Rovibrational Internal Energy Transfer and Dissociation of High-Temperature Oxygen MixtureThis work constructs a rovibrational state-to-state model for the O2+O2 system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The…Sung Min Jo, Simone Venturi, Jae Gang Kim et al.·Oct 31, 2022SaveLearn
Photo-accelerated water dissociation across one-atom-thick electrodesRecent experiments demonstrated that interfacial water dissociation (H2O = H+ + OH-) could be accelerated exponentially by an electric field applied to graphene electrodes, a phenomenon related to…J. Cai, E. Griffin, V. Guarochico-Moreira et al.·Oct 31, 2022SaveLearn
Two-dimensional infrared-Raman spectroscopy as a probe of water's tetrahedralityTwo-dimensional spectroscopic techniques combining terahertz (THz), infrared (IR), and visible pulses offer a wealth of information about coupling among vibrational modes in molecular liquids, thus…Tomislav Begušić, Geoffrey A. Blake·Oct 31, 2022SaveLearn
Evaporation of water in a microfluidic channel under magnetic fieldThe evaporation of drops of water placed at the center of long poly(methyl methacrylate) microfluidic channels with a rectangular cross section of 0.38 mm2 is studied by simultaneously monitoring the…Sruthy Poulose, Yara Alvarez-Braña, Lourdes Basabel-Desmonts et al.·Oct 30, 2022SaveLearn
Multidimensional coherent spectroscopy of excitons in π-conjugated polymersThe photophysics of π-conjugated polymers has been of considerable interest over the last three decades because of their organic semiconductor properties. Primary photoexcitations, Frenkel…Elizabeth Gutiérrez-Meza, Alejandro Vega-Flick, Eric R. Bittner et al.·Oct 29, 2022SaveLearn
Enhanced molecular orientation via NIR-delay-THz scheme: Experimental results at room temperatureTHz fields induce orientation in gas phase molecules via resonant dipole-field interaction. The degree of orientation however remains severely limited due to the practical shortage of high THz-field…Ran Damari, Amit Beer, Eli Flaxer et al.·Oct 29, 2022SaveLearn
ViSNet: an equivariant geometry-enhanced graph neural network with vector-scalar interactive message passing for moleculesGeometric deep learning has been revolutionizing the molecular modeling field. Despite the state-of-the-art neural network models are approaching ab initio accuracy for molecular property prediction,…Yusong Wang, Shaoning Li, Xinheng He et al.·Oct 29, 2022SaveLearn
Supramolecular self-assembly as a tool to preserve electronic purity of perylene diimide chromophoresSmall molecule organic semiconductors hold great promise for efficient, printable, and flexible optoelectronic applications like solar cells and displays. However, strong excited-state quenching due…Ina Heckelmann, Zifei Lu, Joseph C. A. Prentice et al.·Oct 28, 2022SaveLearn
Projection-based Density Matrix Renormalization Group in Density Functional Theory EmbeddingThe density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part…Pavel Beran, Katarzyna Pernal, Fabijan Pavosevic et al.·Oct 28, 2022SaveLearn
Linear Response Properties of Solvated Systems: A Computational StudyWe present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum…Linda Goletto, Sara Gómez, Josefine H. Andersen et al.·Oct 28, 2022SaveLearn
Structural ensembles of disordered proteins from hierarchical chain growth and simulationDisordered proteins and nucleic acids play key roles in cellular function and disease. Here we review recent advances in the computational exploration of the conformational dynamics of flexible…Lisa M. Pietrek, Lukas S. Stelzl, Gerhard Hummer·Oct 28, 2022SaveLearn
Upgrading the Detection of Electrocatalyst Degradation During the Oxygen Evolution ReactionElectrocatalysts for the oxygen evolution reaction (OER) are an important component for the transition from fossil to sustainable energy. Commercialization of cost-effective earth-abundant…Marcel Risch·Oct 28, 2022SaveLearn
A full quantum mechanical approach assessing the chemical and electromagnetic effect in TERSTip-enhanced Raman spectroscopy (TERS) is a valuable method for surface analysis with nanometer to angstrom-scale resolution, however, the accurate simulation of particular TERS signals remains a…Kevin Fiederling, Mostafa Abasifard, Martin Richter et al.·Oct 28, 2022SaveLearn
