Influence of pyridinic nitrogen on tautomeric shifts and charge transport in single molecule keto enol equilibria by G. R. Berdiyorov

“…The reduction of the isomerization barrier and favoring the highly conductive enol form are the main challenges towards practical implementation of this phenomenon. Using density functional theory calculations, we have demonstrated that pyridinic nitrogen in biphenyl molecules with keto-enol tautomerism can successfully make the conductive enol form energetically more favorable. …”
Get full text

First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2 by N. K. Omboga, C. O. Otieno, P. W. O. Nyawere

“…The ground-state energy calculations were performed within Density Functional Theory (DFT) and the generalized gradient approximation using the pseudopotential method with plane-wave basis sets. …”
Get full text

Calculated characterisation of a sensitive gas sensor based on PEDOT:PSS by Mokhtar Aarabi, Alireza Salehi, Alireza Kashaninia

“…Abstract The interactions between poly (3,4‐ethylene dioxythiophene) poly (styrenesulfonate) (PEDOT:PSS) and small gas molecules are studied using non‐equilibrium Green's function formalism based on the density functional theory. The proposed method is implemented in the Tran SIESTA code to benefit from the potential application of PEDOT:PSS as a gas sensor. …”
Get full text

Exploring the electronic and magnetic properties of half-heusler alloy CoMnSb: implications for spintronics by Binay Limbu, Prem Sagar Dahal

“…In this study, we investigated the electronic and magnetic properties of CoMnSb by employing advanced computational methods rooted in Density functional theory and plane-wave pseudo potential approach. …”
Get full text

Refining potential energy surface through dynamical properties via differentiable molecular simulation by Bin Han, Kuang Yu

“…Consequently, both transport coefficients and spectroscopic data can be used to improve the density functional theory based MLP towards higher accuracy. …”
Get full text

Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes by Charles See Yeung, Ya Kun Chen, Yan Alexander Wang

“…Herein, we present theoretical studies of both main group element and transition metal-doped HSWCNTs. Within density functional theory (DFT), we discuss mechanistic details of their proposed synthesis from vacancy-defected SWCNTs and describe their geometric and electronic properties. …”
Get full text

Computational Insights in DNA Methylation: Catalytic and Mechanistic Elucidations for Forming 3-Methyl Cytosine by Mansour H. Almatarneh, Ghada G. Kayed, Mohammednoor Altarawneh, Yuming Zhao, Amita Verma

“…To gain a deeper insight into the formation of 3 mC, we have performed density functional theory (DFT) modeling studies at different levels of theory to clearly map out the mechanistic details for this new methylation approach. …”
Get full text

A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical Properties by Sin-Kai Fang, Hsing-Yang Tsai, Jiun-Wei Hu, Kew-Yu Chen

“…Furthermore, the geometric structures, the frontier molecular orbitals (MOs), and the potential energy curves for 1 in the ground and the first singlet excited state were fully rationalized by density functional theory (DFT) and time-dependent DFT calculations. …”
Get full text

In Silico Study of Ceftaroline’s Molecular Properties by Elso Manuel Cruz Cruz, Eslhey Sánchez Domínguez

“…Molecular properties were calculated according to the Density Functional Theory. Densities of atomic charges and orbital borders were analyzed and compared to the ceftobiprole modeling. …”
Get full text

Molecular Modeling and Spectroscopic Studies of Benzothiazole by V. Sathyanarayanmoorthi, R. Karunathan, V. Kannappan

“…The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated by ab initio and density functional theory (DFT) methods. The assignments of the vibrational spectra have been carried out. …”
Get full text

Study on the Electronic Structures and Optical Properties in Four Directions of Si-NWs Modified by Oxygen Atoms by Xue-Ke Wu, Song Zhang, Yan-Lin Tang

“…In this work, the first-principles study based on density functional theory was applied to investigate the geometries, electronic structures, and optical properties in four directions of the Si-NWs surface, which are modified by oxygen atoms. …”
Get full text

Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects by Thiago Guerra, Itamar Borges

“…A thorough investigation of 2,4,6-trinitrotoluene (TNT) adsorption on a MgO(001) surface was carried out using density functional theory (DFT) combined with periodic boundary conditions. …”
Get full text

Exploring the electronic and magnetic properties of half-heusler alloy CoMnSb: implications for spintronics by Binay Limbu, Prem Sagar Dahal

“…In this study, we investigated the electronic and magnetic properties of CoMnSb by employing advanced computational methods rooted in Density functional theory and plane-wave pseudo potential approach. …”
Get full text

Density Functional Study of Electronic and Structural Properties of Gold-Cadmium Selenide/Telluride Nanoclusters by Shimeles T. Bulbula, Hagos W. Zeweldi

“…The simulations were carried out by using VASP (Vienna Ab-Initio Simulation Package) which utilizes the method of density functional theory (DFT) and plane wave basis set. Optimization was performed to obtain the minimum energy structure. …”
Get full text

Solvation Effects on the Static and Dynamic First-Order Electronic and Vibrational Hyperpolarizabilities of Uracil: A Polarized Continuum Model Investigation by Andrea Alparone

“…Electronic (βe) and vibrational (βv) first-order hyperpolarizabilities of uracil were determined in gas and water solution using the Coulomb-attenuating Density Functional Theory level with the Dunning’s correlation-consistent aug-cc-pVDZ basis set. …”
Get full text

Adsorption of Water Molecule in Graphene/MoS2 Heterostructure with Vacancy Defects in Mo Sites by Hari Krishna Neupane, Narayan Prasad Adhikari

“…First-principle calculations based on the spin-polarized density functional theory (DFT) with vdW corrections by DFT-D2 approach have been carried out to study structural, electronic, and magnetic properties of water-adsorbed graphene/MoS2 heterostructures (system-I), and water-adsorbed graphene/MoS2 heterostructures with vacancy defects in Mo sites (systems-II). …”
Get full text

On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors by M. S. A. Abdel-Mottaleb

“…As a part of our interest in the excited-state dynamics of flexible materials, we have undertaken a theoretical investigation to the photo-induced reactions of 2-[4-(dimethylamino)benzylidene]malononitrile (BMN) by a combination of the density functional theory, its extended time-dependent (TD-DFT) single reference, and ab initio molecular dynamic (MD) simulations. …”
Get full text

Doping Induced Structural Stability and Electronic Properties of GaN Nanotubes by Anurag Srivastava, Mohammad Irfan Khan, Neha Tyagi, Purnima Swaroop Khare

“…The present paper discusses the effect of manganese doping on the structural stability and electronic band gap of chiral (2, 1), armchair (3, 3), and zigzag ((6, 0) and (10, 0)) single walled GaN nanotube by using density functional theory based Atomistix Toolkit (ATK) Virtual NanoLab (VNL). …”
Get full text

Effect of Vacancy Defects on the Electronic Structure and Optical Properties of GaN by Lili Cai, Cuiju Feng

“…The effect of gallium vacancy (VGa) and nitrogen vacancy (VN) defects on the electronic structure and optical properties of GaN using the generalized gradient approximation method within the density functional theory were investigated. The results show that the band gap increases in GaN with vacancy defects. …”
Get full text

Computational Prediction of Electronic and Photovoltaic Properties of Anthracene-Based Organic Dyes for Dye-Sensitized Solar Cells by Hongbo Wang, Qian Liu, Dejiang Liu, Runzhou Su, Jinglin Liu, Yuanzuo Li

“…The photoelectric properties of the three dyes were investigated using density functional theory (DFT). The simulations indicate that the improvement of anthracene-based dyes (the addition of BTZ and the change of alkyl groups to alkoxy chains) can reduce the energy gap and produce a red shift. …”
Get full text