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83

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Introduction

Haci Ozisik currently works at the Physics, Aksaray Üniversitesi. Haci does research in Solid State Physics, Computational Physics and Condensed Matter Physics. Their most recent publication is 'Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB2 compound by increased valence electron concentration'.

Additional affiliations

January 2018 - present

January 2007 - January 2016

September 2005 - June 2006

Education

September 2005 - July 2011

February 2003 - June 2005

September 1998 - June 2002

## Publications

Publications (83)

A comprehensive ab initio calculations were conducted to analyze the structural, electronic, elastic, and phonon characteristics of monolayer GeSe polymorphs, utilizing various van der Waals corrections. The physical properties of layered GeSe polymorphs were investigated using the Perdew-Burke-Ernzerhof exchange–correlation functional, implemented...

In this study, we employed density functional theory to investigate the structural, mechanical, dynamical, electronic, and thermal transport properties of 2D Cu2Te in the hexagonal P6/mm structure. Our results demonstrate that this structure is both mechanically and dynamically stable, and has a direct band gap, indicating its potential as a semico...

Bu çalışmada tetragonal yapıda (I4/mmm, No. 139) kristalize olduğu bilinen BaGe3 bileşiğinin yapısal, mekanik ve titreşimsel özellikleri VASP paket programı ile DFT kullanılarak hesaplandı. Hesaplamalarda elektron iyon etkileşimi için PAW metodu ve elektron-elektron etkileşimi için ise PBE değiş-tokuş ve korelasyon fonksiyoneli temel alındı [2-4]....

We have investigated the effects of weak interactions on structural, electronic properties with mechanical and dynamical stability on naturally layered α-, β-, and γ-phases of GeSe compound using first-principles calculations. The structural and elastic results indicated that Grimme method with Becke-Johnson damping function (DFT-D3 (BJ), takes int...

Henüz yeni yapılan bir çalışmada nadir toprak elementlerinin oksonitridosilikat RE3[Si5N9O] (RE=Dy�Er, Yb) bileşikleri sentezlenmiş ve ortorombik Pbcm (no: 57, Z=4) yapıda kristal oluşturdukları belirlenmiştir [1]. Bu çalışmada, Dy3Si5N9O için kuramsal hesaplamalar yapılmıştır. Hesaplamalarda DFT-GGA dahilinde elektron iyon etkileşimi için PAW düzl...

Nadir toprak elementlerinin oksonitridosilikatları RE3[Si5N9O] ortorombik Pbcm (no: 57, Z=4) yapıda kristal oluşturdukları yeni yapılan bir çalışmadan bilinmektedir [1]. Bu çalışmada, aynı serinin deneysel sentezi yapılmamış Terbiyum oksonitridosilikat Tb3[Si5N9O]’ın üzerine belirlenen yapı örnek alınarak kuramsal hesaplamalar yapılmıştır. Hesaplam...

Bu çalışmada tetragonal yapıda (I4/mmm, No. 139) kristalize olduğu bilinen CaGe3 bileşiğinin yapısal, mekanik ve elektronik özellikleri VASP paket programında Yoğunluk Fonksiyonel Teorisi (DFT) kullanılarak hesaplandı. Hesaplamalarda elektron iyon etkileşimi için PAW düzlem dalga metodu ve elektron-elektron etkileşimi için ise Perdew-Burke- Ernzerh...

The crystal structure, electronic, mechanical, and phonon properties of rare-earth ErAgTe2 and YAgTe2 compounds have been investigated using first-principles calculations based on density functional theory. We consider three different crystal structures: tetragonal (space group P
21m, No. 113), orthorhombic (space group P212121, No. 19), and trigo...

We have investigated the origins of ultralow thermal conductivity behavior in Ag8XSe6 (X=Si, Ge, and Sn) argyrodites compounds in orthorhombic Pmn21 structure by exploring mechanical and lattice dynamical properties using first principles calculations. The mechanical and dynamical stability were evaluated by means of elastic constants and phonon sp...

