Non-empirical prediction of the length-dependent ionization potential in molecular chainsThe ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the…Guy Ohad, Michal Hartstein, Tim Gould et al.·Mar 27, 2024SaveLearn
DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF3 moleculesHeavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit also strong…Jakub Višňák, Jan Brandejs, Mihály Máté et al.·Mar 27, 2024SaveLearn
Electrolyte effects on the alkaline hydrogen evolution reaction: a mean-field approachThis paper introduces the combination of an advanced double-layer model with electrochemical kinetics to explain electrolyte effects on the alkaline hydrogen evolution reaction. It is known from…Lucas B. T. de Kam, Thomas L. Maier, Katharina Krischer·Mar 27, 2024SaveLearn
Determination of output composition in reaction-advection-diffusion systems on network reactorsWe consider reaction-transport processes in open reactors in which systems of first order reactions involving a number of gas species and solid catalysts can occur at localized active regions.…Renato Feres, Eric Pasewark, Gregory Yablonsky·Mar 27, 2024SaveLearn
Atomistic Descriptor Optimization Using Complementary Euclidean and Geodesic Distance InformationDescriptors are physically-inspired schemes for representing atomistic systems that play a central role in the construction of models of potential energy surfaces. Although physical intuition can be…Gopal R. Iyer, Brenda M. Rubenstein·Mar 26, 2024SaveLearn
MBE-CASSCF Approach for the Accurate Treatment of Large Active SpacesWe present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to…Jonas Greiner, Ivan Gianni, Tommaso Nottoli et al.·Mar 26, 2024SaveLearn
Ultrafast Heating Induced Suppression of d-band Dominance in the Electronic Excitation Spectrum of CuprumThe combination of isochoric heating of solids by free electron lasers (FEL) and in situ diagnostics by X-ray Thomson scattering (XRTS) allows for measurements of material properties at warm dense…Zhandos Moldabekov, Thomas D. Gawne, Sebastian Schwalbe et al.·Mar 26, 2024SaveLearn
Different intermediate water cluster with distinct nucleation dynamics among mono layer ice nucleationRecent first-principle calculations unveiled a distinctive dynamic behavior in water molecule rotation during the melting process of highly confined water, indicating a notable time-scale separation…Yuheng Zhao, Yi Qin Gao·Mar 26, 2024SaveLearn
A unified framework for coarse grained molecular dynamics of proteins with high-fidelity reconstructionSimulating large proteins using traditional molecular dynamics (MD) is computationally demanding. To address this challenge, we propose a novel tree-structured coarse-grained model that efficiently…Jinzhen Zhu·Mar 26, 2024SaveLearn
Coupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSDAccurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such approximations are…Lin Hou, Tom J. P. Irons, Yanyong Wang et al.·Mar 26, 2024SaveLearn
Electric Field Induced Associations in the Double Layer of Salt-in-Ionic-Liquid ElectrolytesIonic liquids (ILs) are an extremely exciting class of electrolytes for energy storage applications because of their unique combination of properties. Upon dissolving alkali metal salts, such as Li…Daniel M. Markiewitz, Zachary A. H. Goodwin, Michael McEldrew et al.·Mar 26, 2024SaveLearn
Addressing the Band Gap Problem with a Machine-Learned Exchange FunctionalThe systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting…Kyle Bystrom, Stefano Falletta, Boris Kozinsky·Mar 25, 2024SaveLearn
Multimodal operando microscopy reveals that interfacial chemistry and nanoscale performance disorder dictate perovskite solar cell stabilityNext-generation low-cost semiconductors such as halide perovskites exhibit optoelectronic properties dominated by nanoscale variations in their structure, composition and photophysics. While…Kyle Frohna, Cullen Chosy, Amran Al-Ashouri et al.·Mar 25, 2024SaveLearn
Grappa -- A Machine Learned Molecular Mechanics Force FieldSimulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between…Leif Seute, Eric Hartmann, Jan Stühmer et al.·Mar 25, 2024SaveLearn
