Investigation of photophysical properties and potential biological applications of substituted tris(polypyridyl)ruthenium(II) complexes by T. Sumitha Celin, G. Allen Gnana Raj, T. S. Prathima, M. M. Balamurali

“…The variations in the electronic properties of the complex in the ground and excited states were determined by density functional theory (DFT) methods, and their effects on the anticancer, antioxidant, and antimicrobial activities were also evaluated by molecular docking and dynamic simulation studies. …”
Get full text

Adsorption in Slit Pores and Pore-Size Distribution: A Molecular Layer Structure by E.A. Ustinov, D.D. Do

“…The adsorption of nitrogen at 77.35 K and argon at 87.29 K on activated carbons is analyzed to illustrate the potential of this theory, and the derived pore-size distribution is compared favourably with that obtained by the Density Functional Theory (DFT). The model is less time-consuming than methods such as the DFT and Monte-Carlo simulation, and most importantly it can be readily extended to the adsorption of mixtures and capillary condensation phenomena.…”
Get full text

Dependence of Geometric and Spectroscopic Properties of Double-walled Boron Nitride Nanotubes on Interwall Distance by Metin Aydin

“…We have used density functional theory (DFT) and time dependent (TD)-DFT to systematically investigate the dependency of the geometric and vibroelectronic properties of zigzag and armchair-type doublewalled boron nitride nanotubes ((0,m)@(0,n) and (m,m) @(n,n)-DWBNNTs) on the interwall distance (ΔR) and the number of unit cells. …”
Get full text

On the enhancement of the efficiency of concentrated solar power plants using nanofluids based on a linear silicone fluid and Pt nanoparticles by Juan Jesús Gallardo, Desireé De los Santos, Iván Carrillo-Berdugo, Rodrigo Alcántara, Javier Navas

“…Specific heat enhancements are also discussed in view of the strength of the interactions between methyl siloxane groups and low Miller index surfaces of Pt, with data from density functional theory simulations.…”
Get full text

DFT Calculations and Molecular Docking Studies on a Chromene Derivative by Najet Aouled Dlala, Younes Bouazizi, Houcine Ghalla, Naceur Hamdi

“…The molecular geometry and the vibrational frequencies are computed in the frame of density functional theory at the B3LYP/6-311++G(d,p) level of theory. …”
Get full text

Photoinduced hidden monoclinic metallic phase of VO2 driven by local nucleation by Feng-Wu Guo, Wen-Hao Liu, Zhi Wang, Shu-Shen Li, Lin-Wang Wang, Jun-Wei Luo

“…Here we employ the real-time time-dependent density functional theory to track the dynamic evolution of atomic and electronic structures in photoexcited VO2, revealing the emergence of a long-lived monoclinic metal phase under low electronic excitation. …”
Get full text

The Effect of Interaction between Nanofillers and Epoxy on Mechanical and Thermal Properties of Nanocomposites: Theoretical Prediction and Experimental Analysis by S. Khostavan, M. Fazli, M. Ghorbanzadeh Ahangari, Y. Rostamiyan

“…In this paper, we first investigated interaction between carbon nanotube (CNT) and montmorillonite clay (MMT) absorbing on epoxy surface in a theoretical study based on the density functional theory (DFT) calculations. Results showed the interaction energy of -1.93 and -0.11 eV for MMT/epoxy and CNT/epoxy, respectively. …”
Get full text

Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate by N. Kanagathara, V. J. Thanigaiarasu, V. Sabari, S. Elangovan

“…The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory using B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics of the molecular complex. …”
Get full text

Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene by Nicole Creange, Costel Constantin, Jian-Xin Zhu, Alexander V. Balatsky, Jason T. Haraldsen

“…We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simulate the electronic band structure and show the effects of impurity doping (0–3.91%) in graphene on the electron density, refractive index, optical conductivity, and extinction coefficient for each doping percentage. …”
Get full text

Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface by Rebaz A. Omer

“…The research uses Density Functional Theory (DFT) calculations and Monte Carlo (MC) simulations to compute quantum chemical parameters, Fukui function, and noncovalent interactions. …”
Get full text

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE by Ibrahim Tijjani Ibrahim, Adamu Uzairu, Balarabe Sagagi

“… In order to develop quantitative structure-activity relationship (QSAR), for predicting antiulcer activity of hydroxamic acid analogues use as dataset and their antiulcer activity were obtained from the literature. Density Functional Theory (DFT) using B3LYP/6-31G* quantum chemical calculation method was used to find the optimized geometry of the studied compounds. …”
Get full text

Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal by Abdulmujeeb T. Onawole, Ibnelwaleed A. Hussein, Hassan I. Nimir, Musa E. M. Ahmed, Mohammed A. Saad

“…In this work, the chelating abilities of four novel chemicals, designed using the in silico technique of density functional theory (DFT), are studied as potential iron sulfide scale removers. …”
Get full text

Theoretical understanding of water splitting by analyzing nanocatalyst photoabsorption spectra by Gollapalli Prince, Caspary Toroker Maytal

“…In the recent decade, a combination of different theoretical methods starting from density functional theory up to Bethe–Salpeter equation accounting for excitonic effects helped to establish that the *O intermediate is the rate limiting step in agreement with experimental data. …”
Get full text

Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells by Rody Soto-Rojo, Jesús Baldenebro-López, Daniel Glossman-Mitnik

“…Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital and the Lowest Unoccupied Molecular Orbital, and ultraviolet-visible absorption spectra were calculated by Density Functional Theory (DFT) and Time-Dependent-DFT. All molecular properties were analyzed to decide which dye was the most efficient. …”
Get full text

Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations by Can Ding, Xing Hu, Lu Feng

“…Based on the first-principles calculation method of density functional theory (DFT), the adsorption characteristics of intrinsic state graphene and Mo-doped graphene adsorbing SF6 and its substitute gas decomposition products are calculated and analyzed. …”
Get full text

Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method by Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi

“…The computational evaluation was performed with density functional theory (DFT) at B3LYP/6−311++G(d,p) level of theory and drug-like characteristics rendered from ADMET analysis. …”
Get full text

Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method by Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi

“…The computational evaluation was performed with density functional theory (DFT) at B3LYP/6−311++G(d,p) level of theory and drug-like characteristics rendered from ADMET analysis. …”
Get full text

Effect of Constituent Units, Type of Interflavan Bond, and Conformation on the Antioxidant Properties of Procyanidin Dimers: A Computational Outlook by Ana María Mendoza-Wilson, René Renato Balandrán-Quintana

“…The objective of this study was to analyze the effect of the constituent units, type of interflavan bond, and conformation on the antioxidant properties of PC dimers including PB3, PB4, PB5, PB6, PB7, and PB8, using the density functional theory (DFT) computational method. The analysis was performed in function of parameters that allow determining the ability of the molecules to transfer or to capture electrons, among which the chemical potential, bond dissociation enthalpy (BDE), gap energy, Fukui indices, and charge distribution of HOMO-LUMO orbitals. …”
Get full text

First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction by Bei Xu, Changjun Zhu, Xiaomin He, Yuan Zang, Shenghuang Lin, Lianbi Li, Song Feng, Qianqian Lei

“…Based on the density functional theory, the work of adhesion, relaxation energy, density of states, and total charge density are calculated. …”
Get full text

Structural transformations and stability of benzo[a]pyrene under high pressure by Wenju Zhou, Andrey Aslandukov, Anastasiia Minchenkova, Michael Hanfland, Leonid Dubrovinsky, Natalia Dubrovinskaia

“…According to density functional theory calculations, BaP-III is the most stable phase above 3.5 GPa. …”
Get full text