Christoph Loschen
Christoph Loschen
Covestro AG
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First-principles LDA+ U and GGA+ U study of cerium oxides: Dependence on the effective U parameter
C Loschen, J Carrasco, KM Neyman, F Illas
Physical Review B 75 (3), 035115, 2007
Towards a rigorously defined quantum chemical analysis of the chemical bond in donor–acceptor complexes
G Frenking, K Wichmann, N Fröhlich, C Loschen, M Lein, J Frunzke, ...
Coordination chemistry reviews 238, 55-82, 2003
Rational coformer or solvent selection for pharmaceutical cocrystallization or desolvation
YA Abramov, C Loschen, A Klamt
Journal of pharmaceutical sciences 101 (10), 3687-3697, 2012
Density functional studies of model cerium oxide nanoparticles
C Loschen, A Migani, ST Bromley, F Illas, KM Neyman
Physical Chemistry Chemical Physics 10 (37), 5730-5738, 2008
Electronic structure of CO—an exercise in modern chemical bonding theory
G Frenking, C Loschen, A Krapp, S Fau, SH Strauss
Journal of computational chemistry 28 (1), 117-126, 2007
Understanding ceria nanoparticles from first-principles calculations
C Loschen, ST Bromley, KM Neyman, F Illas
The Journal of Physical Chemistry C 111 (28), 10142-10145, 2007
Solubility prediction, solvate and cocrystal screening as tools for rational crystal engineering
C Loschen, A Klamt
Journal of Pharmacy and Pharmacology 67 (6), 803-811, 2015
Why are olefins oxidized by RuO4 under cleavage of the carbon-carbon bond whereas oxidation by OsO4 yields cis-diols?
J Frunzke, C Loschen, G Frenking
Journal of the American Chemical Society 126 (11), 3642-3652, 2004
Edge sites as a gate for subsurface carbon in palladium nanoparticles
F Viñes, C Loschen, F Illas, KM Neyman
Journal of Catalysis 266 (1), 59-63, 2009
Prediction of Solubilities and Partition Coefficients in Polymers Using COSMO-RS
C Loschen, A Klamt
Industrial & Engineering Chemistry Research 53 (28), 11478-11487, 2014
A first structural and theoretical comparison of pyridinylidene-type rNHC (remote N-heterocyclic carbene) and NHC complexes of Ni (II) obtained by oxidative substitution
SK Schneider, GR Julius, C Loschen, HG Raubenheimer, G Frenking, ...
Dalton Transactions, 1226-1233, 2006
Theoretical Studies of Inorganic Compounds. 19 1) Quantum Chemical Investigations of the Phosphane Complexes X3B‐PY3 and X3Al‐PY3 (X= H, F, Cl; Y= F, Cl, Me, CN)
C Loschen, K Voigt, J Frunzke, A Diefenbach, M Diedenhofen, G Frenking
Zeitschrift für anorganische und allgemeine Chemie 628 (6), 1294-1304, 2002
COSMO quick: A Novel Interface for Fast σ-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents
C Loschen, A Klamt
Industrial & Engineering Chemistry Research 51 (43), 14303-14308, 2012
Performance of plane‐wave‐based LDA+ U and GGA+ U approaches to describe magnetic coupling in molecular systems
P Rivero, C Loschen, IDPR Moreira, F Illas
Journal of computational chemistry 30 (14), 2316-2326, 2009
Extending the NHC Concept: C–C Coupling Catalysis by a PdII Carbene (rNHC) Complex with Remote Heteroatoms
SK Schneider, P Roembke, GR Julius, C Loschen, HG Raubenheimer, ...
European journal of inorganic chemistry 2005 (15), 2973-2977, 2005
Atomic and electronic structure of cerium oxide stepped model surfaces
MM Branda, C Loschen, KM Neyman, F Illas
The Journal of Physical Chemistry C 112 (45), 17643-17651, 2008
Quantum chemical investigations and bonding analysis of iron complexes with mixed cyano and carbonyl ligands
C Loschen, G Frenking
Inorganic chemistry 43 (2), 778-784, 2004
Towards size-converged properties of model ceria nanoparticles: monitoring by adsorbed CO using DFT+ U approach
A Migani, C Loschen, F Illas, KM Neyman
Chemical Physics Letters 465 (1-3), 106-109, 2008
Computational Screening of Drug Solvates
C Loschen, A Klamt
Pharmaceutical research 33 (11), 2794-2804, 2016
COSMO-RS based predictions for the SAMPL6 logP challenge
C Loschen, J Reinisch, A Klamt
Journal of Computer-Aided Molecular Design, 1-8, 2019
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