Abstract The ground and excited state calculations at key geometries, such as the Frank–Condon (FC) conical intersection (CI) are essential for understanding photophysical properties. To compute these geometries on noisy intermediate-scale quantum devices, we proposed a strategy that combined chemistry-inspired spin-restricted ansatz new calculation method called variational eigensolver under automatically-adjusted constraints (VQE/AC). Unlike conventional method, deflation, VQE/AC does not...

Abstract Conventional molecular geometry searches on a potential energy surface (PES) utilize gradients from quantum chemical calculations. However, replacing calculations with noisy computer measurements generates errors in the energies, which makes optimization using gradient difficult. One gradient‐free method that can potentially solve this problem is Bayesian (BO). To use BO search, an acquisition function (AF), involves objective variable, must be defined suitably. In study, we propose...

C-glycosyltransferases have garnered attention owing to their ability synthesize C-glycosides with high conversion and selectivity in one-pot reactions. Their potential rational enzyme engineering makes them valuable for the synthesis of diverse C-glycosides. However, detailed reaction mechanism remains unclear. To address this, we investigated C-glycosylation phloretin catalyzed by glycosyltransferase GgCGT presence coenzyme UDP-glucose. Using density functional theory (DFT) calculations on...

Thermal storage, a technology that enables us to control thermal energy, makes it possible reuse huge amount of waste heat, and materials with the ability treat larger energy are in high demand for energy-saving societies. Sugar alcohols now one promising candidate phase change (PCMs) because their large storage density. In this study, we computationally design experimentally unknown non-natural sugar predict density as basic step toward development new performance PCMs. The alcohol...

Sugar alcohols are one promising candidate for phase-change materials (PCMs) in energy industrial societies because of their large thermal storage capacity. In this paper, we investigate the melting point and enthalpy fusion related to six-carbon sugar (galactitol, mannitol, sorbitol, iditol) by molecular dynamics simulations elucidate physical principles required new PCM design. The computational points enthalpies reproduce experimental trend qualitatively. On basis decomposition analysis...

By means of an initial electrochemical carbon dioxide reduction reaction (eCO2RR), both the current and Faradaic efficiency eCO2RR on boron-doped diamond (BDD) electrodes were significantly improved. Here, this effect is referred to as self-activation BDD. Generally, generation radical anions (CO2•-) most recognized pathway leading formation hydrocarbons oxygenated products. However, process enabled take place at a low potential, that is, energy, where CO2•- hardly produced. In work, we...

In this study, we conducted simulations to explore the formation of solid electrolyte interphase (SEI) films in a lithium-ion battery (LIB) system containing 1.1 M lithium hexafluorophosphate (LiPF6) and ethylene carbonate (EC) at different electric potential (EP) differences (1.0, 2.0, 3.0, 4.0 V). Using Red Moon (RM) method combined with constant-EP approach, observed decrease fractional accessible volume (FAV) SEI as EP difference increased. These findings suggest that film formed an V...

In biomembranes a variety of antioxidants work to suppress oxidative damage. Vitamin E and ubiquinol are among the most important lipid-soluble antioxidants, which trap lipid peroxyl radicals directly or cooperatively in regeneration vitamin by ubiquinol. Here, we investigate latter reaction using variational transition-state theory with multidimensional tunneling corrections. The result shows that system forms compact H-bonded complex significantly rearranging donor acceptor moieties, leads...

Polymer informatics, which involves the application of data-driven science to polymers, has attracted considerable interest. However, developing adequate descriptors for particularly copolymers, facilitate machine learning models with limited datasets remains a challenge. To address this issue, we computed sets parameters, including reaction energies and activation barriers elementary reactions in early stage radical polymerization, 2500 radical-monomer pairs derived from 50 commercially...

Despite strong electrostatic repulsion, like-charged ions in aqueous solution can effectively attract each other via ion-water interactions. In this paper we investigate such an effective interaction of water by using the 3D-RISM-SCF method (i.e., electronic structure theory combined with three-dimensional integral equation for molecular solvents). Free energy profiles are calculated at CCSD(T) level a series including guanidinium (Gdm(+)), alkyl-substituted ammonium, and aromatic amine...

Cyclometalated iridium(III) complexes have been used in various optical materials, including organic light-emitting diodes (OLEDs) and photocatalysts, a deeper understanding prediction of their luminescence quantum yields (LQYs) greatly aid accelerating material design. In this study, we integrated density functional theory (DFT) calculations with machine learning (ML) techniques to extract factors controlling LQY. Although substantial data set Ir(III) LQYs is indispensable for constructing...

