Thermodynamic characterization of the (H2 + C3H8) system significant for the hydrogen economy: Experimental (p, , T) determination and equation-of-state modellingFor the gradual introduction of hydrogen in the energy market, the study of the properties of mixtures of hydrogen with typical components of natural gas (NG) and liquefied petroleum gas (LPG) is of…Daniel Lozano-Martín, Peyman Khanipour, Heinrich Kipphardt et al.·Sep 5, 2024SaveLearn
Nano-Scale Manipulation of Single-Molecule Conformational Transition Through Vibrational ExcitationOn-demand control of molecular actions is essential for realizing single-molecule functional devices. Such a control can be achieved by manipulating interactions between individual molecules and…Weike Quan, Zihao Wang, Yueqing Shi et al.·Sep 5, 2024SaveLearn
Semiclassical instanton theory for reaction rates at any temperature: How a rigorous real-time derivation solves the crossover temperature problemInstanton theory relates the rate constant for tunneling through a barrier to the periodic classical trajectory on the upturned potential energy surface whose period is τ=/(k BT).…Joseph E. Lawrence·Sep 4, 2024SaveLearn
Variational Vibrational States of Methanol (12D)Full-dimensional (12D) vibrational states of the methanol molecule (CH3OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All…Ayaki Sunaga, Gustavo Avila, Edit Matyus·Sep 4, 2024SaveLearn
Self-consistent approach to the dynamics of excitation energy transfer in multichromophoric systemsComputationally tractable and reliable, albeit approximate, methods for studying exciton transport in molecular aggregates immersed in structured bosonic environments have been actively developed.…Veljko Janković, Tomáš Mančal·Sep 4, 2024SaveLearn
SDSPT2s: SDSPT2 with SelectionAs an approximation to SDSCI [static-dynamic-static (SDS) configuration interaction (CI), a minimal MRCI; Theor. Chem. Acc. 133, 1481 (2014)], SDSPT2 [Mol. Phys. 115, 2696 (2017)] is a CI-like…Yibo Lei, Yang Guo, Bingbing Suo et al.·Sep 4, 2024SaveLearn
SmileyLlama: Modifying Large Language Models for Directed Chemical Space ExplorationWe show that large language model (LLMs) can be transformed via supervised fine-tuning (SFT) of engineered prompts into SmileyLlama for exploring the chemical space of drug molecules. We benchmark…Joseph M. Cavanagh, Kunyang Sun, Andrew Gritsevskiy et al.·Sep 3, 2024SaveLearn
On the design space between molecular mechanics and machine learning force fieldsA force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get…Yuanqing Wang, Kenichiro Takaba, Michael S. Chen et al.·Sep 3, 2024SaveLearn
On-the-Fly Ab Initio Hagedorn Wavepacket Dynamics: Single Vibronic Level Fluorescence Spectra of DifluorocarbeneHagedorn wavepackets have been used to compute single vibronic level (SVL) spectra efficiently in model harmonic potentials. To make the Hagedorn approach practical for realistic polyatomic molecules…Zhan Tong Zhang, Máté Visegrádi, Jiří J. L. Vaníček·Sep 3, 2024SaveLearn
Simple lipids form stable higher-order structures in concentrated sulfuric acidVenus has become a target of astrobiological interest because it is physically accessible to direct exploration, unlike exoplanets. So far this interest has been motivated not by the explicit…Daniel Duzdevich, Collin Nisler, Janusz J. Petkowski et al.·Sep 3, 2024SaveLearn
Thermodynamic (p,,T) characterization of a reference high-calorific natural gas mixture when hydrogen is added up to 20 % (mol/mol)The injection of hydrogen into the natural-gas grid is an alternative during the process of a gradual decarbonization of the heat and power supply. When dealing with hydrogen-enriched natural gas…Daniel Lozano-Martín, Fatemeh Pazoki, Heinrich Kipphardt et al.·Sep 3, 2024SaveLearn
Simple H\"uckel Molecular Orbital Theory for M\"obius Carbon NanobeltsThe recently synthesized M\"obius carbon nanobelts (CNBs) have gained attention owing to their unique π-conjugation topology, which results in distinctive electronic properties with both…Yang Wang·Sep 3, 2024SaveLearn
