The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

Ongoing developments of hardware and software are changing computational spectroscopy
from a strongly specialized research area to a general tool in the inventory of most …

Accuracy and interpretability are often seen as the devil and holy grail in computational
spectroscopy and their reconciliation remains a primary research goal. In the last few …

This article presents the setup and implementation of a graphical user interface (VMS‐Draw)
for a virtual multifrequency spectrometer. Special attention is paid to ease of use, generality …

Intended for advanced readers, this is a review of all relevant techniques for structure
analysis in one handy volume. As such, it provides the latest knowledge on spectroscopic …

The Virtual Multifrequency Spectrometer (VMS) is a tool that aims at integrating a wide range
of computational and experimental spectroscopic techniques with the final goal of disclosing …

In EPR (electron paramagnetic resonance) spectroscopy, computer simulation and least-
squares fitting are essential in extracting quantitative structural and dynamic parameters …

Abstract Computational modeling involving Quantum Mechanics (QM) and Molecular
Mechanics (MM) calculations are widely utilized to unveil the atomic‐molecular properties …

Electron paramagnetic resonance spectroscopy (EPR) is a uniquely powerful technique for
characterizing conformational dynamics at specific sites within a broad range of molecular …

A generalization to arbitrary large amplitude motions of a recent approach to the evaluation
of diffusion tensors [J. Comput. Chem., 2009, 30, 2− 13] is presented and implemented in a …