In this work, we have examined the structural, phonon and anisotropic elastic properties of a hexagonal δ-WN compound via density functional theory. The obtained structural parameters and mechanical properties are in agreement with the other experimental and theoretical results. The present phonon dispersion curve and elastic constants indicate tha...

We have used to ab-initio methods for determining the structural, electronic, and elastic properties for the Ho3Si5N9O compound in the orthorhombic Pbcm structure (Space Group No:57, Z=4). The DFT-PBE and PP-PAW approaches are used for predictions which implemented in the VASP package. We have computed the basic physical parameters such as lattice...

We report theoretical studies based on density functional theory within spin-orbit coupling to explore electronic structures, lattice dynamical properties of ZrSbTe and HfSbTe. With spin−orbit coupling included, our findings reveal that ZrSbTe and HfSbTe exhibit a semiconducting behavior with narrow indirect band gaps of 0.10 eV, and 0.15 eV, respe...

The characteristics of the electronic and phonon subsystems of lanthanum tetraboride (LaB4) studied using first-principles calculations. The calculated lattice parameters, as well as the positions of atomic, are satisfactorily consistent with the experimental data. The partial densities of states, band structure, Fermi surface, phonon dispersion cu...

The stability, anisotropic elastic behavior and electronic properties of trigonal In2Si2Te6, InSiTe3, In2Ge2Te6, and InGeTe3 compounds have been studied by first-principles calculations. The exchange-correlation energy of electrons has been treated using the Perdew–Burke–Ernzerhof parametrization. The calculated formation energies and elastic const...

The mechanical, dynamical, and thermodynamic properties of monolayer PbI2 were investigated comprehensively via first-principles calculations. The generalized gradient approximation was chosen for exchange-correlation effects. Thermodynamical properties, Debye temperature, sound velocity, charge density, Grüneisen parameter, and thermal conductivit...

The newly synthesized hydrazone derivative: 2-[(2E)-2-(3‑chloro‑2-fluorobenzylidene)hydrazinyl] pyridine was synthesized. The characterization of the title compound was carried out by elemental analysis, FT-IR, ¹H NMR, ¹³C NMR and UV–VIS measurements. The crystal structure was determined by the single crystal X-ray diffraction (XRD) method. In addi...

The electronic, optical, thermoelectric, and dynamic properties of Pb7Bi4Se13 have been investigated by using first principles calculations. The existence of heavy elements, bismuth and lead, has required to consider the spin-orbit coupling as implemented in the second variational procedure. It observed that the upper of the valence band region app...

We present a first-principles study of the phonon transport properties of the Half-Heusler NbCoSb compound. The single crystal elastic constants have been calculated using the stress- strain method. The mechanical properties such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor are estimated using the Voigt–Re...

We have investigated the structural, dynamical, elastic, and electronic properties of WGe2 and W5Ge3 compounds in different phases. We have considered the C11b (tetragonal, space group I4/mmm) and C23 (orthorhombic, space group Pnma) strukturbericht phases for WGe2 compound and D81 (tetragonal, space group I4/mcm), D8m (tetragonal space group I4/mc...

First principles calculations are performed to systematically investigate the electronic, elastic, vibrational, and thermoelectric properties of the hexagonal, rhombohedral and monoclinic structures of CaGa2P2, CaGa2As2, and SrGa2As2 compounds. We adopt the generalized gradient approximation designed by Perdew, Burke, and Ernzerhof (PBE) for the ex...

Gd3Ni7Al14 compound is in the hexagonal P-62m structure. We have studied the structural, electronic, elastic and anisotropy properties. We have been used strass-strain method to predict the second order elastic constants (Cij) of the titled compound within the density functional theory. Our results showed that the compound is satisfy mechanical sta...

We have used to ab-initio methods for determining the vibrational and thermodynamical properties for the ScNiAl3 and YNiAl3 compounds in orthorhombic Pnma structure (Space Group No: 62). The pseudopotential plane-wave approach is used based on density functional theory and implemented in the VASP package. The present phonon frequencies of ScNiAl3 a...

