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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 D, Viel A, Eisfeld W (2019)
The Journal of chemical physics 151(16): 164118.
PUB | DOI | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
Vibronic coupling in the F·CH4 prereactive complex.
Schäpers D, Manthe U (2019)
The Journal of chemical physics 151(10).
PUB | DOI | WoS | PubMed | Europe PMC
 
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 T, Manthe U (2019)
The Journal of chemical physics 150(6): 064102.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 T, Eisfeld W, Manthe U (2019)
The Journal of chemical physics 150(24).
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
Long-Distance Rate Acceleration by Bulk Gold
Schlimm A, Loew R, Rusch T, Roehricht F, Strunskus T, Tellkamp T, Soennichsen F, Manthe U, Magnussen O, Tuczek F, Herges R (2019)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58(20): 6574-6578.
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
Counter-propagating wave packets in the quantum transition state approach to reactive scattering.
Zhao B, Manthe U (2019)
The Journal of chemical physics 150(18): 184103.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 W (2019)
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (11-12): 1495-1506.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane
Schapers D, Zhao B, Manthe U (2018)
CHEMICAL PHYSICS 509: 37-44.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
Natural reaction channels in H+ CHD3 H-2 + CD3
Ellerbrock R, Mantheuwe U (2018)
FARADAY DISCUSSIONS 212: 217-235.
PUB | DOI | WoS | PubMed | Europe PMC
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach
Manthe U (2018)
CHEMICAL PHYSICS 515: 279-286.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
Fermi resonance controlled product branching in the H plus HOD reaction
Zhao B, Manthe U, Guo H (2018)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20(25): 17029-17037.
PUB | DOI | WoS | PubMed | Europe PMC
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations
Ellerbrock R, Manthe U (2018)
JOURNAL OF CHEMICAL PHYSICS 148(22): 7.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 J, Schmitt S, Hemken C, Davies E, Wullenkord J, Brockhinke A, Krüger J, Garcia GA, Nahon L, Lucassen A, Eisfeld W, et al. (2018)
Zeitschrift für Physikalische Chemie 232(2): 153–187.
PUB | DOI | WoS
 
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 N, Eisfeld W (2018)
JOURNAL OF CHEMICAL PHYSICS 148(9): 12.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited
Viel A, Eisfeld W (2018)
CHEMICAL PHYSICS 509: 81-90.
PUB | DOI | WoS
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Neural network based coupled diabatic potential energy surfaces for reactive scattering
Lenzen T, Manthe U (2017)
Journal of Chemical Physics 147(8): 084105.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3
Ellerbrock R, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(24): 4.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2916140
On the structure of the P-iodo-, bromo- and chloro-bis(imino)phosphoranes: A DFT study
Schoeller W (2017)
ZEITSCHRIFT FUER NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES 72(11): 895-901.
PUB | DOI | WoS
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions
Manthe U, Weike T (2017)
JOURNAL OF CHEMICAL PHYSICS 146(6): 064117.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 M, Huarte-Larranaga F, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(8): 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
Wavepacket dynamics and the multi-configurational time-dependent Hartree approach
Manthe U (2017)
JOURNAL OF PHYSICS-CONDENSED MATTER 29(25): 253001.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces
Ellerbrock R, Manthe U (2017)
CHEMICAL PHYSICS 482: 106-112.
PUB | DOI | WoS
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Non-adiabatic effects in F + CHD3 reactive scattering
Palma J, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 146(21): 214117.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 N, Eisfeld W (2017)
JOURNAL OF CHEMICAL PHYSICS 146(14): 144110.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3
Eisfeld W, Viel A (2017)
JOURNAL OF CHEMICAL PHYSICS 146(3): 034303.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering
Zhao B, Manthe U (2017)
JOURNAL OF CHEMICAL PHYSICS 147(14): 144104.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 N, Venghaus F, Williams D, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 145(18): 184108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces
Venghaus F, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 144(11): 114110.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
Quasi -Bound States of the F center dot CH4 Complex
Schaepers D, Manthe U (2016)
JOURNAL OF PHYSICAL CHEMISTRY A 120(19): 3186-3195.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering
Manthe U, Ellerbrock R (2016)
JOURNAL OF CHEMICAL PHYSICS 144(20): 204119.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Wave packet dynamics in the optimal superadiabatic approximation
Betz V, Goddard BD, Manthe U (2016)
JOURNAL OF CHEMICAL PHYSICS 144(22): 224109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
Catalyst deactivation through "Oxo-assembling"
Frey GD, Schoeller W, Herdtweck E, Herrmann WA (2016)
JOURNAL OF ORGANOMETALLIC CHEMISTRY 810: 46-50.
PUB | DOI | WoS
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
Development of multi-mode diabatic spin-orbit models at arbitrary order
Weike T, Eisfeld W (2016)
JOURNAL OF CHEMICAL PHYSICS 144(10): 104108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction
Qi J, Song H, Yang M, Palma J, Manthe U, Guo H (2016)
JOURNAL OF CHEMICAL PHYSICS 144(17): 171101.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 R, Manthe U (2015)
The Journal of Chemical Physics 142(6): 064309.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule
Wodraszka R, Manthe U (2015)
Journal of Physical Chemistry Letters 6(21): 4229-4232.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 J, Manthe U (2015)
Journal of Physical Chemistry A 119(50): 12209-12217.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering
Welsch R, Manthe U (2015)
The Journal of Physical Chemistry Letters 6(3): 338-342.
PUB | DOI | WoS | PubMed | Europe PMC
 
