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Publications

2022

• S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives, J. Phys. Chem. A, 2022, tba.

• H. Niemöller, J. Blasius, O. Hollóczki, B. Kirchner, How do Alternative Amino Acids Behave in Water? A Comparative Ab Initio Molecular Dynamics Study of Solvated α-Amino Acids and α-Amino Amidines, J. Mol. Liq., 2022, 367, 120282.

J. Blasius, P. Zaby, Jürgen Dölz, B. Kirchner, Uncertainty Quantification of Phase Transition Quantities from Cluster Weighting Calculations, J. Chem. Phys, 2022, 157, 014505.

• B. Kirchner, J. Blasius, V. Alizadeh, A. Gansäuer, O. Hollóczki, Chemistry Dissolved in Ionic Liquids. A Theoretical Perspective, J. Phys. Chem. B, 2022, 126 (4) 766-777.

• J. Blasius, P. Zaby, O. Hollóczki, B. Kirchner, Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!, J. Org. Chem., 2022, 87 (3), 1867-1873.

• M. A. Grasser, T. Pietsch, J. Blasius, O. Hollóczki, E. Brunner, T. Doert, M. Ruck, Coexistence of Tellurium Cations and Anions in Phosphonium-Based Ionic Liquids, Chem. Eur. J., 2022, 28, e202103770.

2021

• B. Kirchner, J. Blasius, L. Esser, W. Reckien, Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non-Idle Environments, Adv. Theory Simul., 2021, 4 (4), 2000223.

2020

• J. Blasius, B. Kirchner, Cluster-Weighting in Bulk Phase Vibrational Circular Dichroism, J. Phys. Chem. B, 2020, 124 (33), 7272-7283.

• J. Blasius, R. Elfgen, O. Hollóczki, B. Kirchner, Glucose in dry and moist ionic liquid: Vibrational Circular Dichroism, IR and possible mechanisms, Phys. Chem. Chem. Phys., 2020, 22 (19), 10726-10737.

2019

• J. Blasius, E. Perlt, J. Ingenmey, M. von Domaros, O. Hollóczki, B. Kirchner, Predicting mole fraction dependent dissociation for weak acids, Angew. Chem. Int. Ed., 2019, 58 (10), 3212-3216.

• J. Blasius, E. Perlt, J. Ingenmey, M. von Domaros, O. Hollóczki, B. Kirchner, Dissoziation schwacher Säuren über den gesamten Molenbruchbereich, Angew. Chem., 2019, 131 (10), 3245-3249.

• J. Ingenmey, J. Blasius, G. Marchelli, A. Riegel, B. Kirchner, A Cluster Approach for Activity Coefficients: General Theory and Implementation, J. Chem. Eng. Data, 2019, 64 (1), 255-261.