Influence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the DLPNO‐CCSD(T1) atomization energies of neutral H,C,O‐compounds
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27033
Abstract: The impact of complete basis set extrapolation schemes (CBS), diffuse functions, and tight weighted‐core functions on enthalpies of formation predicted via the DLPNO‐CCSD(T1) reduced Feller‐Peterson‐Dixon approach has been examined for neutral H,C,O‐compounds. All tested three‐point… read more here.
Keywords: basis; basis set; tight weighted; weighted core ... See more keywords
Statistical-like signature of molecular basis sets
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3794-5
Abstract: This paper defines the construction of a sequence of functions that might be used to geometrically characterize any GTO set employed in any molecular calculation. Such functions characterizing a basis set act as molecular statistical-like… read more here.
Keywords: like signature; basis set; basis; signature molecular ... See more keywords
On polarization functions for Gaussian basis sets
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04538-7
Abstract: In this work, we introduce a technique to choose polarization functions directly from the primitive set of Gaussian exponent without the necessity to optimize or even reoptimized them. For this purpose, initially, we employed Gaussian… read more here.
Keywords: technique; basis set; basis; gaussian basis ... See more keywords
Light-dependent isomeric effects of polycyclic aromatic hydrocarbons on the predication of DNA cleavage factor efficiency
Sign Up to like & getrecommendations! Published in 2018 at "Structural Chemistry"
DOI: 10.1007/s11224-018-1196-z
Abstract: PAHs, short for polycyclic aromatic hydrocarbons, are a ubiquitous group of chemically related, environmentally persistent organic compounds having diverse structures and varied toxicity. They have been shown to cause mutagenic and carcinogenic effects on organisms… read more here.
Keywords: basis set; basis; cleavage factor; polycyclic aromatic ... See more keywords
Improving new particle formation simulation by coupling a volatility-basis set (VBS) organic aerosol module in NAQPMS+APM
Sign Up to like & getrecommendations! Published in 2019 at "Atmospheric Environment"
DOI: 10.1016/j.atmosenv.2019.01.053
Abstract: Abstract We developed a new modeling framework to simulate aerosol microphysics by incorporating a volatility basis-set (VBS) organic aerosol (OA) module into a three-dimensional (3-D) atmospheric transport model, namely, Nested Air Quality Prediction Modeling System… read more here.
Keywords: particle; basis set; aerosol; volatility ... See more keywords
Comparison of DFT functionals for prediction of band gap of conjugated polymers and effect of HF exchange term percentage and basis set on the performance
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.06.012
Abstract: Abstract The band gap of conjugated polymers is a decisive parameter for their usage in various applications. That is why, the accurate prediction of band gap values is critical in theoretical design of conjugated polymers.… read more here.
Keywords: gap; basis set; band gap; conjugated polymers ... See more keywords
Static second hyperpolarizability of diffuse electron compound M 2 X (M = Li, na; X = H, F): Ab-initio study of basis set effect and electron correlation
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.08.026
Abstract: Abstract Present investigation reveals that diffuse electron compounds M 2 X predict large (10 6 a.u.) γ av value. The basis set dependence of γ av showed that the quality of basis function rather than… read more here.
Keywords: basis set; diffuse electron; second hyperpolarizability; basis ... See more keywords
Structural, physicochemical characterization, theoretical studies of carboxamides and their Cu(II), Zn(II) complexes having antibacterial activities against E. coli
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2016.09.013
Abstract: Abstract The carboxamides; N,N′-bis(thiophene-2-carboxamido)-1,3-diaminopropanol ( L1 ) and N,N′-bis(furan-2-carboxamido)-1,3-diaminopropanol ( L2 ) were synthesized and characterized using 1 H NMR, 13 C NMR, LC-MS and FT-IR spectrum. The molecular geometries of these molecules were optimized… read more here.
Keywords: basis set; theoretical studies; structural physicochemical; physicochemical characterization ... See more keywords
Conformational study of melamine crosslinkers and spectroscopical comparison of HMMM molecules by practical measurements and quantum chemical calculations
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.04.069
Abstract: Abstract To understand and improve network formation processes and performance properties makes structural molecular studies critically important for the coil-coating industry. Crosslinking agents such as hexamethoxymethylmelamine (HMMM) or less methylated derivatives, e.g. methoxymethylmelamine (MMM), are… read more here.
Keywords: basis set; melamine crosslinkers; hmmm molecules; study ... See more keywords
A theoretical approach of the ethanol adsorption on Au(100), Au(110) and Au(111) surfaces
Sign Up to like & getrecommendations! Published in 2019 at "Surface Science"
DOI: 10.1016/j.susc.2019.121458
Abstract: Abstract The adsorption of ethanol on Au(100), Au(110) and Au(111) surfaces was studied using electronic structure calculations under the scheme of the density functional theory (DFT) with van der Waals corrections, vdW-DF2 and PBE functionals,… read more here.
Keywords: 100 110; basis set; adsorption; 111 surfaces ... See more keywords
Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00656
Abstract: Crystal structure prediction (CSP), determining the experimentally observable structure of a molecular crystal from the molecular diagram, is an important challenge with technologically relevant applications in materials manufacturing and drug design. For the purpose of… read more here.
Keywords: structure; energy; basis set; molecular crystal ... See more keywords