Research
Research
Research
Research
1,659+ open-access research outputs.
Several recent methods have shown that it is possible to compute rate constants of very slow biomolecular processes using simulations where a time-dependent bias is added along one or several collecti…
Binary mixtures of two dimensional, site-based models of alcohols are investigated by computer simulations, with a focus on ideal mixing, local clustering and miscibility trends. Four representative s…
The performance of a quadrupole mass filter (QMF) is highly sensitive to deviations from ideal electrode geometry. In this work, we investigate the effect of small inward and outward tilting of cylind…
The determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becomes very expensive as…
The solvation free energy (SFE) of molecules and ions is a fundamental property governing their solvation behavior and solubility. Molecular simulations offer a route to compute SFEs using alchemical …
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to oth…
In this paper, we develop a class of antisymmetrized geminal power configuration interaction (AGP-CI) wave functions that extend the AGP framework by incorporating inter-geminal correlations through a…
The dynamics of water in electrolyte solutions exhibits a striking, ion-specific anomaly: the diffusion coefficient of water is enhanced relative to the neat liquid in chaotropic CsI solutions, yet su…
We introduce a simulation technique to compute the free energy difference between two hydrate structures of different stoichiometry connected to a reservoir of gas molecules at a prescribed pressure. …
We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) dataset, a set of density functional theory (DFT) properties for 159k experimentally characterized mononuclear transition metal comp…
The correlation discrete variable representation (CDVR) enables efficient quantum dynamics calculation with the multi-layer multi-configurational time-dependent Hartree (MCTDH) approach on general pot…
In light of major developments over the past decades in both quantum computing and simulations on classical hardware, it is a serious challenge to identify a real-world problem where quantum advantage…
After melting, at ambient pressure, the density of water continues to increase with temperature until it reaches a maximum around 4 {\deg}C. For nearly a century, this phenomenon has been qualitativel…
We recently introduced a new theoretical description of Landau--Zener--St\"{u}ckelberg--Majorana (LZSM) transitions that accounts for both adiabatic and spin-dephasing losses during sweeps through res…
Per- and polyfluoroalkyl substances are a class of synthetic chemical compounds widely used as coatings to lower surface energies. Yet the microscopic mechanisms of their weak interaction with water a…
We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as …
Previous research based on electronic structure calculations and molecular dynamics (MD) simulations have demonstrated that graphdiyne (GDY) is a very suitable two-dimensional membrane for the separat…
We present a theoretical investigation on the electronic structure and properties of radium monochalcogenides, with chalcogens O, S, and Se, as well as the ionic species RaO +/-. Our approach combines…
Nonlinear spectroscopy provides a unique perspective to understand time-resolved molecular dynamics under vibrational strong coupling (VSC). Herein, equilibrium-nonequilibrium cavity molecular dynamic…
The transient time correlation function method (TTCF) has emerged as a powerful methodology for accurately probing systems at low shear rates. In the present study, TTCF was used to evaluate the shear…
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