Translation-Rotation Coupling and the Kinematics of Non-Slip Boundary Conditions: A Rough Sphere between Two Sliding WallsA non-slip constraint between a particle and a wall is applied at the microscopic level of collision dynamics using the rough sphere model. We analyse the consequences of the translation-rotation…Yueran Wang, Peter Harrowell·Jul 19, 2023SaveLearn
Solvation Structures and Ion Dynamics of CaCl2 Aqueous Electrolytes Using Metadynamics and Machine Learning Molecular Dynamics SimulationsThe solvation structures and ion dynamics of CaCl2 aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning…Zhou Yu, Lei Cheng·Jul 18, 2023SaveLearn
Stark Control of Electrons Across the Molecule-Semiconductor InterfaceControlling matter at the level of electrons using ultrafast laser sources represents an important challenge for science and technology. Recently we introduced a general laser control scheme (the…Antonio J. Garzón-Ramírez, Ignacio Franco·Jul 18, 2023SaveLearn
Interfacial Hot Carrier Collection Controls Plasmonic ChemistryHarnessing non-equilibrium hot carriers from plasmonic metal nanostructures constitutes a vibrant research field. It promises to enable control of activity and selectivity of photochemical reactions,…Fatemeh Kiani, Alan R. Bowman, Milad Sabzehparvar et al.·Jul 18, 2023SaveLearn
The role of spin polarization and dynamic correlation in singlet-triplet gap inversion of heptazine derivativesThe new generation of proposed light-emitting molecules for OLEDs has raised a considerable research interest due to its exceptional feature-a negative singlet-triplet (ST) gap violating the Hund's…Daria Drwal, Mikulas Matousek, Pavlo Golub et al.·Jul 18, 2023SaveLearn
Combining X-ray Nano-CT and XANES Techniques for 3D Operando Monitoring of Lithiation Spatial Composition evolution in NMC ElectrodeIn this study, we present a well-defined methodology for conducting Operando X-ray absorption near-edge structure spectroscopy (XANES) in conjunction with transmission X-ray nano computed tomography…Tuan-Tu Nguyen, Jiahui Xu, Zeliang Su et al.·Jul 17, 2023SaveLearn
Anomalous, Dielectrophoretic Transport of Molecules in Non-ElectrolytesThe electric field dielectric polarization-based separations mechanism represents a novel method for separating solutions at small length scales. An electric field gradient with a maximum strength of…Gaurav Anand, Samira Safaripour, Craig Snoeyink·Jul 17, 2023SaveLearn
SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin-orbit CouplingIt has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian, can provide very…Yang Guo, Ning Zhang, Wenjian Liu·Jul 17, 2023SaveLearn
Lambda-ABF: Simplified, Portable, Accurate and Cost-effective Alchemical Free Energy ComputationsWe introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunction with strongly…Louis Lagardère, Lise Maurin, Olivier Adjoua et al.·Jul 16, 2023SaveLearn
When do tripdoublet states fluoresce? A theoretical study of copper(II) porphyrinOpen-shell molecules rarely fluoresce, due to their typically faster non-radiative relaxation rates compared to closed-shell ones. Even rarer is the fluorescence from states that have two more…Xingwen Wang, Chenyu Wu, Zikuan Wang et al.·Jul 15, 2023SaveLearn
Symmetry-Projected Nuclear-Electronic Hartree-Fock: Eliminating Rotational Energy ContaminationWe present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions, which treat electrons and nuclei on equal footing. The…Robin Feldmann, Alberto Baiardi, Markus Reiher·Jul 15, 2023SaveLearn
Variational Monte Carlo on a Budget -- Fine-tuning pre-trained Neural WavefunctionsObtaining accurate solutions to the Schr\"odinger equation is the key challenge in computational quantum chemistry. Deep-learning-based Variational Monte Carlo (DL-VMC) has recently outperformed…Michael Scherbela, Leon Gerard, Philipp Grohs·Jul 15, 2023SaveLearn
Modeling laser pulses as δ-kicks: reevaluating the impulsive limit in molecular rotational dynamicsThe impulsive limit (the "sudden approximation") has been widely employed to describe the interaction between molecules and short, far-off-resonant laser pulses. This approximation assumes that the…Volker Karle, Mikhail Lemeshko·Jul 14, 2023SaveLearn
