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Semiempirical Calculations
Semiempirical quantum mechanical calculations are based on the Schrödinger equation. This chapter deals with SCF semiempirical methods, in which...
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A semiempirical method optimized for modeling proteins
ContextIn recent years, semiempirical methods such as PM6, PM6-D3H4, and PM7 have been increasingly used for modeling proteins, in particular...
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Ab Initio Calculations
Ab initio calculations rest on solving the Schrödinger equation; the nature of the necessary approximations determines the level of the calculation....
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Density Functional Calculations
Density functional theory (DFT) is based on the two Hohenberg-Kohn theorems, which state that the ground state properties of an atom or molecule are...
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Density Functional Theory Calculations for Spin Crossover Complexes
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic...
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Semiempirical Method for Determining the Velocities of Phases During Fluidization and Settling in a Self-Similar Region
AbstractAn expression is obtained for determining the dimensionless velocity in the processes of settling and fluidization for spherical,...
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Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method
ContextThe reactivity of graphene oxide (GO) with amines is related to the ring-opening of the epoxy groups in its basal surface, as addressed...
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Quantum-Chemical Calculations of the Enthalpy of Formation for 5/6/5 Tricyclic Tetrazine Derivatives Annelated with Nitrotriazoles
AbstractThis paper presents the study of the calculated physicochemical properties of new high-energy 5/6/5 tricyclic structures, which are 1,2,3,4-...
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Corrosion inhibition behavior of 2-(4-methoxyphenyl)-benzothiazole on mild steel corrosion through design of experiments approach, quantum chemical calculations and molecular dynamics simulation
In this research, corrosion inhibition of 2-(4-methoxyphenyl)-benzothiazole as a novel inhibitor was considered by electrochemical impedance...
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Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters
In this work, we explore the possibility of using computationally inexpensive electronic structure methods, such as semiempirical and DFTB...
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An Outline of What Computational Chemistry Is All About
You can calculate molecular geometries, rates and equilibria, spectra, and other physical properties with the tools of computational chemistry:...
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Thermodynamic properties of quaternary systems based on hafnia: a high-temperature mass spectrometric study and modeling
The composition of vapor over ceramic samples of the La 2 O 3 −Sm 2 O 3 −Y 2 O 3 −HfO 2 and La 2 O 3 −Sm 2 O 3 −ZrO 2 −HfO 2 systems, the vaporization rates of the samples,...
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GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems
Purification of the density matrix methods should be employed when dealing with complex chemical systems containing many atoms. The running times for...
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High-Temperature Thermodynamic Properties of Hafnium and Rare Earth Oxide Ceramics
AbstractPrevious experimental data on the vaporization and high-temperature thermodynamic properties of hafnium and rare earth oxide ceramics are...
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Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations
The synthetic cyclohexenecarboxylate ester antiviral Oseltamivir (O) have been theoretically studied by B3LYP/6–311 + + G** calculations to estimate...
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Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculations
Recently, molecular hydrogen has been found to exhibit antioxidation activity through many clinical experiments, but the mechanism has not been fully...
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Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations
We study the encapsulation of anticancer drug, where a Carboplatin molecule gets inside a BN nanotube (14,0), via DFT and semiempirical method...
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The Existence Regions for Direct Three-Body Recombination of Cesium and Bromide Ions in the Presence of Krypton, Xenon, and Mercury Atoms
AbstractWithin the framework of the quasiclassical trajectory method on semiempirical diabatic potential energy surfaces, we have considered the...
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EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics
Direct NDDO-based Born-Oppenheimer molecular dynamics (MD) have been implemented in the semiempirical molecular orbital program EMPIRE. Fully quantum...
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Möbius carbon nanobelts interacting with heavy metal nanoclusters
ContextThe interaction between carbon nanostructures and heavy metal clusters is of great interest due to their potential applications as sensors and...
