Hybrid tensor network and neural network quantum states for quantum chemistryNeural network quantum states (NQS) have emerged as a powerful and flexible framework for addressing quantum many-body problems. While successful for model Hamiltonians, their application to…Zibo Wu, Bohan Zhang, Wei-Hai Fang et al.·Jul 25, 2025SaveLearn
Unitary Coupled-Cluster theory for the treatment of molecules in strong magnetic fieldsIn Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelian point group…Laura Grazioli, Marios-Petros Kitsaras, Stella Stopkowicz·Jul 25, 2025SaveLearn
Investigating the Role of pH and Counterions in the Intrinsic Fluorescence of Solid-State L-LysineThere is currently a growing interest in understanding the origins of intrinsic fluorescence as a way to design non-invasive probes for biophysical processes. In this regard, understanding how pH…Marta Monti, Luca Cimmino, Gonzalo Díaz Mirón et al.·Jul 25, 2025SaveLearn
Electrically driven first-order phase transition of a 2D ionic crystal at the electrode/electrolyte interfaceLiquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms of composition and local…Federica Angiolari, Alessandro Coretti, Mathieu Salanne et al.·Jul 25, 2025SaveLearn
Neural network ensemble for computing cross sections for rotational transitions in H2O + H2O collisionsWater (H2O) is one of the most abundant molecules in the universe and is found in a wide variety of astrophysical environments. Rotational transitions in H2O + H2O collisions are important…Bikramaditya Mandal, Dmitri Babikov, Phillip C. Stancil et al.·Jul 25, 2025SaveLearn
End-to-End Photodissociation Dynamics of Energized H2COOThe end-to-end dynamics of the smallest energized Criegee intermediate, H2COO, was characterized for vibrational excitation close to and a few kcal/mol above the barrier for hydrogen transfer.…Cangtao Yin, Silvan Käser, Meenu Upadhyay et al.·Jul 25, 2025SaveLearn
Super-resolution femtosecond electron diffraction reveals electronic and nuclear dynamics at conical intersectionsConical intersections play a pivotal role in excited-state quantum dynamics. Capturing transient molecular structures near conical intersections remains challenging due to the rapid timescales and…Hui Jiang, Juanjuan Zhang, Tianyu Wang et al.·Jul 25, 2025SaveLearn
Reducing the Cost of Energy Differences in Variational Monte Carlo with Spotlight SamplingWe investigate an approximate sampling scheme that can significantly reduce the cost scaling of variational Monte Carlo when it is employed to predict the energy differences associated with local…Sonja Bumann, Eric Neuscamman·Jul 25, 2025SaveLearn
Post-collision interaction in the liquid phase: the role of electron scatteringWe report a detailed study of post-collision interaction (PCI) in a liquid medium. We investigate PCI for the Auger KLL electrons of solvated Cl-, K+ and Ca2+. All three isoelectronic ions…Rémi Dupuy, Francis Penent, Bastien Lutet-Toti et al.·Jul 24, 2025SaveLearn
Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis SetsWe present model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital…Kshitijkumar A. Surjuse, Edward F. Valeev·Jul 24, 2025SaveLearn
On decoherence in surface hopping: the nonadiabaticity thresholdThis work presents a strategy to efficiently and safely account for decoherence in the fewest switches surface hopping method. Standard decoherence corrections often lead to too strong coherence…Johan E. Runeson·Jul 24, 2025SaveLearn
Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy SurfacesEfficient and reliable identification and optimization of transition state structures is a longstanding challenge in computational chemistry. Popular chain-of-states methods require hundreds if not…Diptarka Hait, Jan D. Estrada Pabón, Martin Stöhr et al.·Jul 23, 2025SaveLearn
Simulating the interplay of dipolar and quadrupolar interactions in NMR by spin dynamic mean-field theoryThe simulation of nuclear magnetic resonance (NMR) experiments is a notoriously difficult task, if many spins participate in the dynamics. The recently established dynamic mean-field theory for…Timo Gräßer, Götz S. Uhrig·Jul 23, 2025SaveLearn
