How Does Mg2+(aq) Interact with ATP(aq)? Biomolecular Structure through the Lens of Liquid-Jet Photoelectron SpectroscopySite-specific information on how adenosine triphosphate in the aqueous phase (ATP(aq)) interacts with magnesium (Mg2+(aq)) is a prerequisite to understanding its complex biochemistry. To…Karen Mudryk, Chin Lee, Lukáš Tomaník et al.·Jun 8, 2023SaveLearn
Embedded, micro-interdigitated flow fields in high areal-loading intercalation electrodes towards seawater desalination and beyondFaradaic deionization (FDI) is a promising technology for energy-efficient water desalination using porous electrodes containing redox-active materials. Herein, we demonstrate for the first time the…Vu Q. Do, Erik R. Reale, Irwin C. Loud et al.·Jun 8, 2023SaveLearn
Plasma processes affecting etching and growth of nitride materialsThe main goal of this research was to determine the key reagents during the highly Si3N4/SiO2 selective etching. The experiments were conducted, where both Si3N4 and SiO2 samples were etched by…Yuri Barsukov·Jun 7, 2023SaveLearn
RPA, an accurate and fast method for the computation of static non-linear optical propertiesThe accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase…Pau Besalú-Sala, Fabien Bruneval, Ángel José Pérez-Jiménez et al.·Jun 7, 2023SaveLearn
Cold CAS Ion Trap -- 22 pole trap with ring electrodes for astrochemistryThe enhancement of a cryogenic radio frequency 22 pole trap instrument by the addition of ring electrodes is presented in detail. The ring electrodes tightly surround the poles and only a fraction of…Pavol Jusko, Miguel Jiménez-Redondo, Paola Caselli·Jun 7, 2023SaveLearn
Local density approximation for excited statesThe ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a century. For half a…Tim Gould, Stefano Pittalis·Jun 6, 2023SaveLearn
Polarizability Plays a Decisive Role in Modulating Association Between Molecular Cations and AnionsElectrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences…Chase E. Herman, Arjun Valiya Parambathu, D. N. Asthagiri et al.·Jun 6, 2023SaveLearn
Advantages of multi-dimensional biasing in accelerated dynamics: application to the calculation of the acid pKa for acetic acidThe use of accelerated sampling methods such as metadynamics has shown significant advantage in calculations that involve infrequent events, which would otherwise require sampling a prohibitive…Jiasen Guo, Alberto Albesa, Carlos Wexler·Jun 6, 2023SaveLearn
Doubly Stochastic Graph-based Non-autoregressive Reaction PredictionOrganic reaction prediction is a critical task in drug discovery. Recently, researchers have achieved non-autoregressive reaction prediction by modeling the redistribution of electrons, resulting in…Ziqiao Meng, Peilin Zhao, Yang Yu et al.·Jun 5, 2023SaveLearn
Machine Learning Framework for Modeling Exciton-Polaritons in Molecular MaterialsA light-matter hybrid quasiparticle, called a polariton, is formed when molecules are strongly coupled to an optical cavity. Recent experiments have shown that polariton chemistry can manipulate…Xinyang Li, Nicholas Lubbers, Sergei Tretiak et al.·Jun 5, 2023SaveLearn
Improved temperature dependence of rate coefficients for rotational state-to-state transitions in H2O + H2O collisionsAim: We present an improved database of temperature dependent rate coefficients for rotational state-to-state transitions in H2O + H2O collisions. The database includes 231 transitions…Bikramaditya Mandal, Dmitri Babikov·Jun 4, 2023SaveLearn
Structural constraints limit the regime of optimal flux in autocatalytic reaction networksAutocatalytic chemical networks play a predominant role in a large number of natural systems such as in metabolic pathways and in ecological networks. Despite recent efforts, the precise impact of…Armand Despons, Yannick de Decker, David Lacoste·Jun 4, 2023SaveLearn
Equation Generator for Equation-of-Motion Coupled Cluster Assisted by Computer Algebra SystemWe present an equation generator algorithm that utilizes second-quantized operators in normal order with respect to a correlated or non-correlated reference and the corresponding Wick theorem. The…Raúl Quintero-Monsebaiz, Pierre-François Loos·Jun 2, 2023SaveLearn
