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
Filming Enhanced Ionization in an Ultrafast Triatomic SlingshotFilming atomic motion within molecules is an active pursuit of molecular physics and quantum chemistry. A promising method is laser-induced Coulomb Explosion Imaging (CEI) where a laser pulse rapidly…A. J. Howard, M. Britton, Z. L. Streeter et al.·Oct 24, 2022SaveLearn
Enhanced Hydrogen Evolution Catalysis of Pentlandite due to the Increases in Coordination Number and Sulfur Vacancy during Cubic-Hexagonal Phase TransitionThe search for new phases is an important direction in materials science. The phase transition of sulfides results in significant changes in catalytic performance, such as MoS2 and WS2. Cubic…Yuegao Liu, Chao Cai, Shengcai Zhu et al.·Oct 24, 2022SaveLearn
Investigation of chemical structure recognition by encoder-decoder models in learning progressDescriptor generation methods using latent representations of encoder-decoder (ED) models with SMILES as input are useful because of the continuity of descriptor and restorability to the structure.…Shumpei Nemoto, Tadahaya Mizuno, Hiroyuki Kusuhara·Oct 24, 2022SaveLearn
Stochastic resolution of identity to CC2 for large systems: ground-state propertiesA stochastic resolution of identity approach (sRI) is applied to the second-order coupled cluster singles and doubles (CC2) model to calculate the ground-state energy. Utilizing a set of stochastic…Chongxiao Zhao, Wenjie Dou·Oct 24, 2022SaveLearn
Epitaxial hexagonal boron nitride for hydrogen generation by radiolysis of interfacial waterHydrogen is an important building block in global strategies towards a future green energy system. To make this transition possible, intense scientific efforts are needed, also in the field of…Johannes Binder, Aleksandra Krystyna Dąbrowska, Mateusz Tokarczyk et al.·Oct 23, 2022SaveLearn
Spectra of CO2-Rg2 and CO2-Rg-He trimers (Rg = Ne, Ar, Kr, and Xe): intermolecular CO2 rock, vibrational shifts and three-body effectsWeakly-bound CO2-Rg2 trimers are studied by high resolution (0.002 cm-1) infrared spectroscopy in the region of the CO2 nu3 fundamental band (~2350 cm-1), using a tunable OPO to probe a pulsed…A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi·Oct 23, 2022SaveLearn
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILESUsing generative deep learning models and reinforcement learning together can effectively generate new molecules with desired properties. By employing a multi-objective scoring function, thousands of…Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke et al.·Oct 22, 2022SaveLearn
Molecular Structure, Dynamics, and Vibrational Spectroscopy of the Acetylene:Ammonia (1:1) Plastic Co-Crystal at Titan ConditionsThe Saturnian moon Titan has a thick, organic-rich atmosphere, and condensed phases of small organic molecules are anticipated to be stable on its surface. Of particular importance are crystalline…Atul C. Thakur, Richard C. Remsing·Oct 21, 2022SaveLearn
Calculation of molecular g-tensors by sampling spin orientations of generalised Hartree-Fock statesThe variational inclusion of spin-orbit coupling in self-consistent field (SCF) calculations requires a generalised two-component framework, which permits the single-determinant wave function to…Shadan Ghassemi Tabrizi, R. Rodríguez-Guzmán, Carlos A. Jiménez-Hoyos·Oct 21, 2022SaveLearn
Very strong chalcogen bonding: Is oxygen in molecules capable of forming it? A First Principles PerspectiveThere are views prevalent in the noncovalent chemistry literature that i) the O atom in molecules cannot form a chalcogen bond, and ii) if formed, this bond is very weak. We have shown in this study…Pradeep Varadwaj, Arpita Varadwaj, Helder Marques·Oct 21, 2022SaveLearn
Semiempirical Hamiltonians learned from data can have accuracy comparable to Density Functional TheoryQuantum chemistry provides chemists with invaluable information, but the high computational cost limits the size and type of systems that can be studied. Machine learning (ML) has emerged as a means…Frank Hu, Francis He, David J. Yaron·Oct 21, 2022SaveLearn
Orientation and dynamics of water molecules in berylBehavior of individual molecules of normal and heavy water in beryl single crystals was studied by 1H and 2H nuclear magnetic resonance spectroscopy. From temperature dependences of the spectra…Vojtěch Chlan, Martin Adamec, Helena Štěpánková et al.·Oct 20, 2022SaveLearn
Probing Bidirectional Plasmon-Plasmon Coupling-Induced Hot Charge Carriers in Dualplasmonic Au/CuS NanocrystalsHeterostructured Au/CuS nanocrystals (NCs) exhibit localized surface plasmon resonance (LSPR) centered at two different wavelengths (551 nm and 1051 nm) with a slight broadening compared to…Patrick Bessel, André Niebur, Daniel Kranz et al.·Oct 20, 2022SaveLearn
An evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO3, and HNO3 molecules from the PAW DFT method with PBE and optB88-vdW functionalsStructural geometries, formation enthalpies, and dissociation energies of all diatomic and triatomic molecules consisting of the four basic elements C, H, N, and/or O are calculated from the…Yong Han·Oct 20, 2022SaveLearn