87 Results Found

Density functional theory (DFT) benchmark studies of ¹H and ¹³C NMR chemical shifts often yield differing conclusions, likely due to non-optimal test molecules and non-standardized data acquisition. To address this issue, we carefully selected and me...

Accurate modeling of nonbonded interactions between protein kinases and their small molecule inhibitors is essential for structure-based drug design. Quantum chemical methods such as density functional theory (DFT) hold significant promise for quanti...

A range of modern density functional theory (DFT) functionals have been benchmarked against experimentally determined metal hydride bond strengths for three first-row TM hydride complexes. Geometries were found to be produced sufficiently accurately...

Molecularly imprinted polymers (MIPs) are promising sorbents for selectively capturing pharmaceutically active compounds (PhACs), but design remains slow because candidate screening is largely experimental or based on computationally expensive method...

2,3,5-triphenyl-2H-tetrazol-3-ium (TPT) chloride was studied through a combination of theoretical methods and experimental data, revealing structural and physical-chemical properties of the hydrate salt, [TPT]Cl·H₂O. The previously reported cr...

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods,...

Researchers carrying out calculations using the DFT method face the problem of the correct choice of the exchange-correlation functional to describe the quantities they are interested in. This article deals with benchmark calculations aimed at testin...

The correlation consistent Composite Approach for transition metals (ccCA-TM) and density functional theory (DFT) computations have been applied to investigate the fluxional mechanisms of cyclooctatetraene tricarbonyl chromium ((COT)Cr(CO)₃) and 1,3,...

The one-dimensional (1D) Sb(III)-based organic–inorganic hybrid perovskite (AImd)₂¹_∞[SbI₅] (AImd = 1-allylimidazolium) crystallizes in the orthorhombic, centrosymmetric space group Pnma. The structure consists of corner-sharing [SbI₆] oct...

Highly unsaturated chain molecules are interesting due to their potential application as nanowires and occurrence in interstellar space. Here, we focus on predicting the electronic spectra of polyynic nitriles HC_2m+1N (m = 0–13) and dinitriles...

Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a direct impact on research fields, such as chemistry, climate, biology, and industry. Ions play a crucial role in the structure of the surrounding network of wate...

The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances i...

Soot molecules are hazardous compounds threatening human health. Computational chemistry provides efficient tools for studying them. However, accurate quantum chemistry calculation is costly for the simulation of large-size soot molecules and high-th...

The availability of thermochemical properties allows for the prediction of the equilibrium compositions of chemical reactions. The accurate prediction of these can be crucial for the design of new chemical synthesis routes. However, for new processes...

The spin–spin coupling constants in ethane, methylamine, and methanol have been calculated using density-functional theory (DFT), coupled-cluster singlesand-doubles (CCSD) theory, and multiconfigurational self-consistent field (MCSCF) theory so as to...

We review the first successes and failures of a “new wave” of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of “enhanced”, dispersion (D), and/or hydrogen-bond (H) corrected density...

The understanding of the excited-state properties of electron donors, acceptors and their interfaces in organic optoelectronic devices is a fundamental issue for their performance optimization. In order to obtain a balanced description of the differe...

The electronic and phonon bands of Skaergaardite are investigated using density functional theory (DFT) as implemented in Quantum ESPRESSO. Skaergaardite is a copper palladium mineral (CuPd) found in the Skaergaard intrusion with a CsCl-type (B2) str...

As the complexity of Very-Large-Scale Integration (VLSI) circuits escalates, Design-for-Test (DFT) faces significant challenges. Traditional script-based automation flows are increasingly complex and present a high technical barrier for non-specialis...

The conformational dependence of the matrix element for spin–orbit coupling and of the electronic coupling for charge separation are determined for an electron donor–acceptor system containing a pyrene acceptor and a dimethylaniline donor...

In this study, poly(3,4-ethylenedioxythiophene), a benchmark-conducting polymer, was doped by protons. The doping and de-doping processes, using protonic acid and a base, were fully reversible. We predicted possible doping sites along the polymer cha...

Density functional theory (DFT) is used extensively for the first-principles calculation of hyperfine coupling constants in both main-group and transition metal systems. As with many other properties, the performance of DFT for hyperfine coupling con...

Aromatic hydrocarbons with fused benzene rings and regular triangular shapes, called n-triangulenes according to the number of rings on one edge, form groundstates with n-1 unpaired spins because of topological reasons. Here, we focus on methodologic...

Dye aggregates are of interest for excitonic applications, including biomedical imaging, organic photovoltaics, and quantum information systems. Dyes with large transition dipole moments ($\mathsf{\mu }$) are necessary to optimize coupling within dye aggregates...

Metadynamics calculations of large chemical systems with ab initio methods are computationally prohibitive due to the extensive sampling required to simulate the large degrees of freedom in these systems. To address this computational bottleneck, we...

This study presents an integrated experimental and theoretical investigation of two pharmacologically significant neolignans—magnolol and honokiol—with the aim of characterizing their structural and spectroscopic properties in detail. Exp...

