Twin-Space Representation of Classical Mapping Model in the Constraint Phase Space Representation: Numerically Exact Approach to Open Quantum SystemsThe constraint coordinate-momentum phase space (CPS) has recently been developed to study nonadiabatic dynamics in gas-phase and condensed-phase molecular systems. Although the CPS…Jiaji Zhang, Jian Liu, Lipeng Chen·Feb 12, 2025SaveLearn
Automated Microsolvation for Minimum Energy Path Construction in SolutionDescribing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational sampling. For…Paul L. Türtscher, Markus Reiher·Feb 11, 2025SaveLearn
The Evolution of Machine Learning Potentials for Molecules, Reactions and MaterialsRecent years have witnessed the fast development of machine learning potentials (MLPs) and their widespread applications in chemistry, physics, and material science. By fitting discrete ab initio…Junfan Xia, Yaolong Zhang, Bin Jiang·Feb 11, 2025SaveLearn
Spin dependent fluorescence mediated by anti-symmetric exchange in triplet exciton pairsSinglet fission and triplet-triplet annihilation (TTA) are spin-dependent phenomena critical to optoelectronics. The dynamics of spin populations during geminate triplet pair separation are crucial…Yan Sun, M. Monteverde, V. Derkach et al.·Feb 10, 2025SaveLearn
The Ridge Integration Method and its Application to Molecular Sieving, Demonstrated for Gas Purification via Graphdiyne MembranesEyring theory provides a convenient approximation to the rate of a chemical reaction, as it uses only local information evaluated near extremal points of a given potential energy surface. However, in…Christian W. Binder, Johannes K. Krondorfer, Andreas W. Hauser·Feb 10, 2025SaveLearn
Transferability and interpretability of vibrational normalizing-flow coordinatesThe choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recently proposed…Emil Vogt, Álvaro Fernández Corral, Yahya Saleh et al.·Feb 10, 2025SaveLearn
Quadrupolar NMR Relaxation as a Local Probe of Collective Dynamics in Aqueous Alcaline and Alcaline-Earth Chlorides SolutionsWhile nuclear magnetic resonance (NMR) provides valuable insights into the local environment of many nuclei, the unambiguous interpretation of the signal in terms of microscopic dynamics is often…Matthieu Wolf, Iurii Chubak, Benjamin Rotenberg·Feb 10, 2025SaveLearn
OpenMM-MiMiC Interface for Efficient and Flexible Multiscale SimulationsMiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new interface with OpenMM to…Andrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen et al.·Feb 10, 2025SaveLearn
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and OpportunitiesThe development of artificial intelligence (AI) techniques has brought revolutionary changes across various realms. In particular, the use of AI-assisted methods to accelerate chemical research has…Hu Ding, Pengxiang Hua, Zhen Huang·Feb 9, 2025SaveLearn
Teacher-student training improves accuracy and efficiency of machine learning interatomic potentialsMachine learning interatomic potentials (MLIPs) are revolutionizing the field of molecular dynamics (MD) simulations. Recent MLIPs have tended towards more complex architectures trained on larger…Sakib Matin, Alice E. A. Allen, Emily Shinkle et al.·Feb 7, 2025SaveLearn
Spin-free orbital entropy, mutual information, and correlation analysisOrbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital (e.g.…Jiri Pittner·Feb 7, 2025SaveLearn
Machine-Learning Interatomic Potentials for Long-Range SystemsMachine-learning interatomic potentials have emerged as a revolutionary class of force-field models in molecular simulations, delivering quantum-mechanical accuracy at a fraction of the computational…Yajie Ji, Jiuyang Liang, Zhenli Xu·Feb 7, 2025SaveLearn
The Conundrum of Diffuse Basis Sets: A Blessing for Accuracy yet a Curse for SparsityDiffuse atomic orbital basis sets have proven to be essential to obtain accurate interaction energies, especially in regard to non-covalent interactions. However, they also have a detrimental impact…Henryk Laqua, Linus Bjarne Dittmer, Martin Head-Gordon·Feb 7, 2025SaveLearn
Long-Lived Electronic Coherences from First PrinciplesElectronic coherences can be leveraged to control molecular dynamics, but such control is limited by ultrafast decoherence driven by coupling between electronic excitations and molecular vibrations.…Jiří Suchan, Benjamin G. Levine·Feb 6, 2025SaveLearn
Retro-Rank-In: A Ranking-Based Approach for Inorganic Materials Synthesis PlanningRetrosynthesis strategically plans the synthesis of a chemical target compound from simpler, readily available precursor compounds. This process is critical for synthesizing novel inorganic…Thorben Prein, Elton Pan, Sami Haddouti et al.·Feb 6, 2025SaveLearn
NepoIP/MM: Towards Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization EffectsMachine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting growing attention in biophysics.…Ge Song, Weitao Yang·Feb 5, 2025SaveLearn
Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular DynamicsWe present a framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics…Rae A. Corrigan Grove, Kevin G. Kleiner, Joshua Finkelstein et al.·Feb 4, 2025SaveLearn
Excited States of the Uniform Electron GasThe uniform electron gas (UEG) is a cornerstone of density-functional theory (DFT) and the foundation of the local-density approximation (LDA), one of the most successful approximations in DFT. In…Pierre-François Loos·Feb 4, 2025SaveLearn
Molecular Pseudorotation in Phthalocyanines as a Tool for Magnetic Field Control at the NanoscaleMetal phthalocyanines, a highly versatile class of aromatic, planar, macrocyclic molecules with a chelated central metal ion, are topical objects of ongoing research and particularly interesting due…Raphael Wilhelmer, Matthias Diez, Johannes K. Krondorfer et al.·Feb 4, 2025SaveLearn
Two-dimensional fluorescence spectroscopy with quantum entangled photons and time- and frequency-resolved two-photon coincidence detectionRecent theoretical studies in quantum spectroscopy have emphasized the potential of non-classical correlations in entangled photon pairs for selectively targeting specific nonlinear optical processes…Yuta Fujihashi, Ozora Iso, Ryosuke Shimizu et al.·Feb 4, 2025SaveLearn
Variational path sampling of rare dynamical eventsThis article reviews the concepts and methods of variational path sampling. These methods allow computational studies of rare events in systems driven arbitrarily far from equilibrium. Based upon a…Aditya N. Singh, Avishek Das, David T. Limmer·Feb 3, 2025SaveLearn
Enhancing the Computational Efficiency of the DoNOF Program through a New Orbital Sorting SchemeThis work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and…Élodie Boutou, Juan Felipe Huan Lew-Yee, Jose Maria Mercero et al.·Feb 3, 2025SaveLearn
Derivation and thermodynamically consistent coupling of a Debye-H\"uckel type energy to a steric electrolyte model and application to the apparent molar volume and phase boundariesWe derive a Debye-H\"uckel-like model of the electric ion-ion interaction for non-constant dielectric susceptibility, which does not depend on any kind of charging process due to its foundation in…Wolfgang Dreyer, Rüdiger Müller·Feb 3, 2025SaveLearn
Electrochemical CO2 capture with pH-independent redox chemistryCapture of anthropogenic CO2 is critical for mitigating climate change, and reducing the energy cost is essential for wide-scale deployment. Solubility of inorganic carbon in aqueous solutions…Sang Cheol Kim, Marco Gigantino, John Holoubek et al.·Feb 3, 2025SaveLearn
Attention-Based Functional-Group Coarse-Graining: A Deep Learning Framework for Molecular Prediction and DesignMachine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient…Ming Han, Ge Sun, Juan J. de Pablo·Feb 2, 2025SaveLearn