OWPCP: A Deep Learning Model to Predict Octanol-Water Partition CoefficientThe physicochemical properties of chemical compounds have great importance in several areas, including pharmaceuticals, environmental and separation science. Among these are physicochemical…Mohammadjavad Maleki, Sobhan Zahiri·Oct 10, 2024SaveLearn
The manifestations of 'l-Doubling' in gas-phase rotational dynamicsThe 'l-Doubling' phenomenon emanates from the coupling between molecular rotations and perpendicular vibrations (bending modes) in polyatomic molecules. This elusive phenomenon has been largely…Kfir Rutman Moshe, Dina Rosenberg, Inbar Sternbach et al.·Oct 9, 2024SaveLearn
Low-rank decomposition on the antisymmetric product of geminals for strongly correlated electronsWe investigated some variational methods to compute a wavefunction based on antisymmetric product of geminals (APG). The Waring decomposition on the APG wavefunction leads a finite sum of…Airi Kawasaki, Naoki Nakatani·Oct 9, 2024SaveLearn
Fragmentation in Coulomb explosion of hydrocarbon moleculesFragmentation dynamics in the Coulomb explosion of hydrocarbons, specifically methane, ethane, propane, and butane, are investigated using time dependent density functional theory (TDDFT)…Samuel S. Taylor, Kálmán Varga, Károly Mogyorósi et al.·Oct 8, 2024SaveLearn
Competing Ionization and Dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H2This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation…David Hvizdos, Roman Curik, Chris H Greene·Oct 8, 2024SaveLearn
E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for Electron Density PredictionElectron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum…Ilan Mitnikov, Joseph Jacobson·Oct 8, 2024SaveLearn
Molecular Dynamics and Machine Learning Unlock Possibilities in Beauty Design -- A PerspectiveComputational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new…Yuzhi Xu, Haowei Ni, Qinhui Gao et al.·Oct 8, 2024SaveLearn
Full Quantum dynamics study for H atom scattering from grapheneThis study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our…Lei Shi, Markus Schröder, Hans-Dieter Meyer et al.·Oct 8, 2024SaveLearn
Multi-Criteria Decision Making in Chemical and Process Engineering: Methods, Progress and PotentialMulti-criteria decision making (MCDM) is necessary for choosing one from the available alternatives (or from the obtained Pareto-optimal solutions for multi-objective optimization), where the…Zhiyuan Wang, Seyed Reza Nabavi, Gade Pandu Rangaiah·Oct 8, 2024SaveLearn
Coarse grained modeling of a metal-organic framework/polymer composite and its gas adsorption at the nanoparticle levelSimulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid…Cecilia M. S. Alvares, Rocio Semino·Oct 8, 2024SaveLearn
Balancing chemical equations: form the perspective of Hilbert basisThe balancing of chemical equations is a basic problem in chemistry. A commonly employed method is to convert the task to a linear algebra problem, and then solve the null space of the constructed…Zeying Zhang, Xueqin Zhang, Y. X. Zhao et al.·Oct 8, 2024SaveLearn
Non-markovian neural quantum propagator and its application to the simulation of ultrafast nonlinear spectraThe accurate solution of dissipative quantum dynamics plays an important role on the simulation of open quantum systems. Here we propose a machine-learning-based universal solver for the hierarchical…Jiaji Zhang, Lipeng Chen·Oct 8, 2024SaveLearn
Room-temperature decomposition of the ethaline deep eutectic solventEnvironmentally-benign, non-toxic electrolytes with combinatorial design spaces are excellent candidates for green solvents, green leaching agents, and carbon capture sources. Here, we examine one…Julia H. Yang, Amanda Whai Shin Ooi, Zachary A. H. Goodwin et al.·Oct 7, 2024SaveLearn
On Thermodynamic Properties of Circumacenes Through Zagreb IndicesWe explore the fascinating world of Circumacenes, a unique family of organic molecules. Our research demonstrarates the calculation of essential topological indices, including the first and…Somayeh Shafiee Alamoti, Zohreh Aliannejadi·Oct 7, 2024SaveLearn
Steepest-Entropy-Ascent Framework for Predicting Arsenic Adsorption on Graphene Oxide Surfaces -- A Case StudyWater contamination by arsenic(V) constitutes a major public-health concern, underscoring the need for models that capture both equilibrium and transient adsorption behaviour. A framework that can do…Adriana Saldana-Robles, Cesar Damian, Michael R. von Spakovsky et al.·Oct 7, 2024SaveLearn
Nonadiabatic Quantum Dynamics of Molecules Scattering from Metal SurfacesNonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical…Riley J. Preston, Yaling Ke, Samuel L. Rudge et al.·Oct 7, 2024SaveLearn
Correlation-Driven Charge Migration Triggered by Infrared Multi-Photon IonizationThe possibility of observing correlation-driven charge migration has been a driving force behind theoretical and experimental developments in the field of attosecond molecular science since its…Clément Guiot du Doignon, Rajarshi Sinha-Roy, Franck Rabilloud et al.·Oct 7, 2024SaveLearn
Efficient Sampling for Machine Learning Electron Density and Its Response in Real SpaceElectron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based…Chaoqiang Feng, Yaolong Zhang, Bin Jiang·Oct 7, 2024SaveLearn
Model for Predicting Adsorption Isotherms and the Kinetics of Adsorption via Steepest-Entropy-Ascent Quantum ThermodynamicsThis work outlines the foundations for being able to do a first-principle study of the adsorption process using the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework, a framework able…Adriana Saldana-Robles, Cesar Damian, William T. Reynolds et al.·Oct 7, 2024SaveLearn
Milestoning network refinement by incorporating experimental thermodynamic and kinetic dataMilestoning is an accurate and efficient method for rare event kinetics calculations by constructing a continuous-time kinetic network connecting the reactant and product states. However, even with…Xiaojun Ji, Hao Wang, Wenjian Liu·Oct 6, 2024SaveLearn
Flexible framework of computing binding free energy using the energy representation theory of solutionHost-guest binding plays a crucial role in the functionality of various systems, and its efficiency is often quantified using the binding free energy, which represents the free-energy difference…Kazuya Okita, Yusei Maruyama, Kento Kasahara et al.·Oct 6, 2024SaveLearn
dZiner: Rational Inverse Design of Materials with AI AgentsRecent breakthroughs in machine learning and artificial intelligence, fueled by scientific data, are revolutionizing the discovery of new materials. Despite the wealth of existing scientific…Mehrad Ansari, Jeffrey Watchorn, Carla E. Brown et al.·Oct 4, 2024SaveLearn
Adsorption and permeation events in molecular diffusionHow many times a diffusing molecule can permeate across a membrane or be adsorbed on a substrate? We employ the encounter-based approach to find the statistics of adsorption or permeation events for…Denis S. Grebenkov·Oct 4, 2024SaveLearn
Scaling Graph Neural Networks to Large ProteinsGraph neural network (GNN) architectures have emerged as promising force field models, exhibiting high accuracy in predicting complex energies and forces based on atomic identities and Cartesian…Justin Airas, Bin Zhang·Oct 4, 2024SaveLearn
Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued OrbitalsReduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologies for accounting for the so-called…Mauricio Rodríguez-Mayorga, Pierre-François Loos, Fabien Bruneval et al.·Oct 4, 2024SaveLearn