Cavity Jahn-Teller Polaritons in MoleculesWe investigate Jahn-Teller (JT) polaritons, which emerge from the interaction of the two normal-incidence electromagnetic modes with perpendicular polarizations in a Fabry-Perot cavity resonator with…Krishna Nandipati, Oriol Vendrell·Oct 28, 2022SaveLearn
Characterization of AlW oxide coatings on aluminum formed by pulsed direct current plasma electrolytic oxidation at ultralow duty cyclesThe growth of thin oxide coatings on the aluminum substrate in water-based sodium tungstate electrolyte by plasma electrolytic oxidation (PEO) is discussed and experimentally illustrated. The growth…Kristina Mojsilovic, nenad Tadic, Uros Lacnjevac et al.·Oct 27, 2022SaveLearn
Assessing the Quality of QM/MM Approaches to Describe Vacuo-to-water Solvatochromic ShiftsThe performance of different Quantum Mechanics/Molecular Mechanics embedding models to compute vacuo-to-water solvatochromic shifts are investigated. In particular, both non-polarizable and…Luca Nicoli, Tommaso Giovannini, Chiara Cappelli·Oct 27, 2022SaveLearn
Diffusion towards a nanoforest of absorbing pillarsSpiky coatings (also known as nanoforests or Fakir-like surfaces) have found many applications in chemical physics, material sciences and biotechnology, such as superhydrophobic materials, filtration…Denis S. Grebenkov, Alexei T. Skvortsov·Oct 27, 2022SaveLearn
Polyhedral distortions and unusual magnetic order in spinel FeMn2O4Spinel compounds AB2X4 consist of both tetrahedral (AX4) and octahedral (BX6) environments with the former forming a diamond lattice and the latter a geometrically frustrated…Qiang Zhang, Wei Tian, Roshan K. Nepal et al.·Oct 27, 2022SaveLearn
Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon DimerThe SCAN (strongly constrained and appropriately normed) meta-generalized gradient approximation (meta-GGA), which satisfies all 17 exact constraints that a meta-GGA can satisfy, accurately describes…John P. Perdew, Shah Tanvir ur Rahman Chowdhury, Chandra Shahi et al.·Oct 26, 2022SaveLearn
Machine Learning Assisted Design and Optimization of Transition Metal-Incorporated Carbon Quantum Dot Catalysts for Hydrogen Evolution ReactionDevelopment of cost-effective hydrogen evolution reaction (HER) catalysts with outstanding catalytic activity, replacing cost-prohibitive noble metal-based catalysts, is critical for practical green…Duong Nguyen Nguyen, Min-Cheol Kim, Unbeom Baeck et al.·Oct 26, 2022SaveLearn
Model reduction for molecular diffusion in nanoporous mediaPorous materials are widely used for applications in gas storage and separation. The diffusive properties of a variety of gases in porous media can be modeled using molecular dynamics simulations…Gastón González, Rubén A. Fritz, Yamil J. Colón et al.·Oct 26, 2022SaveLearn
Nuclear Induction Lineshape Modeling via Hybrid SDE and MD ApproachThe temperature dependence of the nuclear free induction decay in the presence of a magnetic-field gradient was found to exhibit motional narrowing in gases upon heating, a behavior that is opposite…Mohamad Niknam, Louis-S. Bouchard·Oct 26, 2022SaveLearn
Copula approach to exchange-correlation hole in many-electron systems with strong correlationsElectronic correlation is a fundamental topic in many-electron systems. To characterize this correlation, one may introduce the concept of exchange-correlation hole. In this paper, we first briefly…JingChun Wang, Yu Su, Haoyang Cheng et al.·Oct 26, 2022SaveLearn
Efficient all-electron time-dependent density functional theory calculations using an enriched finite element basisWe present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite…Bikash Kanungo, Nelson D. Rufus, Vikram Gavini·Oct 26, 2022SaveLearn
Constant-adiabaticity ultralow magnetic field manipulations of parahydrogen-induced polarization: application to an AA'X spin systemThe field of magnetic resonance imaging with hyperpolarized contrast agents is rapidly expanding, and parahydrogen-induced polarization (PHIP) is emerging as an inexpensive and easy-to-implement…Bogdan A. Rodin, James Eills, Román Picazo-Frutos et al.·Oct 25, 2022SaveLearn