Research
Research
Research
Research
760+ 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…
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…
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…
The theory of hyper-Rayleigh scattering optical activity (HRS-OA) spectroscopy has previously been described within the length formulation of the pure electric-dipole and mixed (electric-dipole/magnet…
Artificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set of software packages.…
In this work, we develop a new framework for computing atom-resolved contributions to optical properties based on atoms-in-molecules (AIM) schemes. The formalism is independent of the specific AIM met…
Rare nonadiabatic reactions are a key component of many important molecular processes but are challenging to capture with direct dynamical simulations. In this paper, we combine our recently developed…
We present a computational investigation of the parity-violating (PV) contributions to the vibrational transitions and nuclear magnetic resonance shieldings of helical osmocene. A number of promising …
We present two independent optical methods for absolute primary thermometry using rare-earth-doped nanoparticles. Both approaches rely exclusively on the internal energy levels and population dynamics…
Standard harmonic-to-anharmonic thermodynamic integration (TI) is known to develop a near singularity in the integrand for solids exhibiting diffusive degrees of freedom, such as rotating functional g…
Vibrational spectroscopy provides a powerful connection between molecular dynamics (MD) simulations and experiment, but its routine use in condensed-phase systems remains limited. We introduce mimyria…
The nuclear electric quadrupole moment (NQM) of $^{87}$Sr has recently been revisited using high-precision relativistic atomic calculations [B. Lu et al., Phys. Rev. A 100, 012504 (2019)], indicating …
The rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model for a given applicatio…
Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed, orbital-by-orb…
Progress towards quantum utility in chemistry requires not only algorithmic advances, but also the identification of chemically meaningful problems whose electronic structure fundamentally challenges …
The ability to directly measure radiative-association rate coefficients for reactions between ions and neutral molecules has long challenged chemical physics laboratories, yet radiative association is…
Scalable hydrogen production using proton exchange membrane water electrolyzers depends on overcoming efficiency losses arising from coupled multiphase, multicomponent transport and interfacial phenom…
An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the $N$-centered (Nc) ensemble extension of density functional theory (DFT). It c…
Within the framework of many-body perturbation theory based on Green's functions, the $GW$ approximation has emerged as a pivotal method for computing quasiparticle energies and excitation spectra. Ho…
Degradation mode analysis (DMA) is widely used to decompose capacity fade into loss of lithium inventory (LLI) and loss of active material (LAM) from low-rate voltage-capacity data. Yet the measured t…
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