Influence of Three-Body Effects on Halogen BondingWe construct a new noncovalent benchmark dataset 3BXB that combines halogen-bonded bimolecular complexes from the SH250 dataset [Kriz and Rezac, Phys. Chem. Chem. Phys. 2022, 24, 14794] with a third…Sharon A. Ochieng, Konrad Patkowski·Jul 23, 2025SaveLearn
Molecular Mechanisms of Polymer Crosslinking via Thermal ActivationDeveloping efficient and universal polymer crosslinking strategies is pivotal for advanced material design, especially for challenging matrixes like polyethylene, polypropylene, and polystyrene.…Javed Akhtar, Jogeswar Chhatria, Sooraj Kunnikuruvan et al.·Jul 23, 2025SaveLearn
Super-capacitors interfaced with quantum dots at the electrolyte/electrode interface: capacitance gain and fluorescence line-width narrowingQuantum dots (QDs), embedded in supercapacitors (S-C) cells exhibited capacitance amplification that peaked at certain QD concentration. More than 2.5 peak amplification was demonstrated with cyclic…H. Grebel·Jul 22, 2025SaveLearn
Chemical Control for the Morphogenesis of Conducting Polymer Dendrites in WaterConducting polymer dendrite (CPD) morphogenesis is an electrochemical process that unlocks the potential to implement in materio evolving intelligence in electrical systems: As an electronic device…Antoine Baron, Corentin Scholaert, David Guérin et al.·Jul 22, 2025SaveLearn
Impact of Ethanol and Methanol on NOx Emissions in Ammonia-Methane Combustion: ReaxFF Simulations and ML-Based ExtrapolationThe development of ammonia-methane (NH3-CH4) combustion as a hydrogen-carrier energy source faces major challenges such as significant NOx emissions, hindering its practical implementation. This…Amirali Shateri, Zhiyin Yang, Jianfei Xie·Jul 22, 2025SaveLearn
A charge-density machine-learning workflow for computing the infrared spectrum of moleculesWe present a machine-learning workflow for the calculation of the infrared spectrum of molecules, and more generally of other temperature-dependent electronic observables. The main idea is to use the…Suman Hazra, Urvesh Patil, Stefano Sanvito·Jul 22, 2025SaveLearn
Adaptive Transition State Refinement with Learned Equilibrium FlowsIdentifying transition states (TSs), the high-energy configurations that molecules pass through during chemical reactions, is essential for understanding and designing chemical processes. However,…Samir Darouich, Vinh Tong, Tanja Bien et al.·Jul 22, 2025SaveLearn
Toward Routine CSP of Pharmaceuticals: A Fully Automated Protocol Using Neural Network PotentialsCrystal structure prediction (CSP) is a useful tool in pharmaceutical development for identifying and assessing risks associated with polymorphism, yet widespread adoption has been hindered by high…Zachary L. Glick, Derek P. Metcalf, Scott F. Swarthout·Jul 22, 2025SaveLearn
Electron-Transfer and Exchange-Interaction Model of the Ligand Hyperfine Structure of Alkylated Iron-Sulfur ClustersIron-sulfur clusters conduct a wide variety of biochemical reactions that are conserved across all domains of life. The hyperfine structure of reactive ligands of these clusters can be studied…William C. Robinson, Victoria Pascutti, David A. Hall et al.·Jul 21, 2025SaveLearn
Polyurethane-Inspired CO2 Chemisorbent: Ab Initio Reaction ProfilesPolyurethane (PU) and its numerous fine-tuned derivatives are widely employed as CO2 scavengers thanks to (1) physisorption and (2) functionalization of the PU backbone with other CO2 sorbents. In…Vitaly V. Chaban·Jul 20, 2025SaveLearn
Multiscale, Techno-economic Evaluation of Isoreticular Series of CALF-20 for Biogas Upgrading using a Pressure/Vacuum Swing Adsorption (PVSA) ProcessCyclic swing adsorption processes, such as pressure/vacuum swing adsorption (PVSA), are a promising technology for upgrading biogas by separating carbon dioxide (CO2) from methane (CH4). The rational…Changdon Shin, Sunghyun Yoon, Yongchul G. Chung·Jul 20, 2025SaveLearn
De novo design of alpha-helical peptide amphiphiles repairing fragmented collagen type I via supramolecular co-assemblyThe hierarchical triple-helix structure of collagen type I, Col I, is essential for extracellular matrix support and integrity. However, current reconstruction strategies face challenges such as…Shanshan Su, Jie Yang, Guo Zhang et al.·Jul 19, 2025SaveLearn