136 papers
This study utilizes optical-optical double-resonance spectroscopy with both frequency comb and continuous-wave probes to measure and assign hot-band transitions of ethylene between 3000 cm⁻¹ and 9000 cm⁻¹, providing improved center frequencies and tentative quantum assignments for numerous ladder-type and V-type transitions.
This paper investigates the spectral properties of degree-based weighted adjacency matrices for complete and crown multipartite graphs, characterizes families with three distinct eigenvalues and integral spectra, corrects previous findings on energy changes after edge deletion, and resolves an open problem regarding ISI energy in multipartite graphs.
This study demonstrates that reducing the penetration speed of nails in large-format lithium-ion pouch cells prevents thermal runaway, causing the cells to self-discharge instead, thereby highlighting penetration velocity as a critical factor for improving battery safety protocols.
This study demonstrates that vibrational strong coupling within an optical cavity can significantly enhance product selectivity in post-transition state bifurcation reactions by altering dynamical outcomes through cavity-system and intramolecular energy transfer, thereby establishing cavity quantum electrodynamics as a viable tool for reshaping chemical reaction pathways.
This paper benchmarks various parallelization strategies for flat-histogram Monte Carlo sampling and demonstrates that non-uniform energy domain decomposition offers the most significant performance improvements, providing concrete recommendations for optimizing simulations of complex alloy systems.
This paper presents a minimal synthetic framework for force-responsive hydrogels based on reversible ring-forming polymers, which, as demonstrated by molecular dynamics simulations, exhibit catch bond behavior where bond lifetimes increase under mechanical load, enabling the design of mechanically adaptive materials with tunable durability and responsiveness.
This paper introduces an efficient framework combining the Clausius-Clapeyron equation with the quasi-harmonic approximation to calculate low-temperature phase boundaries with minimal computational cost, demonstrating its accuracy and versatility by constructing the silica phase diagram using both density functional theory and machine-learned interatomic potentials.
This paper proposes a mechanism for electrical uni-directional molecular motors driven by electron current through helical orbitals, introduces a formal definition of helicality to link electronic angular momentum with rotational direction, and predicts that approximate sub-lattice symmetry causes the motor's sense of rotation to remain independent of the current direction.
This paper demonstrates that subspace-based excited state methods like QSE and qEOM suffer from severe instability due to the amplification of sampling errors by the condition number of the overlap matrix, whereas methods like q-sc-EOM that rely on standard eigenvalue equations offer a more robust and suitable alternative for quantum chemistry calculations on noisy quantum devices.
This paper introduces a resource-theoretic framework featuring a "resource impact functional" to establish rigorous, state-independent bounds and operational diagnostics that quantify the maximum influence of initial site-basis coherence on transport performance and spectroscopic readouts in excitonic energy transfer systems.
This paper presents a parallel, GPU-accelerated iQCC method that overcomes classical emulation bottlenecks to simulate 100–124 qubit ruthenium catalysts with superior accuracy to classical benchmarks, effectively pushing the threshold for genuine quantum advantage in chemistry beyond 200 qubits.
This paper presents a computationally efficient method that leverages short unbiased molecular dynamics trajectories and Harmonic Linear Discriminant Analysis (HLDA) to predict how single-point mutations reshape the free-energy landscape of the CLN025 peptide, offering a data-driven approach for engineering biomolecular stability without extensive sampling.
This paper analyzes the coherent-state transformation in quantum electrodynamics coupled cluster theory to demonstrate that extending this transformation to the reference state induces a renormalization of correlation energy and the ground state that breaks origin invariance for charged systems and exhibits a divergent low-frequency limit, unlike the original formulation.
This paper reveals that the (PsH)₂ molecular complex is stabilized by a unique "two-positron gluic bond" driven by quantum correlations between positrons, which manifests as an anomalously strong "super" van der Waals interaction that cannot be explained by mean-field or standard electron-correlation models.
The paper introduces SAP-X2C, a computationally efficient two-component relativistic Hamiltonian that incorporates two-electron picture-change effects via Lehtola's superposition of atomic potentials to achieve accuracy comparable to complex mean-field methods while maintaining size-intensivity for extended systems.
This paper applies the exact factorization formalism to molecular Kohn-Sham density functional theory to derive disentangled marginal and conditional equations that offer new pathways for extending electronic DFT beyond the Born-Oppenheimer approximation while addressing correlations from second-order geometrical derivatives.
This review synthesizes key concepts and theories of electrochemical electron transfer kinetics, emphasizing the integration of atomistic simulations like DFT and MD to characterize solvent dynamics and electronic coupling while critically evaluating the linear response approximation and outlining future directions for advanced multiscale quantum-classical modeling.
MACE4IRmol is an uncertainty-aware foundation model ensemble trained on ~16 million diverse molecular geometries that enables rapid, accurate, and reliable prediction of infrared spectra and related properties across broad chemical space at a fraction of the computational cost of density-functional theory.
This paper introduces NATPS, a novel method that combines the time-reversible Mapping Approach to Surface Hopping (MASH) dynamics with transition path sampling to efficiently simulate rare nonadiabatic events and provide mechanistic insights into photochemical processes while significantly reducing computational costs compared to brute-force approaches.
This paper demonstrates that employing NMR pulse sequences to intentionally slow down polarization transfer, rather than accelerating it, can significantly improve SABRE hyperpolarization yields in systems characterized by high magnetic inequivalence and low chemical exchange rates.