Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theoryA multicomponent second-order Mller-Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear-electronic orbital (CNEO) framework from a multicomponent…Gabrielle B. Tucker, Kurt R. Brorsen·Feb 10, 2026SaveLearn
Field-driven Ion Pairing Dynamics in Concentrated ElectrolytesWe investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M LiPF6 in water and…Seokjin Moon, David T. Limmer·Feb 10, 2026SaveLearn
Cavity Quantum Electrodynamics Ring Coupled Cluster and the Random Phase ApproximationIt is well known that the ground-state correlation energy from the particle-hole channel of the random phase approximation (RPA) is formally equivalent to that from a simplified coupled cluster…A. Eugene DePrince, Stephen H. Yuwono, Henk Eshuis·Feb 10, 2026SaveLearn
Multilevel DFT Response TheoryWe present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach…Alberto Barlini, Julien Bloino, Henrik Koch et al.·Feb 10, 2026SaveLearn
AgentCAT: An LLM Agent for Extracting and Analyzing Catalytic Reaction Data from Chemical Engineering LiteratureThis paper presents a large language model (LLM) agent named AgentCAT, which extracts and analyzes catalytic reaction data from chemical engineering papers, %and supports natural language based…Wei Yang, Zihao Liu, Tao Tan et al.·Feb 10, 2026SaveLearn
NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set TransformersNuclear Magnetic Resonance (NMR) spectroscopy is fundamental for molecular structure elucidation, yet interpreting spectra at scale remains time-consuming and highly expertise-dependent. While recent…Liujia Yang, Zhuo Yang, Jiaqing Xie et al.·Feb 10, 2026SaveLearn
Theory for enzymatic degradation of semi-crystalline polymer particlesIn enzymatic recycling or biodegradation of semi-crystalline plastic waste, crystalline spherulites embedded into an amorphous matrix hinder and slow down depolymerisation. When the enzymatic…Michael Schindler, Hernan Garate, Ludwik Leibler·Feb 10, 2026SaveLearn
Colloidal logic-gate circuits can process environmental signals and autonomously perform tasksCooperative collective dynamics is a principal determinant of the ability of synthetic micromotors to perform specific functions. However, realizing controllable and predictable collective behavior…Jiang-Xing Chen, Jia-Qi Hu, Raymond Kapral·Feb 9, 2026SaveLearn
Influence of octupole field on quadrupole mass filter performance in the second stability zoneRadial asymmetry in a quadrupole mass filter (QMF), introduced by symmetric displacement of a diagonally opposite rod pair, modifies the confinement potential and alters the ion stability…Anushree Dutta, Pintu Mandal, Nabanita Deb·Feb 9, 2026SaveLearn
Charge Transfer with a Spin. II: A Framework for Diabatization which Localizes Charge and SpinWe investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the presence of spin-orbit…Alok Kumar, Zhen Tao, Zuxin Jin et al.·Feb 8, 2026SaveLearn
Charge Transfer with a Spin. I: A Generalized CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit CouplingWe present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence…Alok Kumar, Zhen Tao, Joseph E. Subotnik et al.·Feb 8, 2026SaveLearn
The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe MoleculesMany molecules' vibrational frequencies are sensitive to intermolecular electric fields, enabling them to probe the field in complex molecular environments. However, it is often unclear whether the…R. Allen LaCour, Ruoqi Zhao, Teresa Head-Gordon·Feb 7, 2026SaveLearn
Photoluminescent registration of fullerite C60 derivatives during chemical interaction with H2 and N2 moleculesSingle crystals of C60 saturated with molecular hydrogen and nitrogen were studied using the spectral-luminescent method of registration in the quantum counting mode at a low temperature of 20…Victor Zoryansky, Peter Zinoviev, Yuri Semerenko·Feb 7, 2026SaveLearn
Efficient, Equivariant Predictions of Distributed Charge ModelsA machine learning (ML) based equivariant neural network for constructing distributed charge models (DCMs) of arbitrary resolution, DCM-net, is presented. DCMs efficiently and accurately model the…Eric D. Boittier, Markus Meuwly·Feb 6, 2026SaveLearn
Mimyria: Machine learned vibrational spectroscopy for aqueous systems made simpleVibrational spectroscopy provides a powerful connection between molecular dynamics (MD) simulations and experiment, but its routine use in condensed-phase systems remains limited. We introduce…Philipp Schienbein·Feb 6, 2026SaveLearn
Molecular origin of 31P-NMR chemical shifts of phosphate groups with bivalent counter ionsThe electrostatic interactions of phosphate groups and counter ions critically affect the structure, function and reactivity of DNA or RNA. We present a joint experimental-theoretical investigation…Leo Christanell, Karl-Jakob König, Julian Holzinger et al.·Feb 6, 2026SaveLearn
Systematic incorporation of nuclear quantum effects into atomistic simulations by smoothed trajectory analysisNuclear quantum effects (NQEs) play an essential role in many atomistic systems, yet their explicit inclusion in molecular simulations remains challenging. Path-integral molecular dynamics (PIMD)…Ádám Madarász, Bence Balázs Mészáros, János Daru·Feb 6, 2026SaveLearn
tmQM-RDF Dataset: a Knowledge Graph Representing Transition Metal ComplexesTransition Metal Complexes (TMCs) have wide-ranging practical utility in chemistry, with possible applications that range from catalysis to medicinal chemistry. The study of TMCs and their properties…Luca Cibinel, Trond Linjordet, Johan Pensar et al.·Feb 6, 2026SaveLearn
Electron-Informed Coarse-Graining Molecular Representation Learning for Real-World Molecular PhysicsVarious representation learning methods for molecular structures have been devised to accelerate data-driven chemistry. However, the representation capabilities of existing methods are essentially…Gyoung S. Na, Chanyoung Park·Feb 6, 2026SaveLearn
Kohn-Sham density encoding rescues coupled cluster theory for strongly correlated moleculesCoupled cluster theory with a Kohn-Sham reference (KS-CC) can dramatically outperform its Hartree-Fock counterpart for strongly correlated systems, but the origin of these improvements has remained…Abdulrahman Y. Zamani, Barbaro Zulueta, Andrew M. Ricciuti et al.·Feb 5, 2026SaveLearn
Optimization of random phase approximation calculations for improved energies of molecules, solids, and surfacesWe present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA. The method employs an empirically constructed hybrid functional to generate DFT…Neung-Kyung Yu, Johannes Voss, Andrew J. Medford·Feb 4, 2026SaveLearn
El Agente Quntur: A research collaborator agent for quantum chemistryQuantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application of quantum…Juan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo et al.·Feb 4, 2026SaveLearn
El Agente Estructural: An Artificially Intelligent Molecular EditorWe present El Agente Estructural, a multimodal, natural-language-driven geometry-generation and manipulation agent for autonomous chemistry and molecular modelling. Unlike molecular generation or…Changhyeok Choi, Yunheng Zou, Marcel Müller et al.·Feb 4, 2026SaveLearn
Reducing the Cost of Unitary Coupled Cluster via Active Space PartitioningUnitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical…Prateek Vaish, Brenda Rubenstein·Feb 4, 2026SaveLearn
Beyond Learning on Molecules by Weakly Supervising on MoleculesMolecular representations are inherently task-dependent, yet most pre-trained molecular encoders are not. Task conditioning promises representations that reorganize based on task descriptions, but…Gordan Prastalo, Kevin Maik Jablonka·Feb 4, 2026SaveLearn