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Integrating machine learning into reactive chemistry, materials discovery, and drug design is revolutionizing the development of novel molecules and materials. Machine Learning Interatomic Potentials (MLIPs) accurately predict energies and…
The stretching and bending vibrations of methane are studied in a local anharmonic model of molecular vibrations. The use of symmetry-adapted operators reduces the eigenvalue problem to block diagonal form. For the 44 observed energies we…
A precise simulation of muons with energies above a TeV is crucial for neutrino telescopes or cosmic ray experiments. To further increase the precision of these simulations, improved cross-section calculations are needed. At these energies,…
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long lasting…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
Excited-state vibrations are crucial for determining photophysical and photochemical properties of molecular compounds. Stimulated Raman scattering can coherently stimulate and probe molecular vibrations with optical pulses, but it is…
We develop a quasiparticle approach to capture the dynamics of open quantum systems coupled to bosonic thermal baths of arbitrary complexity based on the Hierarchical Equations of Motion (HEOM). This is done by generalizing the HEOM…
A virtual vibrational spectrometer, based on efficient software exploring unrestricted Hartree-Fock approximation, has been proposed to perform computational spectroscopy of radicals. The computational device allows obtaining spectra of IR…
Semiclassical approximations for quantum dynamic simulations in complex chemical systems range from rigorously accurate methods that are computationally expensive to methods that exhibit near-classical scaling with system size but are…
I present a Hamiltonian model and a computational method suitable to evaluate structural and thermodynamic properties of helical molecules embedded in crowded environments which may confine the space available to the base pair fluctuations.…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
Polynomial approximations to the inverse of the fermion matrix are used to filter the dynamics of the upper energy scales in HMC simulations. The use of a multiple time-scale integration scheme allows the filtered pseudofermions to be…
Approximated numerical techniques, for the solution of the elastic wave scattering problem over semi-infinite domains are reviewed. The approximations involve the representation of the half-space by a boundary condition described in terms…
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evolution. We focus on the temperature-dependent vibrational…
We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression…
We obtain analytical gravitational waveforms in the frequency-domain for precessing, quasi-circular compact binaries with small spins, applicable, for example, to binary neutron star inspirals. We begin by calculating an analytic solution…
The COMPASS force field has been successfully applied in a large number of materials simulations, including the analysis of structural, electrical, thermal, and mechanical properties of carbon nanoparticles. This force field has been…
Small polycyclic aromatic hydrocarbons and somewhat larger cyano derivatives were detected in the cold dark cloud TMC-1 recently. Their formation from smaller hydrocarbons is not well understood, in part because abundances of many species…
Impacts by small solar system bodies (meteoroids, asteroids, comets and transitional objects) are characterized by a combination of energy dynamics and chemical modification on both terrestrial and small solar system bodies. In this…
The harmonic oscillations of a spring-ball model of benzene-like nanosystems with Hooke's law interactions between nearest, second, and third neighbors are explored. We show that in the cylindrical coordinates the dynamics of this cyclic…