Items where Author is "Das, Akshaya Kumar"
Number of items: 5. 2019Brickel, Sebastian and Das, Akshaya Kumar and Unke, Oliver Thorsten and Turan, Haydar Taylan and Meuwly, Markus. (2019) Reactive molecular dynamics for the [Cl–CH3–Br]− reaction in the gas phase and in solution: a comparative study using empirical and neural network force fields. Electronic Structure, 1 (2). 024002. 2018Das, Akshaya Kumar and Meuwly, Markus. (2018) Kinetic Analysis and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated HemoglobinN. Angewandte Chemie International Edition, 57 (13). pp. 3509-3513. Das, Akshaya Kumar. Molecular interpretation of the structure, dynamics and reactivity of metal complexes and enzymes. 2018, Doctoral Thesis, University of Basel, Faculty of Science. Schmid, Maurus H. and Das, Akshaya Kumar and Landis, Clark R. and Meuwly, Markus. (2018) Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions. Journal of Chemical Theory and Computation, 14 (7). pp. 3565-3578. 2015Jin, Haiyun and Goyal, Puja and Das, Akshaya Kumar and Gaus, Michael and Meuwly, Markus and Cui, Qiang. (2015) Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations. Journal of Physical Chemistry B, 120 (8). pp. 1894-1910. |
