化学物理
This work overviews a new, recent success of phase-field modelling: its application to predicting the evolution of the corrosion front and the associated structural integrity challenges. Despite its important implications for society,…
Infrared vibrational spectroscopy in the gas phase has emerged as a powerful tool to determine complex molecular structures with Angstrom accuracy. Among the different approaches IRMPD (InfraRed Multiple Photon Dissociation), which requires…
O-acetylations are functional modifications which can be found on different hydroxyl groups of glycans and which contribute to the fine tuning of their biological activity. Localizing the acetyl modifications is notoriously challenging in…
We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We…
Water pollution has become a global problem. Sources of wastewater majorly include industrial and commercial sectors. To cater to the exponential increase in clean water, efficient technologies are needed to treat wastewater. Several…
Estimating the rate of rare conformational changes in molecular systems is one of the goals of Molecular Dynamics simulations. In the past decades, a lot of progress has been done in data-based approaches towards this problem. In contrast,…
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of various Moco model systems on structural relaxation and the…
We introduce an individually fitted screened-exchange interaction for the time-dependent Hartree-Fock (TDHF) method and show that it resolves the missing binding energies in polymethine organic dye molecules compared to time-dependent…
Rabi oscillations have long been thought to be out of reach in simulations using time-dependent density functional theory (TDDFT), a prominent symptom of the failure of the adiabatic approximation for non-perturbative dynamics. We present a…
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the…
The results obtained using my computing program are consistent with the values obtained twenty years ago. It also makes me believe that how to obtain particle size information using the Light Scattering technique needs to be reconsidered.…
We realize arbitrary waveform-based control of spin-selective recombination reactions of radical pairs in the low magnetic field regime. To this end, we extend the Gradient Ascent Pulse Engineering (GRAPE) paradigm to allow for optimizing…
Stochastic quantum Liouville equations (SQLE) are widely used to model energy and charge dynamics in molecular systems. The Haken-Strobl-Reineker (HSR) SQLE is a particular paradigm in which the dynamical noise that destroys quantum…
The successful use of molecular dyes for solar energy conversion requires efficient charge injection, which in turn requires the formation of states with sufficiently long lifetimes (e.g. triplets). The molecular structure elements that…
We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description of spin-orbit coupling and dynamic correlation effects in…
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to incrementally approximate electronic structures…
Algebraic diagrammatic construction (ADC) is a computationally efficient approach for simulating excited electronic states, absorption spectra, and electron correlation. Due to their origin in perturbation theory, the single-reference ADC…
Accurate simulations of transient X-ray photoelectron spectra (XPS) provide unique opportunities to bridge the gap between theory and experiment in understanding the photoactivated dynamics in molecules and materials. However, simulating…
Weakly-bound CO2-Rg2 trimers are studied by high resolution (0.002 cm-1) infrared spectroscopy in the region of the CO2 nu3 fundamental band (~2350 cm-1), using a tunable OPO to probe a pulsed supersonic slit jet expansion with an effective…
Electronic structure methods that exploit nonorthogonal Slater determinants face the challenge of efficiently computing nonorthogonal matrix elements. In a recent publication, H. G. A. Burton, J. Chem. Phys. 154, 144109 (2021), I introduced…