Fewest-Switches Surface Hopping with Combined Deep Learning Potential and Long Short-Term Memory Network Propagator for Simulating Realistic Photochemical ProcessesFewest-switches surface hopping (FSSH) is the most popular method for simulating photochemical processes of molecular systems. Recently, we have constructed long short-term memory (LSTM) networks as…Zhenxing Zhu, Diandong Tang, Lin Shen et al.·May 22, 2026SaveLearn
Quantum-Accurate Conformational Stabilities and Vibrational Dynamics in Molecules and Proteins with Machine-Learned Force FieldsBiomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular…Sergio Suárez-Dou, Miguel Gallegos, Kyunghoon Han et al.·May 22, 2026SaveLearn
Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting FieldsMapping reaction pathways and transition states (TS) is fundamental to chemistry but computationally expensive at scale. The minimum energy pathway (MEP) dictates reaction rates and mechanisms, yet…Rémi Schlama, Philippe Schwaller·May 21, 2026SaveLearn
Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular SimulationMachine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by…Christoph Brunken, Titouan Cormier, Lucien Walewski et al.·May 21, 2026SaveLearn
pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methodsExplicitly correlated methods such as MP2-F12 and CCSD(F12*) exhibit much faster basis set convergence (asymptotically L-7, with L the highest angular momentum) than orbital-only…Vladimir Fishman, Jan M. L. Martin·May 21, 2026SaveLearn
Dynamic electron correlation energy for multireference wavefunction methods from one- and two-electron reduced density matricesEfficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we…Michał Hapka, Aleksandra Tucholska, Katarzyna Pernal·May 21, 2026SaveLearn
Benchmarking machine-learned interatomic potentials for molecular infrared spectroscopyMachine learning has transformed the field of atomistic simulations by enabling the development of interatomic potentials that are computationally efficient and highly accurate. These advances have…Nitik Bhatia, Ondrej Krejci, Patrick Rinke·May 21, 2026SaveLearn
Quantum-classical solvation hydrodynamics: a Hamiltonian modeling frameworkWe propose a mixed quantum-classical hydrodynamic framework to model short-time inertial effects in the non-adiabatic evolution of a quantum solute coupled to a classical polar solvent. Drawing upon…François Gay-Balmaz, Cesare Tronci·May 21, 2026SaveLearn
Accurate starting points for one-shot G0W0 and Bethe-Salpeter Equation calculations via effective tuning of range-separated hybrid functionalsThe accuracy of one-shot G0W0 and Bethe-Salpeter equation (BSE) calculations depends strongly on the underlying starting-point eigensystem, which is commonly obtained from a mean-field…Aditi Singh, Subrata Jana, Szymon Śmiga·May 21, 2026SaveLearn
Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar CellsThe computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range charge-transfer (CT)…Aditi Singh, Ram Dhari Pandey, Subrata Jana et al.·May 21, 2026SaveLearn
Ensemble Time-Dependent Density Functional TheoryTime-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under…Kimberly J. Daas, Steven Crisostomo, Kieron Burke·May 21, 2026SaveLearn
UniField: RBF-Guided Electron Density Fusion for Enhanced Molecular RepresentationsCurrent 3D geometric molecular representations predominantly focus on discrete atomic skeletons, inherently overlooking the continuous electron density (ED) field that fundamentally governs…Wei Zhang, Kun Li, Jiameng Chen et al.·May 20, 2026SaveLearn
A Force-Kernel Reformulation of the Extended-System Adaptive Biasing Force for Free-Energy CalculationsWe introduce force-kernel extended-system adaptive biasing force (FK-eABF), a force-based kernel reformulation of eABF that replaces the histogram-based mean-force accumulator of conventional eABF…Christopher Kang, Rahul Verma, Aditya Sonpal et al.·May 20, 2026SaveLearn
Information-Theoretic Appraisal of Electron DensitiesWe present an information-theoretic assessment of atomic and molecular densities in the ground state and under a range of physical scenarios--excitation, confinement, and ensemblization. Comparisons…Abdulrahman Y. Zamani, Kevin Carter-Fenk·May 20, 2026SaveLearn
Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersionDensity-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in…Kyle R. Bryenton, Erin R. Johnson·May 20, 2026SaveLearn
PASPT2: a size-extensive and size-consistent partial-active-space multi-state multi-reference second-order perturbation theory for strongly correlated electronsA partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is…Chunzhang Liu, Ning Zhang, Wenjian Liu·May 20, 2026SaveLearn
Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric protonWe present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum…Thomas Spura, Hossam Elgabarty, Thomas D. Kühne·May 19, 2026SaveLearn
Prebiotic magnetite enables chirality-magnetic surface feedbackThe emergence of biomolecular homochirality requires both an initial symmetry-breaking event and a mechanism to amplify and preserve a chiral imbalance. Magnetic minerals have been shown to function…Jose A. P. M. Devienne, Ziwei Liu, Clancy Z. Jiang et al.·May 19, 2026SaveLearn
Application of the aperiodic defect model to a negatively charged monovacancy in phosphoreneWe apply the recently introduced aperiodic defect model (ADM) to a negatively charged monovacancy in a phosphorene monolayer. In contrast to conventional supercell approaches, the ADM treats a single…Charlotte Rickert, Lily Barta, Ernst-Christian Flach et al.·May 19, 2026SaveLearn
Polaron-Polariton Assisted Thermally Activated SuperradianceWe predict an anomalous thermally activated superradiance in molecular aggregates within polaritonic environments. In contrast to free space, the collective emission is enhanced when either the…Yi-Ting Chuang, Liang-Yan Hsu·May 19, 2026SaveLearn
Harnessing AtomisticSkills for Agentic Atomistic ResearchComputational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling…Bowen Deng, Bohan Li, Matthew Cox et al.·May 18, 2026SaveLearn
Importance of nuclear quantum effects on the structure of supercooled water around its liquid--liquid critical pointSupercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally…Michael Beerbaum, Julian Heske, Jure Gujt et al.·May 18, 2026SaveLearn
Cavity-modified exciton-exciton annihilation in disordered molecular systemsRecent experiments have shown contradictory effects of strong light-matter coupling on exciton-exciton annihilation (EEA) in organic molecular systems. In this work, we perform numerical simulations…I. Sokolovskii, B. S. Humphries, J. Blumberger et al.·May 18, 2026SaveLearn
Free-particle Green's function matrix elements over spherical Gaussian and plane-wave-modulated Gaussian basis functionsFree-particle Green's function plays a central role in the theoretical description of electron scattering and autoionization processes in quantum physics and chemistry. Recently, Gaussian basis…Dibyendu Mahato, Wojciech Skomorowski·May 18, 2026SaveLearn
Enhanced Ionic Conductivity of confined Ionic-Liquid in Angstrom-scale 2D channelsUnderstanding ion-transport under molecular confinement is essential for developing next-generation energy technologies, where ionic motion often occurs within nanoscale or angstrom-scale channels.…Jing Yang, Raj Kumar Gogoi, Chen Ming et al.·May 18, 2026SaveLearn