Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...
The recent investigation of chains of Rydberg atoms has brought back the problem of commensurateincommensurate transitions into the focus of current research. In two-dimensional classical systems or in one-dimensional quantum systems, the commensurate melt ...
Devices fabricated from Soft Magnetic Composites (SMCs) are gaining popularity in research and application. The multiscale characteristics require special attention. Solving the quasi-statics Maxwell’s equations on such devices consumes huge time and memor ...
Institute of Electrical and Electronics Engineers2021
Author summary In nature, many organisms grow in crowded biofilms that protect against stressful conditions, making their control/eradication a challenge. Modeling these microbial systems is a valuable tool for studying the interactions among cells and exp ...
Mesoionic imidazolylidenes are recognized as excellent electron-donating ligands in organometallic and main group chemistry. However, these carbene ligands typically show poor π-accepting properties. We have performed a computational analysis of 71 mesoion ...