2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
The multi-configurational time-dependent Hartree approach revisited
Manthe U (2015)
The Journal of Chemical Physics 142(24): 244109.
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 W, Vieuxmaire O, Viel A (2014)
The Journal of Chemical Physics 140(22).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
Correlation functions for fully or partially state-resolved reactive scattering calculations
Manthe U, Welsch R (2014)
The Journal of Chemical Physics 140(24).
PUB | DOI | WoS | PubMed | Europe PMC
 
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 R, Manthe U (2014)
The Journal of Chemical Physics 141(17).
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 T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U (2014)
Angewandte Chemie International Edition 53(4): 1122-1126.
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 W, Frey GD (2014)
Inorganic Chemistry 53(10): 4840-4846.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole
Frey GD, Schoeller W, Herdtweck E (2014)
Zeitschrift für Naturforschung B 69(7): 839-843.
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 R, Manthe U (2014)
The Journal of Chemical Physics 141(5).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study
Rozhenko AB, Schoeller W, Leszczynski J (2014)
The Journal of Physical Chemistry A 118(8): 1479-1488.
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation
Rozhenko AB, Schoeller W, Letzel MC, Decker B, Mattay J (2013)
New Journal Of Chemistry 37(2): 356-365.
PUB | DOI | WoS
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation
Schoeller W, Frey GD (2013)
Journal Of Organometallic Chemistry 744: 172-177.
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 R, Manthe U (2013)
The Journal of Chemical Physics 138(16): 164118.
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 R, Manthe U (2013)
The Journal Of Physical Chemistry A 117(32): 7246-7255.
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 V, Andrae D (2013)
The European Physical Journal D 67(7).
PUB | DOI | WoS
 
