COF26: A new on-top functional for multiconfiguration pair-density functional theoryMulticonfiguration pair-density functional theory (MC-PDFT) provides an efficient and accurate framework for computing electronic energies in strongly correlated molecular systems, with the quality…Yuhao Chen, Donald G. Truhlar, Xiao He·Jun 5, 2026SaveLearn
Perspective on a challenge: predicting the photochemistry of cyclobutanoneThis Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge was issued to the…Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing et al.·Jun 5, 2026SaveLearn
Prolate spheroidal wave functions enable fast and exponent-aware long-range machine learning interatomic potentialsLong-range interactions such as electrostatics and dispersion remain a central bottleneck for machine learning interatomic potentials (MLIPs), especially in ionic, polar and interfacial systems.…Jiuyang Liang, Libin Lu, Yajie Ji et al.·Jun 4, 2026SaveLearn
Quantum computing for accurate large-scale electronic-structure calculations: DFT-embedded, post-processed quantum-selected configuration interactionWe present a multilevel embedding framework for quantum chemistry calculations on a quantum computer. In our framework, a quantum algorithm treats the strongly correlated active space, while a…Tuan Minh Do, Yuichiro Yoshida, Tomoya Shiota et al.·Jun 4, 2026SaveLearn
Methods for Inferring Interaction Potentials from Cross-Linking Mass Spectrometry DataCross-linking mass spectrometry (XL-MS) has emerged as a powerful quantitative technique for probing intra-protein structural information as well as protein-protein interactions at an unprecedented…Börries von Seggern, Mohsen Sadeghi·Jun 4, 2026SaveLearn
Excited States from Restricted Open Shell Plane-Wave DFTVariational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration approaches often suffer…Michael J. Sahre, Marco Romanelli, Martijn Marsman et al.·Jun 4, 2026SaveLearn
Connection between GW and Extended Coupled ClusterCoupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlation. While CC…Johannes Tölle, Marios-Petros Kitsaras, Andreas Irmler et al.·Jun 4, 2026SaveLearn
Pushing the limits of unconstrained machine-learned interatomic potentialsMachine-learned interatomic potentials (MLIPs) are increasingly used to replace computationally demanding electronic-structure calculations to model matter at the atomic scale. The most commonly used…Filippo Bigi, Paolo Pegolo, Arslan Mazitov et al.·Jun 4, 2026SaveLearn
Non-Equilibrium Stratification in Supercritical CO2The supercritical state of matter is usually described as a continuous phase without sharp boundaries between liquid and gas regions. However, under non-equilibrium conditions, this view breaks down.…Paul Fruton, Emma Lisoir, Happiness Imuetinyan et al.·Jun 4, 2026SaveLearn
Comprehensive Ab Initio Quantum Computations of CO 2-H 2 and CO 2-He Collisional PropertiesWe present comprehensive ab initio fully quantum calculations of CO 2--H 2 and CO 2--He collisional properties. Our framework combines CCSD(T)…Prajwal Niraula, Laurent Wiesenfeld, Nejmeddine Jaïdane et al.·Jun 4, 2026SaveLearn
Toward an affordable density-based measure for the quality of a coupled cluster calculationWe propose two new diagnostics for the degree to which static correlation impacts the quality of a coupled cluster calculation. The first is the change in the Matito static correlation diagnostic…Gregory H. Jones, Kaila E. Weflen, Jan M. L. Martin·Jun 4, 2026SaveLearn
SC3: The Multi-Solvent Solubility Challenge and BenchmarkSolubility prediction is a standard benchmark in computational chemistry, yet multi-solvent models which reportedly approach the experimental-noise ceiling (i.e. the aleatoric limit) are not yet…Vansh Ramani, Har Ashish Arora, Dhairya Kuchhal et al.·Jun 3, 2026SaveLearn
Variational low-energy subspaces for chemically accurate excited statesAccurate electronic excited states are essential for photochemistry, spectroscopy and non-adiabatic molecular dynamics, but high-level calculations often scale steeply and require prior knowledge of…Clemens Giuliani, Rocco Martinazzo, Giuseppe Carleo et al.·Jun 3, 2026SaveLearn
