Research
Research
Research
Research
2,651+ 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…
Graph neural network architectures are advantageous for predicting core-electron binding energies which depend on local bond environment effects, as the number of message passing layers defines the to…
Recent advances in combustion science have led to the generation of large volumes of data from high-fidelity simulations, detailed chemical-kinetic calculations and engine-relevant measurements and cr…
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…
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…
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…
Accurate modeling of ion-molecule reaction networks is essential for understanding the chemical evolution of planetary ionospheres, particularly for giant planets where proton-transfer chains drive at…
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…
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 …
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 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 …
An iterative optimization algorithm with MD simulations in the loop is developed and applied to optimize Lennard-Jones (LJ) parameters specific for liquid tri-n-butyl phosphate (TBP). The optimiza…
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. …
Transferable excited-state dynamics offer a route to efficient screening of photophysical behavior across molecular systems, but conventional nonadiabatic simulations remain prohibitively expensive. H…
A path-integral hybrid Monte Carlo approach with enveloping bridging potentials (PIHMC-EBP) is proposed for calculating numerically exact tunneling splittings in molecular systems. The central idea is…
Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict …
Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property p…
Mechanistic understanding and rational design of complex chemical systems depend on fast and accurate predictions of electronic structures beyond individual building blocks. However, if the system exc…
The ethynyl radical cation, CCH$^+$ ($^3\Pi$), offers a unique system for fundamental spectroscopic studies of non-adiabatic effects due to its open-shell linear structure and the presence of a low-ly…
The discovery of new energetic materials is critical for advancing technologies from defense to private industry. However, experimental approaches remain slow and expensive while computational alterna…
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