Research
Research
Research
Research
5,913+ open-access research outputs.
Recent advances in occupancy extrapolation (OE) show that potential of orbital-occupation based energy functions can describe electronic excitations. Here, the OE method in the particle-hole channel i…
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…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significan…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protoco…
Surface hopping (SH) methods are typically employed to simulate ultrafast nonadiabatic processes, but long timescales often remain beyond their reach. To address this, accelerated SH scheme mitigate t…
In the theory of open quantum systems, spectral densities are key quantities for modeling the dynamics and spectroscopic properties of the system under investigation. In the case of light-harvesting c…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitiv…
Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predic…
Retrieving or generating two-dimensional molecular structures on the basis of vibrational spectra has been well demonstrated via deep learning models. However, deciphering three-dimensional molecular …
Electronic final states generated by sudden changes of the Hamiltonian are studied here, with emphasis on nuclear charge variation in $\beta$ decay. A $\lambda$-parametrized family $\hat H(\lambda)$ t…
Vibrational wavepacket dynamics in the ground (X) and excited (B) electronic states of iodine under impulsive-pump/broadband-probe excitation are revisited. A method for accurate chirp correction, nec…
Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In cata…
Volatile methyl siloxanes (VMSs), widely present in consumer and industrial products, have attracted increasing concerns due to their persistence, bioaccumulation behavior, and adverse health effects.…
A time-domain analytic expression for chromatographic peak shapes is derived within a stochastic-diffusive framework that incorporates axial diffusion (molecular and multipath/Eddy), finite initial sp…
Dipolar fluids are known to exhibit complex self-assembly at low temperatures, yet a compact thermodynamic description of their aggregate statistics has remained elusive. Using molecular dynamics simu…
Although electrolyte density measurements have been reported for over a century, employing them to obtain accurate partial molar volume (PMV) profiles as a function of salt concentration has remained …
In molecular liquids such as water, time-delayed influences between microscopic or mesoscopic variables are typically probed using time-correlation functions, which are symmetric under detailed balanc…
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field…
Low-temperature hydrocarbon autooxidation involves radical intermediates whose reactivity depends not only on the stereochemistry of the intermediates themselves, but also on that of the transient spe…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-refer…
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