HEOM-Based Numerical Framework for Quantum Simulation of Two-Dimensional Vibrational Spectra in Molecular Liquids (HEOM-2DVS)The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal excitation, quantum…Ryotaro Hoshino, Yoshitaka Tanimura·Jan 28, 2026SaveLearn
SITH: A Quantum-Chemical Framework for Predicting Bond Destabilization in Stretched MoleculesMechanical forces can selectively destabilize chemical bonds of molecular systems, particularly in biological and synthetic polymers. While experimental and theoretical methods have advanced our…Daniel Sucerquia, Mikaela Farrugia, Andreas Dreuw et al.·Jan 28, 2026SaveLearn
Spectroscopic Detection and Characterization of Cyanooxomethylium, NCCO+Cyanooxomethylium, NCCO+, a fundamental linear acylium ion, has been observed spectroscopically for the first time using action spectroscopy in ion trap apparatuses. A first low-resolution…Marcel Bast, Julian Böing, Thomas Salomon et al.·Jan 28, 2026SaveLearn
Resonant Coupling Between Electromagnetic Waves and Protein Conformational Dynamics Revealed by Molecular Dynamics SimulationsThe biological effects of electromagnetic fields on proteins remain controversial beyond well-established thermal mechanisms, particularly with respect to frequency-dependent responses. Here, we…Jiafei Chen, Yuanyuan Feng, Jingzhi Feng et al.·Jan 28, 2026SaveLearn
Quantum statistics from classical simulations via generative Gibbs samplingAccurate simulation of nuclear quantum effects is essential for molecular modeling but expensive using path integral molecular dynamics (PIMD). We present GG-PI, a ring-polymer-based framework that…Weizhou Wang, Xuanxi Zhang, Jonathan Weare et al.·Jan 28, 2026SaveLearn
Aufbau Suppressed Coupled Cluster Theory for Doubly Excited StatesWe generalize the Aufbau suppressed coupled cluster formalism into the realm of doubly excited states by deriving, implementing, and testing a wave function initialization strategy that allows the…Qasim Javed, Harrison Tuckman, Eric Neuscamman·Jan 27, 2026SaveLearn
Locally Scaled Self-Interaction Corrected Energy Functionals with Complex Optimal OrbitalsWe present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC…Jukka John, Hlynur Guðmundsson, Iðunn Björg Arnaldsdóttir et al.·Jan 27, 2026SaveLearn
Orthogonally Constrained CASSCF Framework: Newton-Raphson Orbital Optimization and Nuclear GradientsIn a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for…Loris Delafosse, Vincent Robert, Saad Yalouz·Jan 27, 2026SaveLearn
Nucleophilic substitution at silicon under vibrational strong coupling: Refined insights from a high-level ab initio perspectiveWe study the bimolecular nucleophilic substitution (SN2) reaction of 1-phenyl-2-trimethylsilylacetylene (PTA) under vibrational strong coupling (VSC) from the perspective of high-level ab…Niels-Ole Frerick, Michael Roemelt, Eric W. Fischer·Jan 26, 2026SaveLearn
Refinement and Performance Benchmark for Range-Separated Water Force FieldIn our previous work, we developed a CCSD(T)-level range-separated water force field that combines the power of physics-driven and machine learning models. However, it was found that expensive…Qian Gao, Junmin Chen, Kuang Yu·Jan 26, 2026SaveLearn
Advances in ion-doping of Ca-Mg silicate bioceramics for bone tissue engineeringThe use of bioceramics as hard tissue substitutes is extensive due to their excellent biocompatible and osteogenic behaviors. Among various bioceramics, Ca-Mg silicates are unique from the viewpoints…Ashkan Namdar, Erfan Salahinejad·Jan 25, 2026SaveLearn
Universal rapid machine learning models for predicting unconvoluted and convoluted X-ray Absorption SpectraX-ray absorption near edge structure (XANES) is an essential tool for elucidating the atomic-scale, local three-dimensional (3D) structure of given materials and molecules. The rapid computation of…Fei Zhan, Zhi Geng·Jan 24, 2026SaveLearn