This paper describes an improved hemispherical retarding type energy analyzer for IC testing using electron beam. A has been proposed but it produces a voltage measurement error of more than 10% even optimum slice level. The deficiencies the and our arrangement are investigated by analysis potential distribution high resistance film. control grid buffer introduced in new to generate spherical extraction field. In addition, detector is arranged give collection field outside grid. only 2%...

Abstract Proton‐coupled electron transfer (PCET) and hydrogen atom (HAT) reactions of the phenoxyl/phenol couple are studied theoretically by using wave function theory (WFT) as well DFT methods. At complete active space self‐consistent field (CASSCF) level, geometry optimization is found to give two transition states (TSs); one PCET type with benzene rings being nearly coplanar, other HAT taking a stacking structure. Geometry at (semilocal) on hand, only state (i.e., PCET‐type one) fail...

Aqueous electrolytes have the potential to overcome some of safety issues associated with current Li-ion batteries intended for large-scale applications such as stationary use. We recently discovered a lithium-salt dihydrate melt, viz., Li(TFSI)0.7(BETI)0.3·2H2O, which can provide wide window over 3 V; however, its reductive stability strongly depends on electrode material. To understand underlying mechanism, interfacial structures several electrodes (C, Al, and Pt) were investigated by...

Computational models including electrode polarization can be essential to study electrode/electrolyte interfacial phenomena more realistically. We present here a constant‐potential classical molecular dynamics simulation method based on the extended Lagrangian formulation where fluctuating atomic charges are treated as independent dynamical variables. The is applied graphite/ionic liquid system for validation and kinetics study. While correct adiabatic achieved with sufficiently small...

Polymer informatics, which involves applying data-driven science to polymers, has attracted considerable research interest. However, developing adequate descriptors for particularly copolymers, facilitate machine learning (ML) models with limited data sets remains a challenge. To address this issue, we computed of parameters, including reaction energies and activation barriers elementary reactions in the early stage radical polymerization, 2500 radical–monomer pairs derived from 50...

Potential of zero charge (PZC) is essential in electrochemistry to understand physical and chemical phenomena at the interface between an electrode a solution. A negative potential shift from work function PZC has been experimentally observed metal/ionic liquid (IL) system, but mechanism remains unclear controversial. In this paper we provide valuable insight into on Au/IL (1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide: [BMIM][TFSA]) system using computational approach...

We have developed an electron beam (EB) probing system with ultrahigh time resolution of 10 ps. To achieve this, the distortion rise/fall observed waveform must be less than ps and scale In newly system, is for times more 100 This was achieved by using trough-type traveling-wave deflectors low jitter circuits EB pulse generation. The phase shifter electrical correction. can applied to internal diagnosis very high speed ICs, such as GaAs ICs.

The structural and dynamical properties of water can be greatly altered by the anisotropic interfacial environment. Here, we study intermolecular vibration relaxation dynamics a film droplet on graphene surface based low-frequency Raman spectra calculated from molecular simulations. systems show weakened libration peak an enhanced hydrogen bond (HB) stretching compared to spectrum bulk water, which are attributed softened orientation motion. We also find that collective polarizability in is...

To reduce the error caused by local field effect in electron beam voltage measurement, a hemispherical retarding energy analyzer extraction system for secondary electrons has been investigated. Based on results of experiments, an improved was devised, which planar grid combined with spherical and grids. It can generate uniform about 800 V/mm, keeping spherical. Linearization reduced to ±0.15 V. Measurement also one-tenth our previously developed analyzer. Typically is less than ±0.3 V...

New automatic through hole inspection techniques for printed wiring boards (PWBs) were developed. The new method called Leakage Light Detection can detect defects such as cracks and breaks in plating of holes with aspect ratio large ten. A prototype system is constructed, based on these techniques. This detects a 250 mm × area PWB 8 minutes.

This investigation was done to determine the relationship between arrangement of crystal faces located at tip surface single-crystal 〈100〉 LaB6 cathodes and their emission characteristics from viewpoint beam uniformity. The results indicate that as cone angle spherical increases, angular pattern becomes more uniform due restriction coverage on divergence larger. face appearing is restricted most in flat cathodes, produce a uniformly concentrated pattern. Because strong face, decrease with an...

Conventional molecular geometry searches on a potential energy surface (PES) utilize energies and gradients from quantum chemical calculations. However, replacing calculations with noisy computer measurements generates errors in the energies, which makes optimization using gradient difficult. One gradient-free method that can potentially solve this problem is Bayesian (BO). To use BO search, suitable acquisition function (AF) must be defined. In study, we propose strategy for examine...