Density functional theory calculations are used herein to explore the effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides. The polycrystalline elastic moduli, Poisson's ratios and Debye temperatures are calculated based on the single-crystal elastic constants and Voigt-Reuss-Hill approximations. It is...

The structural, mechanical, and phonon properties of NbRuB, TaRuB, and NbOsB compounds with orthorhombic space groups Pmma (No. 51) and Pbam (No. 55) are investigated by using first-principles calculations. The elastic constants and moduli, Debye temperature, Poisson’s ration, Pugh’s ratio, elastic anisotropy factors, and minimum thermal conductivi...

The structural determination, thermodynamic and mechanical properties of CuB2 compound are systematically investigated by first-principles within the density functional theory (DFT). The titled compound is considered in AlB2, ReB2, and OsB2-type structures. The two different flavor PAW potentials (LDA-CA and GGA-PBE) are used to determine the prope...

We have used to ab-initio methods for determining the structural, electronic, and elastic properties for the ScNiAl3 compound in orthorhombic Pnma structure (Spg No:62). The pseudopotential plane-wave approach is used based on density functional theory and implemented in the VASP package. We have computed the basic physical parameters such as latti...

MXene", a new class of two dimensional materials, has attracted considerable research interest due to its outstanding physical properties as well as promising technological applications. In this work, the structural, and mechanical properties of the Monolayer Mo2ScC2 compound is calculated first time within the framework of the density-functional t...

In this study, the structural, electronic and thermoelectric properties of belong to MAX phase, Mo2ScAlC2 are investigated by within the framework of the density-functional theory (DFT) using the plane-wave pseudopotential approach and Boltzmann transport theory as implemented within the MedeA-VASP package. We have computed the structural parameter...

MgAl2Ge2 compound is in the hexagonal P63/mmc (α) and trigonal P-3m1 (β) structures. We have been used strass-strain method to predict the second order elastic constants (Cij) and perturbation theory for the vibrational properties of the titled compound within the density functional theory. Our results showed that the compound is satisfy mechanical...

By means of first principles calculations, we have studied the structural, electronic, elastic and anisotropy properties of the Barium Oxonitrido silicate (BaSi4O6N2) compounds. The recent study showed that it's crystal structure is in the hexagonal (P6/mmm, SPG No: 191) where 1a and 1b sites partially occupied by Ba atom with 0.871 and 0.129 ratio...

Bu çalışmada tetragonal yapıda (I4/mmm, No. 139) kristalize olduğu bilinen CaGe3 bileşiğinin yapısal, mekanik ve elektronik özellikleri VASP paket programında Yoğunluk Fonksiyonel Teorisi (DFT) kullanılarak hesaplandı. Hesaplamalarda elektron iyon etkileşimi için PAW düzlem dalga metodu ve elektron-elektron etkileşimi için isePerdew-Burke- Ernzerho...

The recent study showed that the low-temperature crystal structure is described by space group C2/m with lattice parameters a=5.981 Å, b=10.354 Å, c=6.014 Å, and β=108.800. Also, the recent theoretical paper described spin ordered states where FM is ground. In this study, we have studied the structural, mechanical, and directional dependency of mec...

First principles density functional theory (DFT) calculations have been used to investigate the structural, anisotropic elastic and electronic properties of ruthenium doped tungsten-diboride ternary compounds (W1-xRuxB2) for an increasing molar fraction of Ru atom from 0.1 to 0.9 by 0.1. Among the nine different compositions, W0.3Ru0.7B2 has been f...

In this study, we have investigated the electronic and optical properties of half-Heusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is used to model exchange--correlation effects. We have estimated a transition from indirect band gap to direct band gap at 50 and 127...

In present work, our research is mainly focused on the electronic structures, optical, and magnetic properties of XMnSb (X = Ni, Cu, Pd), Co2YZ (Y = Ti; Z=Si, Ge, Sn), and Co2YZ (Y =Mn; Z=Al, Ga, Si) Heusler compounds by using ab initio calculations within the generalized gradient approximation. The calculations are performed by using the Vienna ab...

