Microwaves reveal the nanoscale ion intercalation and edge activity of 2D catalystThe accelerated demand for electrochemical energy storage urges the need for new, sustainable, stable and lightweight materials able to store high energy densities rapidly and efficiently.…Mohamed Awadein, Abhishek Kumar, Yuqing Wang et al.·Oct 16, 2024SaveLearn
Another Angle on Benchmarking Noncovalent InteractionsFor noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger NCI complexes are…Vladimir Fishman, Michał Lesiuk, Jan M. L. Martin et al.·Oct 16, 2024SaveLearn
Three-states model for calculating the X-X rovibrational transition intensities in hydroxyl radicalThe best available line list of OH [Brooke et al. (2016)] contains the high-quality line frequencies, yet the line intensities need refinement because the model function used to interpolate the RKR…V. G. Ushakov, A. Yu. Ermilov, E. S. Medvedev·Oct 16, 2024SaveLearn
Brush structures directly anchored to ion beam treated polymer surfaces without linkerA brush structure is an interesting object for future applications in medical and electronic devices. Usual substrate for the brushes is silicon wafer with linker molecules. In present study an ion…Alexey Kondyurin·Oct 16, 2024SaveLearn
Theory of vibronic adsorbate-surface Fano resonancesInspired by recent visible pump - infrared probe spectra reported for molecular catalysts adsorbed to quantum dots, we introduce a theory of non-equilibrium vibronic Fano resonances arising from the…Luis Martinez-Gomez, Sara T. Gebre, Tianquan Lian et al.·Oct 15, 2024SaveLearn
Effective Hamiltonians from Spin Adapted Configuration InteractionA generalised extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins Si ≥ 1. To…Arta A. Safari, Nikolay A. Bogdanov·Oct 15, 2024SaveLearn
Ab initio study on the dynamics and spectroscopy of collective rovibrational polaritonsAccurate rovibrational molecular models are employed to gain insight in high-resolution into the collective effects and intermolecular processes arising when molecules in the gas phase are…Tamás Szidarovszky·Oct 15, 2024SaveLearn
Excited State Properties from the Bethe--Salpeter Equation: State-to-State Transitions and Spin-Orbit CouplingThe formalism to calculate excited state properties from the GW-Bethe-Salpeter equation (BSE) method is introduced, providing convenient access to excited state absorption, excited state circular…Paula Himmelsbach, Christof Holzer·Oct 15, 2024SaveLearn
Investigating Data Hierarchies in Multifidelity Machine Learning for Excitation EnergiesRecent progress in machine learning (ML) has made high-accuracy quantum chemistry (QC) calculations more accessible. Of particular interest are multifidelity machine learning (MFML) methods where…Vivin Vinod, Peter Zaspel·Oct 15, 2024SaveLearn
Benchmarking Data Efficiency in -ML and Multifidelity Models for Quantum ChemistryThe development of machine learning (ML) methods has made quantum chemistry (QC) calculations more accessible by reducing the compute cost incurred in conventional QC methods. This has since been…Vivin Vinod, Peter Zaspel·Oct 15, 2024SaveLearn
Random sampling versus active learning algorithms for machine learning potentials of quantum liquid waterTraining accurate machine learning potentials requires electronic structure data comprehensively covering the configurational space of the system of interest. As the construction of this data is…Nore Stolte, János Daru, Harald Forbert et al.·Oct 14, 2024SaveLearn
Boltzmann priors for Implicit Transfer OperatorsAccurate prediction of thermodynamic properties is essential in drug discovery and materials science. Molecular dynamics (MD) simulations provide a principled approach to this task, yet they…Juan Viguera Diez, Mathias Schreiner, Ola Engkvist et al.·Oct 14, 2024SaveLearn
Nudged-Elastic Band Calculations of Polymorph Transitions and Solid-State Reactions in Molecular CrystalsThe modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of…Natalia Goncharova, Johannes Hoja·Oct 14, 2024SaveLearn
Dual-Path Mechanism of Amino Acid Racemization Mediated by Quantum Mechanical TunnelingThe racemization of amino acids constitutes one of the most elemental and critical reactions, holding primitive significance for understanding the life's origin and maintenance. Nevertheless, its…Xinrui Yang, Rui Liu, Ruiqi Xu et al.·Oct 14, 2024SaveLearn
Double Configuration Interaction Singles: Scalable and size-intensive approach for orbital relaxation in excited states and bond-dissociationWe present a novel theoretical scheme for orbital relaxation in configuration interaction singles (CIS) based on a perturbative treatment of its electronic Hessian, whose analytical derivation is…Takashi Tsuchimochi·Oct 13, 2024SaveLearn
A data-driven sparse learning approach to reduce chemical reaction mechanismsReduction of detailed chemical reaction mechanisms is one of the key methods for mitigating the computational cost of reactive flow simulations. Exploitation of species and elementary reaction…Shen Fang, Siyi Zhang, Zeyu Li et al.·Oct 13, 2024SaveLearn
A Transformer Based Generative Chemical Language AI Model for Structural Elucidation of Organic CompoundsFor over half a century, computer-aided structural elucidation systems (CASE) for organic compounds have relied on complex expert systems with explicitly programmed algorithms. These systems are…Xiaofeng Tan·Oct 13, 2024SaveLearn
Inference of non-exponential kinetics through stochastic resettingWe present an inference scheme of long timescale, non-exponential kinetics from Molecular Dynamics simulations accelerated by stochastic resetting. Standard simulations provide valuable insight into…Ofir Blumer, Shlomi Reuveni, Barak Hirshberg·Oct 13, 2024SaveLearn
Many-body Expansion Based Machine Learning Models for Octahedral Transition Metal ComplexesGraph-based machine learning models for materials properties show great potential to accelerate virtual high-throughput screening of large chemical spaces. However, in their simplest forms,…Ralf Meyer, Daniel Benjamin Kasman Chu, Heather J. Kulik·Oct 12, 2024SaveLearn
CH(A) Radical Formation in Coulomb Explosion from Butane Seeded Plasma Generated with Chirp-Controlled Ultrashort Laser PulsesWe experimentally studied the formation of CH(A) radicals in butane seeded plasma generated with chirp-controlled ultrashort laser pulses (\( 760 \, μ J/pulse\), 890 nm, 1 kHz, 8…Karoly Mogyorosi, Balint Toth, Krisztina Sarosi et al.·Oct 12, 2024SaveLearn
Can the electron density be interpreted information-theoretically? A critical analysis using quantum information theoryMany quantum chemical similarity measures have been derived and substantiated by applying concepts and quantities from information theory to the electron density. To justify the use of information…Guillaume Acke, Daria Van Hende, Ruben Van der Stichelen et al.·Oct 11, 2024SaveLearn
Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree SearchOrganic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic properties. In…Akshay Subramanian, James Damewood, Juno Nam et al.·Oct 11, 2024SaveLearn
Data-Driven Discovery of the Origins of UV Absorption in Alpha-3C ProteinOver the last decade, there has been a growing body of experimental work showing that proteins devoid of aromatic and conjugated groups can absorb light in the near-UV beyond 300 nm and emit visible…Germaine Neza Hozana, Gonzalo Díaz Mirón, Ali Hassanali·Oct 11, 2024SaveLearn
Beyond the Dailey-Townes model: chemical information from the electric field gradientIn this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion. Through the use of…G. Fabbro, J. Pototschnig, T. Saue·Oct 10, 2024SaveLearn
Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion InteractionsThis work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal…J. P. Heindel, L. Kim, M. Head-Gordon et al.·Oct 10, 2024SaveLearn