Publikationen von Markus Schneider

Hu, X.; Amin, K. S.; Schneider, M.; Lim, C.; Salahub, D.; Baldauf, C.: System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields. Journal of Chemical Theory and Computation 20 (3), S. 1448 - 1464 (2024)

Klyne, J.; Bouchet, A.; Ishiuchi, S.-i.; Fujii, M.; Schneider, M.; Baldauf, C.; Dopfer, O.: Probing chirality recognition of protonated glutamic acid dimers by gas-phase vibrational spectroscopy and first-principles simulations. Physical Chemistry Chemical Physics 20 (45), S. 28452 - 28464 (2018)

Schneider, M.; Masellis, C.; Rizzo, T.; Baldauf, C.: Kinetically Trapped Liquid-State Conformers of a Sodiated Model Peptide Observed in the Gas Phase. The Journal of Physical Chemistry A 121 (36), S. 6838 - 6844 (2017)

Marianski, M.; Supady, A.; Ingram, T.; Schneider, M.; Baldauf, C.: Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α-Maltose. Journal of Chemical Theory and Computation 12 (12), S. 6157 - 6168 (2016)

Ropo, M.; Schneider, M.; Baldauf, C.; Blum, V.: First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. Scientific Data 3, 160009 (2016)

Schneider, M.: Wavefunction Methods and Benchmark Data Sets for Molecules. Hands-on workshop and Humboldt-Kolleg: Density-Functional Theory and Beyond - Basic Principles and Modern Insights, Isfahan, Iran (2016)