Spin-Flip Unitary Coupled Cluster Method: Toward Accurate Description of Strong Electron Correlation on Quantum ComputersQuantum computers have emerged as a promising platform to simulate the strong electron correlation that is crucial to catalysis and photochemistry. However, owing to the choice of a trial wave…Fabijan Pavošević, Ivano Tavernelli, Angel Rubio·Jul 13, 2023SaveLearn
Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyondThe development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is indispensable for…Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara et al.·Jul 13, 2023SaveLearn
Complete reactants-to-products observation of a gas-phase chemical reaction with broad, fast mid-infrared frequency combsMolecular diagnostics are a primary tool of modern chemistry, enabling researchers to map chemical reaction pathways and rates to better design and control chemical systems. Many chemical reactions…Nazanin Hoghooghi, Peter Chang, Scott Egbert Matt Burch et al.·Jul 13, 2023SaveLearn
Biexcitons are bound in CsPbBr3 Perovskite NanocrystalsWe study the energetics of quasi-particle excitations in CsPbBr3 perovskite nanocrystals using path integral molecular dynamics simulations. Employing detailed molecular models, we elucidate the…Yoonjae Park, David T. Limmer·Jul 13, 2023SaveLearn
Excited states of polonium(IV): Electron correlation and spin-orbit coupling in the Po4+ free ion and in the bare and solvated [PoCl5]- and [PoCl6]2- complexesPolonium (Po, Z = 84) is a main-block element with poorly known physico-chemical properties. Not much information has been firmly acquired since its discovery by Marie and Pierre Curie in 1898,…Nadiya Zhutova, Florent Réal, Eric Renault et al.·Jul 13, 2023SaveLearn
Possible Applications of Dissolution Dynamic Nuclear Polarization in Conjunction with Zero- to Ultralow-Field Nuclear Magnetic ResonanceThe combination of a powerful and broadly applicable nuclear hyperpolarization technique with emerging (near-)zero-field modalities offer novel opportunities in a broad range of nuclear magnetic…Danila A. Barskiy, John W. Blanchard, Dmitry Budker et al.·Jul 13, 2023SaveLearn
Resetting MetadynamicsMetadynamics is a powerful method to accelerate molecular dynamics simulations, but its efficiency critically depends on the identification of collective variables that capture the slow modes of the…Ofir Blumer, Shlomi Reuveni, Barak Hirshberg·Jul 12, 2023SaveLearn
Predicting small molecules solubilities on endpoint devices using deep ensemble neural networksAqueous solubility is a valuable yet challenging property to predict. Computing solubility using first-principles methods requires accounting for the competing effects of entropy and enthalpy,…Mayk Caldas Ramos, Andrew D. White·Jul 11, 2023SaveLearn
Mechanism and kinetics of bacteria-killing in a batch study in presence of Ag impregnated activated carbonA mathematical model based on classical species balance equation has been developed to explain the experimental observation on E.Coli cell-killing in a batch reactor and to extract information on…Vivekananda Bal·Jul 11, 2023SaveLearn
A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular DynamicsThis article proposes a so-called Quasi Time-Reversible (QTR G-Ext) scheme based on Grassmann extrapolation of density matrices for an accurate calculation of initial guesses in Born-Oppenheimer…Federica Pes, Ètienne Polack, Patrizia Mazzeo et al.·Jul 11, 2023SaveLearn
Relativistic Real-Time MethodsRecent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of…Marius Kadek, Lukas Konecny, Michal Repisky·Jul 11, 2023SaveLearn
Ab initio methods for polariton chemistryPolariton chemistry exploits the strong interaction between quantized excitations in molecules and quantized photon states in optical cavities to affect chemical reactivity. Molecular polaritons have…Jonathan J. Foley, Jonathan F. McTague, A. Eugene DePrince·Jul 10, 2023SaveLearn