The present benchmark calculations testify to the validity of time-dependent density functional theory (TD-DFT) when exploring the low-lying excited states potential energy surfaces of models of phenylalanine protein chains. Among three functionals s...

A systematic density functional theory (DFT) and time-dependent DFT (TD-DFT) investigation of aluminum phosphide (Al_xP_x) nanoparticles with diverse dimensionalities and geometries is presented. Starting from a cubic-like Al₄P₄ building block, a serie...

In this study, we report the synthesis of a new organic–inorganic molecular salt of the clinically used antifungal drug fluconazole, (H2Fluconazole).SnCl₆.2H₂O. By detailed investigation and analysis of its structural properties, we show that t...

The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1–SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory...

Molecular geometry, infrared (IR) vibrational frequencies, and ultraviolet–visible (UV-Vis) electronic absorption spectra of the trivalent iron tris(acetylacetonate) complex, Fe(III)(acac)₃, were computed using hybrid meta-generalized gradient...

The lowest-energy isomer of C ${}_2$ Si ${}_2$ H ${}_4$ is determined by high-accuracy ab initio calculations to be the bridged four-membered ring 1,2-didehydro-1,3-disilabicyclo[1.1.0]butane (1), contrary to prior theoretical and experimental...

Full-potential linearized augmented plane wave (LAPW) and APW plus local orbital (APW+$lo$) codes differ widely in both their user interfaces and in capabilities for calculations and analysis beyond their common central task of all-electron solution of...

Cyanobacteriochromes are compact and spectrally diverse photoreceptor proteins that are promising candidates for biotechnological applications. Computational studies can contribute to an understanding at a molecular level of their wide spectral tunin...

Crystal structure prediction is based on the assumption that the most thermodynamically stable structure will crystallize first. The existence of other structures such as polymorphs or from counterenantiomers requires an accurate calculation of the e...

We assess the feasibility of efficiently calculating accurate thermodynamic properties of (SiO₂)_n·(H₂O)_m nanoclusters, using classical interatomic forcefields (FFs). Specifically, we use a recently parameterized FF for hydroxylated bulk silica system...

Polyphenolic compounds are now widely studied using computational chemistry approaches, the most popular of which is Density Functional Theory. To ease this process, it is critical to identify the optimal level of theory in terms of both accuracy and...

Hydrogen atom abstraction from propargyl C-H sites of alkynes plays a critical role in determining the reactivity of alkyne molecules and understanding the formation of soot precursors. This work reports a systematic theoretical study on the reaction...

Vibrational modes of pyrazinamide (PZA), 3-hydroxybenzoic acid (3-hBA), and their cocrystal were characterized using terahertz time-domain (THz-TDS) and Raman vibrational spectroscopic techniques. In experimental THz spectra, the cocrystal has charac...

This study explores the inhibitory potential of the flavonoids resokaempferol and tectochrysin against both wild-type and H1047R mutant forms of PI3Kα, aiming to expand the repertoire of targeted cancer therapies. Employing an array of computat...

Although correlation filter-based trackers (CFTs) have made great achievements on both robustness and accuracy, the performance of trackers can still be improved, because most of the existing trackers use either a sole filter template or fixed featur...

This study combines experimental and density functional theory (DFT) to evaluate the influence of alkaline cation characteristics on the electronic structure and photodegradation efficacy of organic dyes in MNbO₃ (M = Na, K) perovskites. The X-ray Ph...

Backpack computers require powerful, intelligent computing capabilities for field wearables while taking energy consumption into careful consideration. A recommended solution for this demand is the CPU + NPU-based SoC. In many wearable intelligence a...

Accurate estimates of intermolecular interaction energy, ΔE, are crucial for modeling the properties of organic electronic materials and many other systems. For a diverse set of 50 dimers comprising up to 50 atoms (Set50-50, with 7 of its membe...

Due to their great balance between excellent performance and high efficiency, discriminative correlation filter (DCF) tracking methods for unmanned aerial vehicles (UAVs) have gained much attention. Due to these correlations being capable of being ef...

Experimental researchers have found that the organic solar cell (OSC) based on DRCN5T (an oligothiophene) possesses excellent power conversion efficiency (PCE) of 10.1%. However, to date, there have been few studies about halogenation of DRCN5T, and...

Accurate predictions of elastic properties under varying doping concentrations and temperatures are critical for designing reliable silicon-based micro-/nano-electro-mechanical systems (MEMS/NEMS). Empirical potentials typically lack accuracy for ela...

Unlike 2-dimensional (2D) images, direct 3-dimensional (3D) point cloud processing using deep neural network architectures is challenging, mainly due to the lack of explicit neighbor relationships. Many researchers attempt to remedy this by performin...

Gold(I) metal complexes are finding increasing applications as therapeutic agents against a variety of diseases. As their potential use as effective metallodrugs is continuously confirmed, the issue of their administration, distribution and delivery...

The basis set issue has always been one of the most important factors of accuracy in the quantum chemical calculations of NMR chemical shifts. In a previous paper, we developed new pecS-n (n = 1, 2) basis sets purposed for the calculations of the NMR...