We report in this paper the synthesis, spectroscopic, crystal structure, biological activities and theoretical results of the title compound. The crystal structure was defined by the X-ray diffraction (XRD) method. In addition, this newly synthesized hydrazone derivative was also subjected to its possible antioxidant activity with free radical scav...

AbstractThe newly synthesised Ba2Sb4GeS10 compound is notable because of the interesting features of the quaternary Sb-containing materials. The first principle method has been used to determine the physical properties of this compound. In particular, the electronic structure has been analysed using both conventional GGA-PBE and HSE06 functional. T...

A comprehensive investigation of the structural, elastic, and lattice dynamical properties for ZrMo2 and HfMo2 with C14, C15, C36, and CeCu2 phases are conducted using density functional total energy calculations. The results have showed that C15 phase for both materials is energetically more stable than C14, C36 and CeCu2 phases. We have also esti...

The ab initio total energy calculations have been performed to investigate the structural, magnetic, and electronic properties of the Pr doped CeIn3 compound in AuCu3 structure. Spin-polarized electronic band structure and density of states (DOS) were calculated and interpreted. The magnetic moments of the Pr doped CeIn3 compound was calculated. Th...

By means of first principles calculations, we have studied the structural and mechanical properties of the ZrSbTe and HfSbTe compounds. The elastic constants of these compounds are calculated, then bulk modulus, shear modulus, Young's modulus, Possion's ratio and Debye temperature of polycrystalline aggregates have been derived and relevant mechani...

Electronic structure and optical properties of the CdXO3 and ZnXO3 (X=Ge, Sn) compounds have been investigated based on density functional theory. According to the predictive results, reveal that the CdXO3 and ZnXO3 would be candidates for a high performance lead free optical crystal, which will avoid the environmental toxicity problem of the lead-...

The structural, mechanical and lattice dynamical properties of Ru2B3 and Os2B3 have been investigated by using a first-principles method based on the density functional theory within the generalized gradient approximation. The single crystal elastic constants are numerically estimated using strain-stress approach. The polycrystalline aggregate elas...

The first-principles calculations are employed to provide a fundamental understanding of the structural features and relative thermodynamical, mechanical and phonon stability of TiAsTe compound. The calculated lattice parameters are in good agreement with available experimental results. We have computed elastic constants, its derived moduli and rat...

By means of first principles calculations, we have studied the structural, elastic, and phonon properties of the Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds in cubic structure. The elastic constants of these compounds are calculated, then bulk modulus, shear modulus, Young's modulus, Possion's ratio, Debye temperature, hardness, and anisotropy...

We have investigated the structural, mechanical and lattice dynamical properties of ZrW2 and HfW2 compounds in cubic C15 (space group Fd-3m), hexagonal C14 (space group P63/mmc) and C36 (space group P63/mmc) phases using generalized gradient approximation within the plane-wave pseudo-potential density functional theory. We have found that ZrW2 and...

The structural, mechanical, electronic, and optical properties of orthorhombic Bi2S3 and Bi2Se3 compounds have been investigated by means of first principles calculations. The calculated lattice parameters and internal coordinates are in very good agreement with the experimental findings. The elastic constants are obtained, then the secondary resul...

The structural, mechanical and thermal properties of CeB2, PrB2, NdB2, and PmB2 compounds in hexagonal AlB2-type (P6/mmm) and ReB2-type structures (P6(3)/mmc) are investigated using density functional theory. The results indicate that those compounds with hexagonal AlB2 structure are the most stable among the considered structures. The mechanical p...

The electronic, mechanical, and vibrational properties of MgB7 are investigated by means of density functional theory as implemented in pseudo-potential plane wave approach. Using the calculated elastic constants, the bulk modulus, shear modulus, Young's modulus, Possion's ratio, Debye temperature, hardness, and anisotropy value were derived. It is...

