Combining the Maximum Overlap Method with Multiwavelets for Core-Ionisation Energy CalculationsWe present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structure of both the…Niklas Göllmann, Matthew R. Ludwig, Peter Wind et al.·Apr 17, 2025SaveLearn
Diagrammatic Simplification of Linearized Coupled Cluster TheoryLinearized Coupled Cluster Doubles (LinCCD) often provides near-singular energies in small-gap systems that exhibit static correlation. This has been attributed to the lack of quadratic T22 terms…Kevin Carter-Fenk·Apr 16, 2025SaveLearn
Lifelong Machine Learning Potentials for Chemical Reaction Network ExplorationsRecent developments in computational chemistry facilitate the automated quantum chemical exploration of chemical reaction networks for the in-silico prediction of synthesis pathways, yield, and…Marco Eckhoff, Markus Reiher·Apr 16, 2025SaveLearn
Anharmonic infrared spectra of cationic pyrene and superhydrogenated derivativesStudying the anharmonicity in the infrared (IR) spectra of polycyclic aromatic hydrocarbons (PAHs) at elevated temperatures is important to understand vibrational features and chemical properties of…Zeyuan Tang, Frederik G. Doktor, Rijutha Jaganathan et al.·Apr 16, 2025SaveLearn
Gas-solid Reaction Dynamics on Li6PS5Cl Surfaces: A Case Study of the Influence of CO2 and CO2/O2 Atmospheres Using AIMD and MLFF SimulationsIn recent years, rapid progress has been made in solid-state lithium batteries. Among various technologies, coating the surface of electrodes or electrolytes has proven to be an effective method to…Zicun Li, Xinguo Ren, Jinbin Li et al.·Apr 16, 2025SaveLearn
Ammonia Synthesis under Ambient Conditions: Insights into Water-Nitrogen-Magnetite InterfacesNew routes for transforming nitrogen into ammonia at ambient conditions would be a milestone toward an energy efficient and economically attractive production route in comparison to the traditional…Sruthy K. Chandy, Mauricio Lopez Luna, Nykita Z. Rustad et al.·Apr 15, 2025SaveLearn
Can Charge Transfer Across C-H...O Hydrogen Bonds Stabilize Oil Droplets in Water?Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil charge is currently…Ruoqi Zhao, Hengyuan Shen, R. Allen LaCour et al.·Apr 15, 2025SaveLearn
Similarity Constrained CC2 for Efficient Coupled Cluster Nonadiabatic DynamicsDespite their high accuracy, standard coupled cluster models cannot be used for nonadiabatic molecular dynamics simulations because they yield unphysical complex excitation energies at conical…Leo Stoll, Sara Angelico, Eirik F. Kjønstad et al.·Apr 15, 2025SaveLearn
Tracing long-lived atomic coherences generated via molecular conical intersectionsAccessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical intersections (CIs),…Patrick Rupprecht, Francesco Montorsi, Lei Xu et al.·Apr 14, 2025SaveLearn
Influence of excitonic coupling, static disorder, and coherent dynamics in action-2D electronic spectroscopy of a molecular dimer modelWe investigate the spectral features of Action-2D Electronic Spectroscopy (A-2DES) in a molecular dimer model across different regimes of excitonic coupling. By explicitly including a second-excited…Matteo Bruschi, Roberto Zambon, Federico Gallina et al.·Apr 14, 2025SaveLearn
Molecular Learning DynamicsWe apply the physics-learning duality to molecular systems by complementing the physical description of interacting particles with a dual learning description, where each particle is modeled as an…Yaroslav Gusev, Vitaly Vanchurin·Apr 14, 2025SaveLearn
Evidence for electron spin-torsion coupling in the rotational spectrum of the CH3CO radicalOpen-shell non-rigid molecular systems exhibiting an internal rotation are likely candidates for a coupling between the spin angular momentum of the unpaired electron and the torsional motion. This…Laurent H. Coudert, Olivier Pirali, Marie-Aline Martin-Drumel et al.·Apr 14, 2025SaveLearn