Non-covalent Interactions at cm-1 Accuracy: Data Efficient Physics-Informed Distillation for Machine Learning Interatomic PotentialsFoundation models in atomistic machine learning encode interaction physics across diverse atomic environments, but whether that structure can be transferred when building specialist potentials at…Yulin Shen, Shahzad Akram, Louis Primeau et al.·Jun 3, 2026SaveLearn
DeltaDiff: Training-Free, Physics-Guided Machine Learning for Predicting Mutant Protein StructuresDetermining mutant protein structures is critical for understanding the mechanistic roles of mutations in biochemical processes. However, experimental characterization and conventional theoretical…Yajie Cai, Yanbin Wang, Ming Chen·Jun 3, 2026SaveLearn
Floquet Nonadiabatic Dynamics for Light-Matter Interactions: Recent Advances and Emerging OpportunitiesLight-matter interactions provide versatile routes for probing and controlling chemical reactivity, charge transport, and material properties. Time-periodic external fields can reshape electronic…Jiayue Han, Yu Wang, Vahid Mosallanejad et al.·Jun 3, 2026SaveLearn
Quaternion Dirac--Coulomb--Breit Integral Transformation for Relativistic Four-Component Correlated Electronic Structure TheoryHigh-accuracy correlated four-component relativistic electronic structure methods are typically formulated in terms of integrals over molecular orbital (MO). Consequently, an efficient and scalable…Martijn Oele, Rajat Majumder, Shiv Upadhyay et al.·Jun 3, 2026SaveLearn
Analytic first-order non-adiabatic coupling matrix elements of spin-adapted open-shell time-dependent density functional theoryWhile spin-adapted time-dependent density functional theory (TDDFT) approaches significantly improve the excitation energies and gradients of open-shell molecules, the effect of spin-adaptation on…Xiaoli Wang, Xingwen Wang, Zikuan Wang et al.·Jun 3, 2026SaveLearn
Ab initio derivation of the crystal field parameters for lanthanide ions: The f1 caseThe crystal field theory as explained by Abragam and Bleaney in their landmark 1970 book on transition-ion electron paramagnetic resonance remains a cornerstone in the development of luminescence…Dumitru-Claudiu Sergentu, Gwenhaël Duplaix-Rata, Ionel Humelnicu et al.·Jun 3, 2026SaveLearn
Electron-wave-stimulated mid-infrared emission from graphene-substrate quantum oscillatorsGenerating tunable, high-intensity mid-infrared (MIR) to terahertz (THz) radiation on-chip remains a formidable challenge due to the rigid spectral limits of conventional thermal emitters. While…Sunhwa Hong, Moo Jin Kwak, Yunseok Lee et al.·Jun 3, 2026SaveLearn
An Algebraic-Diagrammatic Construction for Vertex Corrections to the GW Self-EnergyThe G3W2 approximation -- the second-order self-energy beyond GW -- is known to violate some fundamental analytic properties of the self-energy. In particular, its lack of positive…Antoine Marie, Johannes Tölle, Pierre-François Loos·Jun 2, 2026SaveLearn
Quantifying Electronic and Vibronic Contributions to Charge Transfer at the NanoscaleCharge transfer (CT) is governed by complex multiscale dynamics sensitive to environmental factors. In molecules, charge state and vibrational effects shape energy levels, charge distribution, and…Jessica Martinez, Eric Duverger, Michele Pavanello et al.·Jun 2, 2026SaveLearn
Valence Ionization Of Water Clusters Formed Inside Helium NanodropletsThe ionization mechanisms of small H2O/D2O clusters embedded in helium nanodroplets (HNDs) irradiated with extreme ultraviolet photons of energy hν = 21.6 eV are investigated using Penning…Subhendu De, Sivarama Krishnan, Niklas Sheel et al.·Jun 2, 2026SaveLearn
Spin-Dependent Electron Transport through Bacterial Cell Surface Multiheme Electron ConduitsMultiheme cytochromes, located on the bacterial cell surface, function as long-distance (> 10 nm) electron conduits linking intracellular reactions to external surfaces. This extracellular electron…Suryakant Mishra, Sahand Pirbadian, Amit Kumar Mondal et al.·Jun 2, 2026SaveLearn
SEDACS: A Scalable Framework for Complex Chemistry SimulationsGraph-based linear-scaling electronic-structure theory provides a scalable framework for parallel quantum-mechanical molecular dynamics (QMD) simulations by exploiting the nearsightedness of the…Cheng-Han Li, Joshua Finkelstein, Maksim Kulichenko et al.·Jun 2, 2026SaveLearn