Research
Research
Research
Research
63+ open-access research outputs.
Machine learning models of chemical bioactivity are increasingly used for prioritizing a small number of compounds in virtual screening libraries for experimental follow-up. In these applications, ass…
The process of preparing heterogeneous catalysts on porous supports includes a drying stage, in which the porous material, impregnated with an aqueous solution of the catalyst precursor, is dried, and…
Experiments have shown that strong coupling between molecular excitations and a mode of a Fabry--P\'erot cavity can significantly alter molecular properties, such as reaction rates and equilibrium con…
Centroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when performed in Cartesian coordinates, CMD shows unphysical artifacts …
Molecular dynamics simulations are widely used across chemistry, physics, and biology, providing quantitative insight into complex processes with atomic detail. However, their limited timescale of a f…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simul…
The ground state and excited state resonance dipole-dipole interaction energy between two elongated conducting molecules are explored. We review the current status for ground state interactions. This …
This study theoretically investigates the angular distribution of core-level photoemission time delay within a molecular frame. This phenomenon can be measured with the advancement of attosecond pulse…
Photo-induced excited-state energy transfer (EET) processes play an important role in the solar energy conversions. The phenylene ethynylene (PE) dendrimers display great potential in improving the ef…
In this work the $\textit{Breit-Hartree}$ interaction, as the lowest order relativistic correction to the $\textit{Coulomb}$ interaction, is extensively analyzed in the framework of relativistic $\tex…
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simpl…
The energy difference between two iso-electronic systems can be accurately approximated by the alchemical first order Hellmann-Feynmann derivative for the averaged Hamiltonian. This approximation is e…
Strong-field light-matter interactions initiate a wide range of phenomena in which the quantumpaths of electronic wavepackets can be manipulated by tailoring the laser field. Among the electronsreleas…
This is the preface to a special issue of the Journal of Physical Organic Chemistry dedicated to an outstanding physical organic chemist, mentor and friend, Barry Carpenter on the occasion of his offi…
Predictive-quality computational modeling of heterogeneously catalyzed reactions has emerged as an important tool for the analysis and assessment of activity and activity trends. In contrast, more sub…
Direct fired supercritical CO2 (sCO2) power cycles allow for the combustion of gaseous fuels under oxyfuel conditions with inherent carbon capture. As the CO2 is captured intrinsically, the efficiency…
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham …
By adopting a perspective informed by contemporary liquid state theory, we consider how to train an artificial neural network potential to describe inhomogeneous, disordered systems. We find that neur…
The performance of gold nanoparticles (NPs) in applications depends critically on the structure of the NP-solvent interface, at which the electrostatic surface polarization is one of the key character…
Atomistic molecular dynamics simulations are used to investigate $^1$H NMR $T_1$ relaxation of water from paramagnetic Gd$^{3+}$ ions in solution at 25$^{\circ}$C. Simulations of the $T_1$ relaxivity …
Free open-access publishing with Google Scholar indexing.
Submission Guide →