Research
Research
Research
Research
1,096+ open-access research outputs.
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…
Zero-field (ZF) nuclear magnetic resonance (NMR) spectroscopy probes scalar J-couplings between nuclei while dispensing with large homogeneous magnetic fields, enabling low-cost and geometrically flex…
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 coupling between propagating surface plasmon polaritons (SPPs) in Au nanostructures and the exciton transitions of cyanine dye J-aggregates has been examined using leakage radiation microscopy. Re…
We extend our recent work on the cavity-modified spin Zeeman effect of an effective spin-1/2-system[J. Chem. Phys. 163, 174307 (2025)] to a relativistic Jahn-Teller scenario under strong light-matter …
We extend our previous symmetrized path-integral molecular dynamics approach to calculate tunneling splittings of molecules in rotationally excited states. In this new formalism, the system is rigorou…
Tensor hypercontraction provides an attractive four-center two-electron repulsion integral format that can lower the scaling of many electronic structure methods while only requiring O(N^2) memory. Ho…
The ultrafast nonlinear optical response of molecular ensembles is fundamentally altered under strong light-matter coupling. To rigorously isolate the genuine many-body contributions, an exact time-do…
Quantitative spectroscopic detection of dibromomethane, CH$_2$Br$_2$, for environmental monitoring, workplace safety, and exoplanetary studies is limited by the lack of accurate absorption cross-secti…
The geometric phase (GP) is a fundamental quantum effect arising from conical intersections (CIs), with profound consequences for vibronic energy levels. Standard imaginary-time path integral molecula…
In multi-dimensional time-resolved spectroscopic experiments, multiple (more than two) short laser pulses with variable pulse delay times are employed for the time-resolved exploration of the photoind…
In this work, we introduce new batching algorithms to effectively handle large contractions encountered in coupled-cluster singles and doubles (CCSD) implementations in Python on the Video Random Acce…
We introduce a reusable geometry-optimization engine in PyBEST for analytic, gradient-driven molecular structure optimization, with particular emphasis on orbital-optimized pair coupled-cluster double…
The analysis of nuclear magnetic resonance parameters, such as the indirect nuclear spin-spin coupling constants, in terms of contributions from localised molecular orbitals is a commonly used approac…
We introduce sbml4md, a newly developed algorithm implemented as a software package to extract parameters of multimode anharmonic Brownian (MAB) models from molecular dynamics (MD) trajectories for si…
TENSO is a versatile and powerful open-source software package for numerically exact simulations of the dynamics of quantum systems immersed in structured thermal environments. It is based on a tree t…
In J. Chem. Phys. 152, 144105 (2020) Lehtola et al introduced the efficient Gaussian-basis representation of Superposition of Atomic Potentials (SAP) which "can be easily implemented in any Gaussian-b…
This work is the second in the series "On the performance of QTP functionals applied to second-order response properties." In the first paper (J. Chem. Phys. 162, 054105, 2025), we demonstrated the go…
How stochastic, microscopic events generate deterministic, macroscopic properties is a fundamental question in physics. We address this question by developing a quantum master equation model for conce…
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (…
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