Sr3GaN3 and Sr6GaN5 could be promising potential materials for applications in the microelectronics, optoelectronics and coating materials areas of research. We studied in detail their structural, elastic, electronic, optical as well as the vibrational properties, by means of density functional theory framework. Both of these ternaries are semicond...

Structural and mechanical properties of several rare-earth diborides were systematically investigated by first principles calculations. Specifically, we studied XB2, where X = Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Lu in the hexagonal AlB2, ReB2, and orthorhombic OsB2-type structures. The lattice parameters, bulk modulus, bond distances, second order...

In the framework of density functional theory, the structural, lattice dynamical and thermodynamical properties of the C15-type of Al2Ca and Al2Mg compounds are investigated. The calculated lattice constants are in good agreement with the other works. The results show that these compounds are dynamically stable in the considered structure. The temp...

We have tried to theoretically predict the lattice dynamical and thermodynamic properties of rare earth diborides (XB2, X = Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm) in AlB2-type structure based on density functional theory within generalized gradient approximation. The calculated equilibrium lattice parameters are in overall agreement with t...

We have performed a first principles study of structural, mechanical,
electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds
using the density functional theory within the local density approximation. The
lattice parameters, bulk modulus, and its pressure derivatives of these
compounds have been obtained. The second-order ela...

We have performed a first principles study of structural, mechanical,
electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds.
The calculations have been carried out within the local density approximation
using norm conserving pseudopotentials. The lattice parameters, bulk modulus,
and its pressure derivatives of the these com...

The structural, electronic and elastic properties of Rb-As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3As in Na3As, Cu3P and Li3Bi structures, and Rb5As4 in the A5B4 structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive...

The conformational analysis of rasagiline [N-propargyl-1(R)-aminoindan] was performed by the density functional theory (DFT) B3LYP method using the 6–31++G (d,p) basis set. A single point energy calculations based on the B3LYP optimized geometries were also performed at MP2/6-31++G (d, p) level. The vibrational frequencies of the most stable confor...

First-principle calculations are performed to investigate the structural, elastic and electronic properties of K-As compounds (KAs in NaP, LiAs and AuCu-type structures, KAs(2) in MgCu(2)-type structure, K(3)As in Na(3)As, Cu(3)P and Li(3)Bi-type structures, and K(5)As(4) in A(5)B(4)-type structure). The lattice parameters, cohesive energy, formati...

First principles calculations are performed to investigate the structural, elastic, and mechanical properties of CdN for various structures: NaCI, CsCl, ZnS, wurtzite, WC, CdTe, NiAs, and CuS. The local density and generalized gradient approximations are used for modeling exchange–correlation effects. Our calculations indicate that CuS (B18) struct...

We have performed the first principles calculation by using the plane-wave pseudopotential approach with the generalized gradient approximation for investigating the structural, electronic, and elastic properties Na–As systems (NaAs in NaP, LiAs and AuCu-type structures, NaAs2 in MgCu2-type structure, Na3As in Na3As, Cu3P and Li3Bi-type structures,...

In this study, the structural, electronic, elastic, and vibrational properties of GeI2, Re2C, La-Bi (La2Bi, LaBi2, La4Bi3, La5Bi3), and Ln2O3 (Ln=Sc, Y, La-Lu) compounds were calculated using one of the LDA and/or GGA approximation with ab-initio methods based on density functional theory (DFT). GeI2 compound in the C6, C19, C35, C22, C23 and C1, R...

A detailed theoretical study of the structural, elastic and vibrational properties of DyX (X=P, As) compounds is presented in this paper by performing ab initio calculations based on density functional theory using the VASP code. For describing the interaction between electrons and ions, the projector-augmented wave method is used. The generalized-...

We have studied structural, elastic, and lattice dynamical properties of the LuB2, LuB4, and LuB12 compounds by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient approximation. We have considered three different crystal structures of LuBx: LuB2 (P6/mmm), LuB4 (P4/mbm), and LuB12 (Fm-3m)....