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 T, Eisfeld W, Manthe U (2013)
The Journal of Chemical Physics 139(1): 014309.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 N, Ndome H, Eisfeld W (2013)
The Journal Of Physical Chemistry A 117(32): 7408-7420.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine
Westermann T, Manthe U (2012)
The Journal Of Chemical Physics 137(22): 22A509.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Vibrational Dynamics of the CH4 center dot F(-)Complex
Wodraszka R, Palma J, Manthe U (2012)
The Journal Of Physical Chemistry A 116(46): 11249-11259.
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 R, Manthe U (2012)
The Journal Of Chemical Physics 137(24): 244106.
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 J, Manthe U (2012)
The Journal of Chemical Physics 137(4): 044306.
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 T, Manthe U (2012)
The Journal of Chemical Physics 136(20): 204116.
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 H, Eisfeld W (2012)
The Journal of Chemical Physics 137(6): 064101.
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 T, Manthe U (2011)
The Journal of Chemical Physics 134(22): 224305.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study
Evenhuis CR, Manthe U (2011)
The Journal of Physical Chemistry A 115(23): 5992-6001.
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 A, Koidan H, Hurieva A, Merkulov A, Pinchuk A, Yurchenko A, Rozhenko AB, Jones PG, Thoennessen H, Kostyuk A (2011)
Tetrahedron 67(40): 7748-7758.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features
Bringmann S, Brodbeck R, Hartmann R, Schäfer C, Mattay J (2011)
Organic & Biomolecular Chemistry 9(21): 7491-7499.
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 U (2011)
Molecular Physics 109(11): 1415-1426.
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 W (2011)
The Journal of Chemical Physics 134(5): 054303.
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 KV, Rozhenko AB, Shevchenko IV (2011)
European Journal of Inorganic Chemistry 2011(11): 1762-1767.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Static Electric Dipole Polarizabilities for Isoelectronic Sequences
Koch V, Andrae D (2011)
International Journal of Quantum Chemistry 111(4): 891-903.
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 M, Räkers M, Schnatwinkel B, Brodbeck R, Mattay J, Neumann M, Heinzmann U (2011)
Chem. Phys. Chem. 12(4): 785-789.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Computational Insight into the Rh-Mediated Activation of White Phosphorus
Schoeller W (2011)
Inorganic Chemistry 50(1): 22-29.
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 W (2011)
Inorganic Chemistry 50(6): 2629-2633.
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 W (2010)
THEORETICAL CHEMISTRY ACCOUNTS 127(3): 223-229.
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 G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 133(17): 174124.
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 G, Manthe U, Nyman G (2010)
JOURNAL OF PHYSICAL CHEMISTRY A 114(36): 9617-9622.
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 YM, Alekseenko AN, Volkov ND, Fedorchuk MY, Rozhenko AB (2010)
JOURNAL OF FLUORINE CHEMISTRY 131(2): 254-260.
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 G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 132(8): 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes
Tarasevych A, Shevchenko I, Rozhenko AB, Roeschenthaler G-V (2010)
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2010(10): 1552-1558.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates
Timoshenko VM, Siry SA, Rozhenko AB, Shermolovich YG (2010)
JOURNAL OF FLUORINE CHEMISTRY 131(2): 172-183.
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 G, Manthe U (2010)
JOURNAL OF CHEMICAL PHYSICS 132(19): 191101.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1793858
van der Waals interactions in sterically crowded disilenes
Schoeller W (2010)
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 957(1-3): 66-71.
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 G, Manthe U (2010)
CHEMICAL PHYSICS 374(1-3): 118-125.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5
Jutzi P, Leszczynska K, Mix A, Neumann B, Rummel B, Schoeller W, Stammler H-G (2010)
ORGANOMETALLICS 29(21): 4759-4761.
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 I, Brodbeck R, Neumann B, Stammler H-G, Mattay J (2009)
CRYSTENGCOMM 11(2): 306-317.
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 P, Leszczynska K, Mix A, Neumann B, Schoeller W, Stammler H-G (2009)
ORGANOMETALLICS 28(7): 1985-1987.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634833
[2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound
Jutzi P, Leszczynska K, Neumann B, Schoeller W, Stammler H-G (2009)
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 48(14): 2596-2599.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
Autocatalytic degradation of white phosphorus with silylenes
Schoeller W (2009)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11(26): 5273-5280.
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 AB, Schoeller W, Kozel VN, Pashinnik VE, Shermolovich YG (2009)
MAGNETIC RESONANCE IN CHEMISTRY 47(9): 791-800.
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 P, Mix A, Neumann B, Rummel B, Schoeller W, Stammler H-G, Rozhenko AB (2009)
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131(34): 12137-12143.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical
Eisfeld W, Francisco JS (2009)
JOURNAL OF CHEMICAL PHYSICS 131(13): 134313.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds
Rozhenko AB, Trachevsky VV (2009)
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 184(6): 1386-1405.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution
Schäfer C, Rozhenko AB, Mattay J (2009)
Photochemical & Photobiological Sciences 8(8): 1187-1194.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide
Francisco JS, Eisfeld W (2009)
JOURNAL OF PHYSICAL CHEMISTRY A 113(26): 7593-7600.
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 T, Coutinho-Neto MD, Viel A, Manthe U (2009)
JOURNAL OF CHEMICAL PHYSICS 131(22): 224109.
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 S, Nyman G, Arnaldsson A, Manthe U, Jonsson H (2009)
Journal of Physical Chemistry A 113(16): 4468-4478.
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 U (2009)
Journal of Chemical Physics 130(5): 054109.
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 B, Rekharsky MV, Brodbeck R, Borovkov VV, Inoue Y, Mattay J (2009)
Tetrahedron 65(13): 2711-2715.
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 M, Schäfer C, Novara FR, Speranza M, Rozhenko AB, Schoeller W, Mattay J (2008)
Journal of Mass Spectrometry 43(11): 1553-1564.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces
Evenhuis CR, Manthe U (2008)
JOURNAL OF CHEMICAL PHYSICS 129(2): 024104.
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 I, Eberhard J, Brodbeck R, Eisfeld W, Mattay J (2008)
Chemistry. A European Journal 14(4): 1155-1163.
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 VV, Rozhenko AB, Avdeenko AP, Konovalova SA, Santalova AA (2008)
MAGNETIC RESONANCE IN CHEMISTRY 46(9): 811-817.
PUB | DOI | WoS | PubMed | Europe PMC
 

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