Chemical Physics
The influence of the reduced mass on the results of the approximation by the Morse function of the ground electronic state term potential U(r) of hydrogen molecule nH2 for seven symmetrical isotopologues n = 1-7 is investigated. For each…
Eigenvalue problems and linear systems of equations involving large symmetric matrices are commonly solved in quantum chemistry using Krylov space methods, such as the Davidson algorithm. The preconditioner is a key component of Krylov…
The movement of small particles and molecules through membranes is widespread and has far-reaching implications. Consequently, the development of mathematical models is essential for understanding these processes on a micro level, leading…
Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…
We theoretically investigate polarization-filtered two-photon correlations for the light emitted by a multichromophoric system undergoing excitation transport under realistic exciton-phonon interactions, and subject to continuous incoherent…
A two reference determinant version of the distinguishable cluster with singles and doubles (DCSD) has been developed. We have implemented the two determinant distinguishable cluster (2D-DCSD) and the corresponding traditional 2D-CCSD…
Electronic correlation is a complex many-body effect and the correlation energy depends on the specific electronic structure and spatial distribution of electrons in each atom and molecule. Although the total correlation energy in an atom…
Recently, two-photon fluorescent probes based on anthocyanidins molecules have attracted extensive attention due to their outstanding photophysical properties. However, there are only a few two-photon excited fluorescent probes that really…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational character of excited states. As such, one needs a multi-state…
To simulate a 200 nm photoexcitation in cyclobutanone to the n-3s Rydberg state, classical trajectories were excited from a Wigner distribution to the singlet state manifold based on excitation energies and oscillator strenghts. Twelve…
In this contribution we perform a density matrix renormalization group study of chains of planar rotors interacting via dipolar interactions. By exploring the ground state from weakly to strongly interacting rotors, we find the occurrence…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
It has been experimentally demonstrated that molecular-vibration polaritons formed by strong coupling of a molecular vibration to an infrared cavity mode can significantly modify the physical properties and chemical reactivity of various…
In the recent past, significant research efforts have been put forth to fabricate low-cost noble metal-free substrates for surface-enhanced Raman spectroscopy (SERS) applications. Here we propose semiconducting TiO2 multi-leg nanotubes…
Most photocatalytic and photovoltaic devices operate under broadband, constant illumination. Electron and hole dynamics in these devices, however, are usually measured using ultrafast pulsed lasers in a narrow wavelength range. In this…
Electron energy-loss spectroscopy (EELS) can measure similar information to X-ray, UV-Vis, and IR spectroscopies but with atomic resolution and increased scattering cross sections. Recent advances in electron monochromators have expanded…
Motivated through various applications of the trapping diffusion-influenced reactions theory in physics, chemistry and biology, this paper deals with irreducible Cartesian tensors (ICT) technique within the scope of the generalized method…
A novel, computationally designed, class of triangular-shape organic molecules with an inverted singlet-triplet (IST) energy gap is investigated with the aid of ab initio methods of electronic structure theory. The considered molecular…
Excited atomic nitrogen atoms play an important role in plasma formation in hypersonic shock-waves, as happens during spacecraft reentry and other high velocity vehicle applications. In this study, we have thoroughly studied collision…