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1The mchem bundle
LaTeX-Dokumentation Chemiepaket mchem
6 years ago by @droessler
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1Bioanorganische Chemie in der Restaurierung: Zur Reaktivität von Metallkomplexbildnern auf historischen Gemäldeoberflächen
http://https://publikationen.uni-tuebingen.de/xmlui/bitstream/handle/10900/48606/pdf/Dissertation_23-06-04.pdf?sequence=1
4 years ago by @fndetta
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1ISO-31-konformer Formelsatz in LaTeX - formelsatz.pdf
ISO-31-konformer Formelsatz in LATEX
6 years ago by @droessler
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1Reaction Mechanism of the Bicopper Enzyme Peptidylglycine-alpha-Hydroxylating Monooxygenase
E. Abad, J. Rommel, and J. Kästner. J. Biol. Chem., (2014)
5 years ago by @theochem
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1Reaction Mechanism of Monoamine Oxidase from QM/MM Calculations
E. Abad, R. Zenn, and J. Kästner. J. Phys. Chem. B, (2013)
5 years ago by @theochem
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2A simple and efficient CCSD(T)-F12 approximation
T. Adler, G. Knizia, and H. Werner. J. Chem. Phys., (2007)
5 years ago by @theochem
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5Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors
T. Adler, and H. Werner. J. Chem. Phys., (2009)
5 years ago by @theochem
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6An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit
T. Adler, and H. Werner. J. Chem. Phys., 135 (14): 144117 (October 2011)
5 years ago by @theochem
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5Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules
T. Adler, H. Werner, and F. Manby. J. Chem. Phys., (2009)
5 years ago by @theochem
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1The dynamics of the reaction OH + D₂ → HOD + D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces
M. Alagia, N. Balucani, P. Casavecchia, D. Stranger, G. Volpi, D. Clary, A. Kliesch, and H. Werner. Chem. Phys., 207 (2-3): 389–409 (1996)
5 years ago by @theochem
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1Theoretical Studies of Collision‐induced Energy Transfer in Electronically Excited States
M. Alexander, A. Berning, A. Esposti, A. Joerg, A. Kliesch, and H. Werner. Berichte Der Bunsen-Gesellschaft-Physical Chem. Chem. Phys., 94 (11): 1253–1262 (1990)
5 years ago by @theochem
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1Rotationally inelastic collisions of Li 2 ( A 1 Σ + u ) with Ne: Fully abinitio cross sections and comparison with experiment
M. Alexander, and H. Werner. J. Chem. Phys., 95 (9): 6524–6535 (1991)
5 years ago by @theochem
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1Energetics and spin‐ and Λ‐doublet selectivity in the infrared multiphoton dissociation HN₃ ( X̃¹ A ')→N⁺ ( X¹ Σ⁺ g )+NH( X³Σ₂ , a¹Δ): Theory
M. Alexander, H. Werner, and P. Dagdigian. J. Chem. Phys., 89 (3): 1388–1400 (1988)
5 years ago by @theochem
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1Theoretical study of the validity of the Born-Oppenheimer approximation in the CL + H₂→ HCL + H reaction
M. Alexander, G. Capecchi, and H. Werner. Science (80-. )., 296 (5568): 715–718 (2002)
5 years ago by @theochem
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1Details and consequences of the nonadiabatic coupling in the Cl( 2P) + H₂ reaction
M. Alexander, G. Capecchi, and H. Werner. Faraday Discuss., (2004)
5 years ago by @theochem
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1Potential-energy surface control of the NH product state distribution in the decomposition reaction HN₃ (X¹ A′)→ NH(a¹Δ)+ N⁺ (X¹ Σ⁺g)
M. Alexander, P. Dagdigian, and H. Werner. Faraday Discuss. Chem. Soc., 91 (0): 319–335 (2004)
5 years ago by @theochem
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1An investigation of the F+H₂ reaction based on a full ab initio description of the open-shell character of the F(2P) atom
M. Alexander, D. Manolopoulos, and H. Werner. J. Chem. Phys., 113 (24): 11084–11100 (2000)
5 years ago by @theochem
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1Ab initio study of the energetics of the spin-allowed and spin-forbidden decomposition of HN3
M. Alexander, H. Werner, T. Hemmer, and P. Knowles. J. Chem. Phys., 93 (5): 3307–3318 (1990)
5 years ago by @theochem
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1Spin-orbit effects in the reaction of F(2P) with H₂
M. Alexander, H. Werner, and D. Manolopoulos. J. Chem. Phys., 109 (14): 5710–5713 (1998)
5 years ago by @theochem
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1Potential energy surfaces for the CN(X 2Σ⁺,A 2Π)Ar system and inelastic scattering within the A state
M. Alexander, X. Yang, P. Dagdigian, A. Berning, and H. Werner. J. Chem. Phys., 112 (2): 781–791 (2000)
5 years ago by @theochem
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1Hydrogen transfer reactions of interstellar complex organic molecules
S. Álvarez-Barcia, P. Russ, J. Kästner, and T. Lamberts. Mon. Not. R. Astron. Soc., 479 (2): 2007-2015 (2018)
5 years ago by @theochem
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1Tunneling Above the Crossover Temperature
S. Álvarez-Barcia, J. Flores, and J. Kästner. J. Phys. Chem. A, (2014)
5 years ago by @theochem
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1Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations
S. Álvarez-Barcia, and J. Kästner. J. Phys. Chem. B, (2017)
5 years ago by @theochem
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1The mchem bundle

1Bioanorganische Chemie in der Restaurierung: Zur Reaktivität von Metallkomplexbildnern auf historischen Gemäldeoberflächen

1ISO-31-konformer Formelsatz in LaTeX - formelsatz.pdf

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1Reaction Mechanism of the Bicopper Enzyme Peptidylglycine-alpha-Hydroxylating Monooxygenase

1Reaction Mechanism of Monoamine Oxidase from QM/MM Calculations

2A simple and efficient CCSD(T)-F12 approximation

5Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors

6An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit

5Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules

1The dynamics of the reaction OH + D₂ → HOD + D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces

1Theoretical Studies of Collision‐induced Energy Transfer in Electronically Excited States

1Rotationally inelastic collisions of Li 2 ( A 1 Σ + u ) with Ne: Fully abinitio cross sections and comparison with experiment

1Energetics and spin‐ and Λ‐doublet selectivity in the infrared multiphoton dissociation HN₃ ( X̃¹ A ')→N⁺ ( X¹ Σ⁺ g )+NH( X³Σ₂ , a¹Δ): Theory

1Theoretical study of the validity of the Born-Oppenheimer approximation in the CL + H₂→ HCL + H reaction

1Details and consequences of the nonadiabatic coupling in the Cl( 2P) + H₂ reaction

1Potential-energy surface control of the NH product state distribution in the decomposition reaction HN₃ (X¹ A′)→ NH(a¹Δ)+ N⁺ (X¹ Σ⁺g)

1An investigation of the F+H₂ reaction based on a full ab initio description of the open-shell character of the F(2P) atom

1Ab initio study of the energetics of the spin-allowed and spin-forbidden decomposition of HN3

1Spin-orbit effects in the reaction of F(2P) with H₂

1Potential energy surfaces for the CN(X 2Σ⁺,A 2Π)Ar system and inelastic scattering within the A state

1Hydrogen transfer reactions of interstellar complex organic molecules

1Tunneling Above the Crossover Temperature

1Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations

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