Related papers: Semiclassical vibrational spectroscopy with Hessia…
We present a practical, ab initio time-dependent method using Hagedorn wavepackets to efficiently simulate single vibronic level (SVL) fluorescence spectra of polyatomic molecules from arbitrary initial vibrational levels. We apply the…
This paper deals with the critical issue of approximating the pre-exponential factor in semiclassical molecular dynamics. The pre-exponential factor is important because it accounts for the quantum contribution to the semiclassical…
We discuss how dynamical fermion computations may be made yet cheaper by using symplectic integrators that conserve energy much more accurately without decreasing the integration step size. We first explain why symplectic integrators…
We generalise the non-affine theory of viscoelasticity for use with large, well-sampled systems of arbitrary chemical complexity. Having in mind predictions of mechanical and vibrational properties of amorphous systems with atomistic…
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…
Irradiation of a molecular system by an intense laser field can trigger dynamics of both electronic and nuclear subsystems. The lighter electrons usually move on much faster, attosecond time scale but the slow nuclear rearrangement damps…
We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which…
We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling strengths of a large collection of thiolated molecules. The `Gold'…
At room temperature, low frequency vibrations at far-infrared frequencies are thermally excited ($k_B T > h \nu$) and not restricted to harmonic fluctuations around a single potential energy minimum. For folded proteins, these intrinsically…
The article presents the result of an extended in silico experiment on computational vibrational spectroscopy of graphene molecules performed using the virtual vibrational spectrometer UHF VVS, previously proposed in the first part of the…
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is almost…
Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved…
We present two methods to accelerate first-principles structural relaxations, both based on the dynamical matrix obtained from a universal model of springs for bond stretching and bending. Despite its simplicity, the normal modes of this…
An alternative methodology to investigate indirect polyatomic processes with quasi-classical trajectories is proposed, which effectively avoids any binning or weighting procedure while provides rovibrational resolution. Initial classical…
We preform large-scale \emph{ab initio} density functional theory calculations to study the lattice strain and the vibrational properties of colloidal semiconductor core-shell nanoclusters with up to one thousand atoms (radii up to…
We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that…
The role of vibrational excitation of reactants in driving reactions involving polyatomic species has been often studied by means of classical or quasi-classical trajectory simulations. We propose a different approach based on investigation…
Hagedorn wavepackets have been used to compute single vibronic level (SVL) spectra efficiently in model harmonic potentials. To make the Hagedorn approach practical for realistic polyatomic molecules with anharmonicity, here we combine…
In this article we present a machine learning model to obtain fast and accurate estimates of the molecular Hessian matrix. In this model, based on a random forest, the second derivatives of the energy with respect to redundant internal…
This study presents a frequency-domain, Hessian-free ray-Born inversion method for quantitative ultrasound tomography, extending the author's previous Hessian-based approach. Both approaches model acoustic wave propagation using a ray-based…