Mechanistic Modeling of Lipid Nanoparticle (LNP) Precipitation via Population Balance Equations (PBEs)Lipid nanoparticles (LNPs) are precisely engineered drug delivery carriers commonly produced through controlled mixing processes, such as nanoprecipitation. Since their delivery efficacy greatly…Sunkyu Shin, Cedric Devos, Aniket Pradip Udepurkar et al.·Apr 12, 2025SaveLearn
Nonadiabatic Dynamics with Constrained Nuclear-Electronic Orbital TheoryIncorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained…Zhe Liu, Zehua Chen, Yang Yang·Apr 11, 2025SaveLearn
Thermodynamics of Chemical Reactions in Open Systems Reduced by PEA and QSSAPrevious studies have primarily focused on the nonequilibrium thermodynamics of chemical reaction networks (CRNs) occurring in closed systems. In contrast, CRNs in open systems exhibit much richer…Xinyu Zhang, Haiyang Jia, Liangrong Peng et al.·Apr 11, 2025SaveLearn
Are nonequilibrium effects relevant for chiral molecule discrimination?Sensing and discriminating between enantiomers of chiral molecules remains a significant challenge in the design of sensor platforms. In the case of chemoresistive sensors, where detection relies on…Federico Ravera, Leonardo Medrano Sandonas, Rafael Gutierrez et al.·Apr 11, 2025SaveLearn
Nonadiabatic Field: A Conceptually Novel Approach for Nonadiabatic Quantum Molecular DynamicsReliable trajectory-based nonadiabatic quantum dynamics methods at the atomic level are critical for understanding many important processes in real systems. The paper reports latest progress of…Baihua Wu, Bingqi Li, Xin He et al.·Apr 11, 2025SaveLearn
Molecular Axis Distribution Moments in Ultrafast Transient Absorption Spectroscopy: A Path Towards Ultrafast Quantum State TomographyIn ultrafast experiments with gas phase molecules, the alignment of the molecular axis relative to the polarization of the interacting laser pulses plays a crucial role in determining the dynamics…Shashank Kumar, Eric Liu, Liang Z. Tan et al.·Apr 11, 2025SaveLearn
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path IntegralsWe propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learning models for…Anouar Benali, Thomas Plé, Olivier Adjoua et al.·Apr 10, 2025SaveLearn
Catalight -- an open source automated photocatalytic reactor package illustrated through plasmonic acetylene hydrogenationAn open-source and modular Python package, Catalight, is developed and demonstrated to automate (photo)catalysis measurements. (Photo)catalysis experiments require studying several parameters to…B. B. Bourgeois, A. X. Dai, C. C. Carlin et al.·Apr 10, 2025SaveLearn
Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interactionWe propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single…Michał Hapka, Aleksandra Tucholska, Marcin Modrzejewski et al.·Apr 9, 2025SaveLearn
Trapped ion quantum hardware demonstration of energy calculations using a multireference unitary coupled cluster ansatz: application to the BeH2 insertion problemIn this study, we employ the variational quantum eigensolver algorithm with a multireference unitary coupled cluster ansatz to report the ground state energy of the BeH2 molecule in a geometry where…Palak Chawla, Disha Shetty, Peniel Bertrand Tsemo et al.·Apr 9, 2025SaveLearn
Timing the Escape of a Caged ElectronCharge transfer is fundamentally dependent on the overlap of the orbitals comprising the transport pathway. This has key implications for molecular, nanoscale, and quantum technologies, for which…Connor Fields, Aleksandra Foerster, Sadegh Ghaderzadeh et al.·Apr 9, 2025SaveLearn
Adversarial Training for Dynamics Matching in Coarse-Grained ModelsMolecular dynamics (MD) simulations are essential for studying complex molecular systems, but their high computational cost limits scalability. Coarse-grained (CG) models reduce this cost by…Yihang Wang, Gregory A. Voth·Apr 9, 2025SaveLearn
Electric-Field-Controlled Chemical Reaction via Piezo-Chemistry Creates Programmable Material StiffnessThe spatial and temporal control of material properties at a distance has yielded many unique innovations including photo-patterning, 3D-printing, and architected material design. To date, most of…Jun Wang, Zhao Wang, Jorge Ayarza et al.·Apr 8, 2025SaveLearn