Recent advances on CO2-assisted synthesis of metal nanoparticles for the upgrading of biomass-derived compoundsNanostructured catalysts have attracted the increased attention for biomass conversion into high-valued chemicals due to the rapid depletion of fossil resources and increasingly severe environmental…Zhiwei Jiang, Yongjian Zeng, Ruichao Guo et al.·Mar 25, 2024SaveLearn
Direct activation of PMS by highly dispersed amorphous CoOx clusters in anatase TiO2 nanosheets for efficient oxidation of biomass-derived alcoholsDeveloping a green and cost-effective catalytic system for the selective oxidation of biomass-derived alcohols is vital for the sustainable synthesis of fine chemicals. Herein, highly dispersed…Zhiwei Jiang, Zhiyue Zhao, Xin Li et al.·Mar 25, 2024SaveLearn
Facile synthesis of CoSi alloy with rich vacancy for base- and solvent-free aerobic oxidation of aromatic alcoholsRational design and green synthesis of low-cost and robust catalysts efficient for the selective oxidation of various alcohols are full of challenges. Herein, we report a fast and solvent-free…Zhiyue Zhao, Zhiwei Jiang, Yizhe Huang et al.·Mar 25, 2024SaveLearn
Preparation of tautomer-pure molecular beams by electrostatic deflectionTautomers are ubiquitous throughout chemistry, and typically considered inseparable in solution. Yet (bio)chemical activity is highly tautomer specific, with common examples being the amino and…Grite L. Abma, Michael A. Parkes, Daniel A. Horke·Mar 25, 2024SaveLearn
Facile synthesis of micro-flower NiCo2O4 assembled by nanosheets efficient for electrocatalysis of waterEffective regulation of the morphology of transition metal spinel structures is crucial for creating efficient and stable bifunctional catalysts for electrocatalysis of water. In this work,…Yujie Wang, Yan Duan, Yuwen Chen et al.·Mar 25, 2024SaveLearn
Topological iron silicide with H* intermediate modulated surface for efficient electrocatalytic hydrogenation of nitrobenzene in neutral mediumElectrocatalytic hydrogenation of nitrobenzene (Ph-NO2) reaction (EHNR) has been considered as a potential alternative to the traditional thermocatalytic process in the production of high-value…Yuchen Wang, Yaoyu Liu, Zhiyue Zhao et al.·Mar 25, 2024SaveLearn
Highly dispersed Ru nanoparticles anchored on NiAl layered double oxides catalyst for selective hydrodeoxygenation of vanillinThe hydrodeoxygenation (HDO) of lignin-derived feedstocks into value-added chemicals with high efficiency and selectivity is desirable for the utilization of biomass resource. The complex…Yongjian Zeng, Lu Lin, Di Hu et al.·Mar 25, 2024SaveLearn
Floquet-Magnus Expansion and Fer Expansion Approaches Revisited to Investigate the Chemical Shift Anisotropy During the Triple Oscillating Field Technique Irradiation in Solid-State NMRThe Floquet-Magnus and Fer expansion schemes were introduced in solid-state nuclear magnetic resonance (NMR) in 2011 and 2006, respectively. Key features of the Floquet magnus expansion are its…Eugene Stephane Mananga·Mar 25, 2024SaveLearn
Acceleration of Fe3+/Fe2+ cycle in garland-like MIL-101(Fe)/MoS2 nanosheets to promote peroxymonosulfate activation for sulfamethoxazole degradationIron-based molybdenum disulfide (Fe-MoS2) has emerged as a Fenton-like catalyst for the highly efficient degradation of antibiotics, but the structure-activity relationship remains elusive.…Ke Zhu, Wenlei Qin, Yaping Gan et al.·Mar 24, 2024SaveLearn
Reactions dynamics for X + H2 insertion reactions(X=C(1D), N(2D), O(1D), S(1D)) with Cayley Propagator ring-polymer molecular dynamicsIn this work, rate coefficients of four prototypical insertion reactions, X + H2 -- H + XH (X=C(1D), N(2D), O(1D), S(1D)) and associated isotope reactions are calculated based on ring polymer…Wenbin Jiang, Yuhao Chen, Yongle Li·Mar 24, 2024SaveLearn
Spectral profile of ro-vibrational transitions of HCl broadened by He, Ar and SF6: testing the β-correction to the Hartmann-Tran profile and the speed dependent (complex) hard collision modelThe β-correction to the Hartmann-Tran (HT) profile, recently introduced to model the spectral shape of a molecular transition strongly affected by the Dicke narrowing effect (Konefal et al.,…T. Le, J. -L. Domenech, N. H. Ngo et al.·Mar 23, 2024SaveLearn