Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests
Vasilevskaya, Tatiana, Thiel, Walter
Published in Journal of chemical theory and computation (09.08.2016)
Published in Journal of chemical theory and computation (09.08.2016)
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Journal Article
Thermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting Polymers
Wang, Suhao, Sun, Hengda, Ail, Ujwala, Vagin, Mikhail, Persson, Per O. Å., Andreasen, Jens W., Thiel, Walter, Berggren, Magnus, Crispin, Xavier, Fazzi, Daniele, Fabiano, Simone
Published in Advanced materials (Weinheim) (01.12.2016)
Published in Advanced materials (Weinheim) (01.12.2016)
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Journal Article
Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics
Weingart, Oliver, Lan, Zhenggang, Koslowski, Axel, Thiel, Walter
Published in The journal of physical chemistry letters (07.07.2011)
Published in The journal of physical chemistry letters (07.07.2011)
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Journal Article
Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO
Altun, Ahmet, Breidung, Jürgen, Neese, Frank, Thiel, Walter
Published in Journal of chemical theory and computation (09.09.2014)
Published in Journal of chemical theory and computation (09.09.2014)
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Journal Article
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations
Kästner, Johannes, Carr, Joanne M, Keal, Thomas W, Thiel, Walter, Wander, Adrian, Sherwood, Paul
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.10.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.10.2009)
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Journal Article
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Schreiber, Marko, Silva-Junior, Mario R, Sauer, Stephan P A, Thiel, Walter
Published in The Journal of chemical physics (07.04.2008)
Published in The Journal of chemical physics (07.04.2008)
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Journal Article
Formation of Ruthenium Carbenes by gem-Hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans-Hydrogenation
Leutzsch, Markus, Wolf, Larry M., Gupta, Puneet, Fuchs, Michael, Thiel, Walter, Farès, Christophe, Fürstner, Alois
Published in Angewandte Chemie (International ed.) (12.10.2015)
Published in Angewandte Chemie (International ed.) (12.10.2015)
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Journal Article
Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics
Fazzi, Daniele, Barbatti, Mario, Thiel, Walter
Published in Physical chemistry chemical physics : PCCP (01.01.2015)
Published in Physical chemistry chemical physics : PCCP (01.01.2015)
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Journal Article