The relationship between the equations used in the atomic pair distribution function (PDF)
method and those commonly used in small-angle-scattering (SAS) analyses is explicitly …

The validity of the commonly used quantum corrections for mapping a classically predicted
thermal conductivity onto a corresponding quantum value are assessed by self-consistently …

In this work we discuss the generally applicable Wigner sampling and introduce a new,
simplified Wigner sampling method, for computationally effective modeling of molecular …

Evolution with energy dissipation can be used to obtain the ground state of a quantum-
mechanical system. This dissipation is introduced in the quantum trajectory framework by …

The study presents an algorithm, ParSCAPE, for model-independent extraction of peak
positions and intensities from atomic pair distribution functions (PDFs). It provides a …

The problem of computation of interatomic distance distributions is considered in the context
of gas electron diffraction method. A new theoretical approach has been developed for …

Here, we present a general framework for computing the infrared anharmonic vibrational
spectra of polyatomic molecules using Born–Oppenheimer molecular dynamics (BOMD) …

Computer modeling is playing an increasingly important role in investigations of the thermal
transfer properties of carbon nanotube (CNT) materials. The complex and inherently …

The ability to engineer materials on the nanoscale has given rise to the possibility of tailoring
material properties such as the thermal conductivity. The alteration of the thermal properties …

Molecular dynamics based on classical equations of motion is a highly useful tool of
simulating behavior and properties of large molecular systems. With the growing capabilities …