A combined criterion of surface free energy and roughness to predict the wettability of non-ideal low-energy surfacesThe significance of wettability between solid and liquid substances in different fields encourages scientists to develop accurate models to estimate the resultant apparent contact angles. Surface…Majid Shaker, Erfan Salahinejad·Jan 23, 2026SaveLearn
Simulating Electron Dynamics with GPU-Accelerated Real-Time Tamm-Dancoff ApproximationTime-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties.…Thomas Knoll, Benjamin G. Levine·Jan 23, 2026SaveLearn
Coarse-Grained Geometric Quantum Dynamics in the Tensor Network RepresentationQuantum geometrical molecular dynamics provides a quantum geometric picture for understanding reactive dynamics, especially excited-state conical intersection dynamics, and also a numerically exact…Mo Sha, Bing Gu·Jan 23, 2026SaveLearn
Algebraic Geometry for Spin-Adapted Coupled Cluster TheoryWe develop and numerically analyze an algebraic-geometric framework for spin-adapted coupled-cluster (CC) theory. Since the electronic Hamiltonian is SU(2)-invariant, physically relevant quantum…Fabian M. Faulstich, Svala Sverrisdóttir·Jan 23, 2026SaveLearn
ChemNavigator: Agentic AI Discovery of Design Rules for Organic PhotocatalystsThe discovery of high-performance organic photocatalysts for hydrogen evolution remains limited by the vastness of chemical space and the reliance on human intuition for molecular design. Here we…Iman Peivaste, Ahmed Makradi, Salim Belouettar·Jan 23, 2026SaveLearn
Beyond the Training Domain: Robust Generative Transition State Models for Unseen ChemistryTransition states (TSs) govern the rates and outcomes of chemical reactions, making their accurate prediction a central challenge in computational chemistry. Although recent machine-learning models…Samir Darouich, Jacob W. Toney, Weiliang Luo et al.·Jan 23, 2026SaveLearn
Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular SimulationsThe rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model for a given…Peter Eastman, Evan Pretti, Thomas E. Markland·Jan 22, 2026SaveLearn
Electron Transfer, Diabatic Couplings and Vibronic Energy Gaps in a Phase Space Electronic Structure FrameworkWe investigate the well-known Shin-Metiu model for an electronic crossing, using both a standard Born-Huang (BH) framework and a novel phase space (PS) electronic Hamiltonian framework. We show that…Zain Zaidi, Xuezhi Bian, Joseph E. Subotnik·Jan 22, 2026SaveLearn
The Illusion of Simplicity: The Dramatic Failure of Koopmans Theorem for Antioxidants in Solvents -- The Ascorbic Acid ParadigmAntioxidants operate in biological environments where solvent effects dramatically alter their redox properties. Using ascorbic acid (vitamin C) as a paradigmatic example, we present a comprehensive…Ioan Bâldea·Jan 22, 2026SaveLearn
Enhanced Representation-Based Sampling for the Efficient Generation of Datasets for Machine-Learned Interatomic PotentialsIn this work, we present Enhanced Representation-Based Sampling (ERBS), a novel enhanced sampling method designed to generate structurally diverse training datasets for machine-learned interatomic…Moritz René Schäfer, Johannes Kästner·Jan 22, 2026SaveLearn
Response of fluorescent molecular rotors in ternary macromolecular mixturesFor a few decades, Fluorescent Molecular Rotors have been commonly employed as local probes of microviscosity in complex materials. However, without proper calibration, relating microviscosity to a…Mingshan Chi, Anh-Thy Bui, Pierre Lidon et al.·Jan 22, 2026SaveLearn
Unifying reciprocal and real space atomic dynamics in dilute gasesIn solids, quanta of atomic vibrations are identified in reciprocal space by their frequency and wavevector as phonons. At the opposite end of the matter spectrum, dynamics of dilute gases is…Jaeyun Moon·Jan 21, 2026SaveLearn
Regularity Priors for the Linear Atomic Cluster ExpansionMachine-learned interatomic potentials enable large systems to be simulated for long time scales at near ab-initio accuracy. This accuracy is achieved by fitting extremely flexible model…James P. Darby, Joe D. Morrow, Albert P. Bartók et al.·Jan 21, 2026SaveLearn