Is the protactinium(V) mono-oxo bond weaker than what we thought?The bond distance is the simplest and most obvious indicator of the nature of a given chemical bond. However, for rare chemistry, it may happen that it is not yet firmly established. In this…Tamara Shaaban, Hanna Oher, Jean Aupiais et al.·Sep 2, 2024SaveLearn
Highly Accurate Real-space Electron Densities with Neural NetworksVariational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other…Lixue Cheng, P. Bernát Szabó, Zeno Schätzle et al.·Sep 2, 2024SaveLearn
The first application of high-order Virial equation of state and ab initio multi-body potentials in modeling supercritical oxidation in jet-stirred reactorsSupercritical oxidation processes in jet-stirred reactors (JSR) have been modeled based on ideal gas assumption. This can lead to significant errors in or complete misinterpretation of modeling…Mingrui Wang, Ruoyue Tang, Xinrui Ren et al.·Sep 2, 2024SaveLearn
Quantum Density Mechanics: Accurate, purely density-based ab initio implementation of many-electron quantum mechanicsThis paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of…James C. Ellenbogen·Sep 1, 2024SaveLearn
QUEST\#4X: an extension of QUEST\#4 for benchmarking multireference wavefunction methodsGiven a number of datasets for evaluating the performance of single reference methods for the low-lying excited states of closed-shell molecules, a comprehensive dataset for assessing the performance…Yangyang Song, Ning Zhang, Yibo Lei et al.·Aug 30, 2024SaveLearn
A model for the current-voltage characteristic of membrane/electrolyte junctionsA model for the current-voltage characteristic of the junction between an Ion-Sensitive-Membrane and an electrolyte solution is derived and compared with numerical simulations of the…Leandro Julian Mele, Muhammad Ashraful Alam, Pierpaolo Palestri·Aug 30, 2024SaveLearn
1.5-Femtosecond Delay in Charge TransferThe transfer of population between two intersecting quantum states is the most fundamental dynamical event that governs a broad variety of processes in physics, chemistry, biology and material…Danylo T. Matselyukh, Florian Rott, Thomas Schnappinger et al.·Aug 30, 2024SaveLearn
Including photoexcitation explicitly in trajectory-based nonadiabatic dynamics at no costOver the last decades, theoretical photochemistry has produced multiple techniques to simulate the nonadiabatic dynamics of molecules. Surprisingly, much less effort has been devoted to adequately…Jiří Janoš, Petr Slavíček, Basile F. E. Curchod·Aug 30, 2024SaveLearn
On the key kinetic interactions between NOx and unsaturated hydrocarbons: H-atom abstraction from C3-C7 alkynes and dienes by NO2An adequate understanding of NOx interacting chemistry is a prerequisite for a smoother transition to carbon lean and carbon free fuels such as ammonia and hydrogen. In this regard, this study…Zhengyan Guo, Hongqing Wu, Ruoyue Tang et al.·Aug 30, 2024SaveLearn
Machine learning for predicting control landscape maps of quantum molecular dynamics: Laser-induced three-dimensional alignment of asymmetric top moleculesMachine learning for predicting control landscape maps of full quantum molecular dynamics is examined through a case study of the laser-induced three-dimensional (3D) alignment of asymmetric top…Tomotaro Namba, Yukiyoshi Ohtsuki·Aug 30, 2024SaveLearn
General Quantum Alchemical Free Energy Simulations via Hamiltonian InterpolationWe present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of…Chenghan Li, Xing Zhang, Garnet Kin-Lic Chan·Aug 30, 2024SaveLearn
Propellant Discovery For Electrospray Thrusters Using Machine LearningThis study introduces a machine learning framework to predict the suitability of ionic liquids with unknown physical properties as propellants for electrospray thrusters based on their molecular…Rafid Bendimerad, Elaine Petro·Aug 30, 2024SaveLearn
Zero- to Ultralow-field Nuclear Magnetic ResonanceZero and ultralow-field nuclear magnetic resonance (ZULF NMR) is an NMR modality where experiments are performed in fields at which spin-spin interactions within molecules and materials are stronger…Danila A. Barskiy, John W. Blanchard, Dmitry Budker et al.·Aug 29, 2024SaveLearn