Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory
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Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems, such as water, which impacts their observed properties with widely varying magnitudes. This review highlights the recent significant developments in the experiment, th ...
The diffusion of protons and hydroxide ions along water wires provides an efficient mechanism for charge transport that is exploited by biological membrane channels and shows promise for technological applications such as fuel cells. However, what is lacki ...
More than 60 years ago, Prof. S. Rusck introduced a coupling model to take into account the interaction of lightning-generated electromagnetic fields with overhead power transmission and distribution lines. The model which assumes that the ground is perfec ...
Institute of Electrical and Electronics Engineers2017
A system scheme is presented, which allows non-reciprocal wave transmission or directional amplification of electromagnetic signals, using a boxed four-node method. Edges represent strong hopping interactions and diagonals stand for weak parametric interac ...
We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods describe both the quantization of vibrational modes as well as tunneling and are applied to the ⋅H + H ...
Due to their very nature, ultrafast phenomena are often accompanied by the occurrence of nonadiabatic effects. From a theoretical perspective, the treatment of nonadiabatic processes makes it necessary to go beyond the (quasi) static picture provided by th ...
Magnetic resonance imaging is widely used in medical diagnosis to obtain anatomical details of the human body in a non-invasive way. Clinical MR scanners typically operate at a static magnetic field strength (B0) of 1.5T or 3T. However, going to higher fie ...
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...
Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...