Flexible DMRG-based framework for anharmonic vibrational calculations
We present a novel formulation of the vibrational density matrix renormalization group
(vDMRG) algorithm tailored to strongly anharmonic molecules described by general, high …
(vDMRG) algorithm tailored to strongly anharmonic molecules described by general, high …
Automated preparation of nanoscopic structures: Graph‐based sequence analysis, mismatch detection, and pH‐consistent protonation with uncertainty estimates
Abstract Structure and function in nanoscale atomistic assemblies are tightly coupled, and
every atom with its specific position and even every electron will have a decisive effect on …
every atom with its specific position and even every electron will have a decisive effect on …