
PUB | DOI | WoS
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
Schoeller W, Frey GD (2013)
On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation.
Journal Of Organometallic Chemistry 744: 172-177.
PUB | DOI | WoS
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Welsch R, Manthe U (2013)
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): 164118.
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
Koch V, Andrae D (2013)
Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states.
The European Physical Journal D 67(7).
PUB | DOI | WoS
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Wodraszka R, Manthe U (2013)
Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates.
The Journal Of Physical Chemistry A 117(32): 7246-7255.
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Westermann T, Eisfeld W, Manthe U (2013)
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): 014309.
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Wittenbrink N, Ndome H, Eisfeld W (2013)
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): 7408-7420.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Westermann T, Manthe U (2012)
Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine.
The Journal Of Chemical Physics 137(22): 22A509.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Wodraszka R, Palma J, Manthe U (2012)
Vibrational Dynamics of the CH4 center dot F(-)Complex.
The Journal Of Physical Chemistry A 116(46): 11249-11259.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Welsch R, Manthe U (2012)
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): 244106.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
Palma J, Manthe U (2012)
A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-.
The Journal of Chemical Physics 137(4): 044306.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
Westermann T, Manthe U (2012)
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy.
The Journal of Chemical Physics 136(20): 204116.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Ndome H, Eisfeld W (2012)
Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation.
The Journal of Chemical Physics 137(6): 064101.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Hammer T, Manthe U (2011)
Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations.
The Journal of Chemical Physics 134(22): 224305.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Evenhuis CR, Manthe U (2011)
Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study.
The Journal of Physical Chemistry A 115(23): 5992-6001.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
Marchenko A, Koidan H, Hurieva A, Merkulov A, Pinchuk A, Yurchenko A, Rozhenko AB, Jones PG, Thoennessen H, Kostyuk A (2011)
Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes.
Tetrahedron 67(40): 7748-7758.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
Bringmann S, Brodbeck R, Hartmann R, Schäfer C, Mattay J (2011)
Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features.
Organic & Biomolecular Chemistry 9(21): 7491-7499.
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Manthe U (2011)
Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept.
Molecular Physics 109(11): 1415-1426.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
Eisfeld W (2011)
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): 054303.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
Turcheniuk KV, Rozhenko AB, Shevchenko IV (2011)
Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane.
European Journal of Inorganic Chemistry 2011(11): 1762-1767.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Koch V, Andrae D (2011)
Static Electric Dipole Polarizabilities for Isoelectronic Sequences.
International Journal of Quantum Chemistry 111(4): 891-903.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
Michelswirth M, Räkers M, Schnatwinkel B, Brodbeck R, Mattay J, Neumann M, Heinzmann U (2011)
Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation.
Chem. Phys. Chem. 12(4): 785-789.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Schoeller W (2011)
Computational Insight into the Rh-Mediated Activation of White Phosphorus.
Inorganic Chemistry 50(1): 22-29.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
Schoeller W (2011)
Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid.
Inorganic Chemistry 50(6): 2629-2633.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
Schoeller W (2010)
Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects.
THEORETICAL CHEMISTRY ACCOUNTS 127(3): 223-229.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
Schiffel G, Manthe U (2010)
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): 174124.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
Schiffel G, Manthe U, Nyman G (2010)
Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface.
JOURNAL OF PHYSICAL CHEMISTRY A 114(36): 9617-9622.
PUB | DOI | WoS | PubMed | Europe PMC
 

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