Efficient calculation of dispersion energy for multireference systems with Cholesky decomposition. Application to excited-state interactionsWe propose an algorithm, that scales with the fifth power of the system size, for computing the second-order dispersion energy for monomers described with multiconfigurational wave functions. This…Michał Hapka, Agnieszka Krzemińska, Marcin Modrzejewski et al.·Jun 2, 2023SaveLearn
The influence of charge ordering in the microscopic structure of monohydroxy alcoholsWhile radiation scattering data provides insight inside the microstructure of liquids, the Debye relation relating the scattering intensity I(k) to the atom-atom structure factors Sab(k) shows…Martina Požar, Bernarda Lovrinčević, Aurélien Perera·Jun 1, 2023SaveLearn
Dynamical correlations in simple disorder and complex disorder liquidLiquids in equilibrium exhibit two types of disorder, simple and complex. Typical simple disorder liquid are liquid nitrogen, or weakly polar liquids. Complex liquids concern those who can form long…Bernarda Lovrinčević, Martina Požar, Ivo Jukić et al.·Jun 1, 2023SaveLearn
A site-site interaction two-dimensional model with water like structural propertiesA site-site interaction model is proposed for water in two-dimension, as an alternative to the traditional Mercedes-Benz model. In MB model, water molecules are modeled as 2-dimensional Lennard-Jones…Tangi Baré, Maxime Besserve, Tomaz Urbic et al.·Jun 1, 2023SaveLearn
Intensity-borrowing mechanisms pertinent to laser cooling of linear polyatomic moleculesA study of the intensity-borrowing mechanisms important to optical cycling transitions in laser-coolable polyatomic molecules arising from non-adiabatic coupling, contributions beyond the…Chaoqun Zhang, Nicholas R. Hutzler, Lan Cheng·Jun 1, 2023SaveLearn
Inspecting molecular aggregate quadratic vibronic coupling effects using squeezed coherent statesWe present systematic comparison of three quantum mechanical approaches describing excitation dynamics in molecular complexes using the Time-Dependent variational principle (TDVP) with three…Mantas Jakučionis, Agnius Žukas, Darius Abramavičius·Jun 1, 2023SaveLearn
Modeling Molecular J and H Aggregates using Multiple-Davydov D2 AnsatzThe linear absorption spectrum of J and H molecular aggregates is studied using the time-dependent Dirac-Frenkel variational principle (TDVP) with the multi-Davydov D2 (mD2) trial wavefunction…Mantas Jakučionis, Agnius Žukas, Darius Abramavičius·Jun 1, 2023SaveLearn
Simulation of ab initio optical absorption spectrum of β-carotene with fully resolved S0 and S2 vibrational normal modesElectronic absorption spectrum of beta-carotene (b-Car) is studied using quantum chemistry and quantum dynamics simulations. Vibrational normal modes were computed in optimized geometries of the…Mantas Jakučionis, Ignas Gaižiūnas, Juozas Šulskus et al.·Jun 1, 2023SaveLearn
An Expansion of Polarization Control Using Semiconductor-Liquid JunctionsThis report builds upon work introducing the concept of independent control over current and potential in electrocatalytic systems, as a means of improving control over their product selectivity.…Peter Agbo·May 31, 2023SaveLearn
Electronic paddle-wheels in a solid-state electrolyteSolid-state superionic conductors (SSICs) are promising alternatives to liquid electrolytes in batteries and other energy storage technologies. The rational design of SSICs and ultimately their…Harender S. Dhattarwal, Rahul Somni, Richard C. Remsing·May 31, 2023SaveLearn
Coupled cluster simulation of impulsive stimulated X-ray Raman scatteringTime-dependent equation-of-motion coupled cluster (TD-EOM-CC) is used to simulate impulsive stimulated x-ray Raman scattering (ISXRS) of ultrashort laser pulses by neon, carbon monoxide, pyrrole, and…Alice Balbi, Andreas S. Skeidsvoll, Henrik Koch·May 31, 2023SaveLearn
Static Embedding with Pair Coupled Cluster Doubles Based MethodsQuantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT)…Rahul Chakraborty, Katharina Boguslawski, Paweł Tecmer·May 31, 2023SaveLearn