In this work, density functional theory calculations on the structural, mechanical, lattice dynamical, and thermodynamical properties of YB2 in AlB2-type and monoclinic (C2/m) structures are reported. The local density approximation has been used for modeling exchange–correlation effects. We have predicted the lattice constants, bulk modulus, elast...

In this work density functional theory calculations on the shear products. Young modulus, poisssons ratio, hardness, structural mechanical and dynamical properties of Debye temperature and sound develocities of this compound. Re2C without B-type structure are reported. The general Furthermore the band structure phonon disperssion curvesized gadient...

To investigate the structural, elastic, and lattice dynamical properties of the germanium diiodide, we have performed the first-principles calculations by using the local density approximation method based on density-functional theory. Some basic physical parameters such as lattice constant, bulk modulus and its first derivatives, elastic constants...

The structural and lattice dynamical properties of the half-Heusler NiYSn (Y=Zr, Hf) compounds, we have been investigated using the ab-initio density-functional theory within the generalized gradient approximations. In particularly, some basic physical parameters such as lattice constant, bulk modulus and its first derivatives, elastic constants, s...

The structural and lattice dynamical calculations are predicted on AlB2 compound using the first-principles of total energy calculations. Generalized gradient approximations (GGA) are used to model exchange-correlation effects. Our lattice dynamical results regarding phonon dispersion curves and temperature-dependent behavior of thermodynamical pro...

The lattice dynamical calculations have been performed on the L12-type (space number 221) of intermetallic compound Rh3Hf using the ab initio density-functional theory within the local density approximation (LDA) and the generalized gradient approximation (GGA). Beside the basic physical parameters such as lattice constant, bulk modulus, elastic co...

Due to the attractive high-temperature physical properties, platinum metal-base alloys such as Rh-base alloys make them important materials for various technological applications. To understand deeply the structural, thermo-elastic, and lattice dynamical properties of the L12-type (space number 221) of intermetallic compounds Rh3Ti and Rh3V, we hav...

The conformational equilibrium of triclosan (5-chloro-2-(2,
4-dichlorophenoxy) phenol) have been calculated using density functional
theory (DFTe/B3LYP/6-311++G(d, p)) method. Four different geometries
were found to correspond to energy minimum conformations. The IR
spectrum of triclosan was measured in the 4000-400 cm-1
region. We calculated the h...

We have studied the structural, elastic, electronic, thermodynamics and vibrational properties of NdP based on the the plane-wave pseudopotential approach to the density-functional theory within the GGA apraximation implemented in VASP (Viena Ab-initio Simulation Package). Specifically, lattice constant, bulk modulus, pressure derivative of bulk mo...

The molecular geometry, the normal mode frequencies and corresponding vibrational assignments of methylphenidate in the ground state were performed by DFT/B3LYP level of theory using the 6-311++G(d, p) basis set. Harmonic vibrational frequencies were calculated. The complete assignments were performed on the basis of the total energy distribution (...

We present the results of ab-initio study on the structural, elastic, thermodynamics, and electronic properties of the nonmagnetic Lanthanum nitride (LaN) using the plane-wave pseudopotential approach to the density-functional theory within the generalized-gradient approximation implemented in VASP (Viena Ab-initio Simulation Package). The calculat...

The molecular geometry, IR intensities, harmonic and anharmonic vibrational frequencies of 4-, 5-, 6-chloroindole in the ground
state were calculated by DFT/B3LYP level of theory using the 6-31G (d, p) basis set. To give complete and reasonable vibrational
assignments, the normal coordinate analysis has been performed for 4-chloroindole, 5-chloroin...

We have studied the structural, elastic, electronic, thermodynamical and vibrational properties of LaAs and LaP in the rock-salt (B1) structure by performing ab initio calculations within the local-density approximation (LDA). Some basic physical properties, such as the lattice constant, bulk modulus, cohesive energy, second-order elastic constants...

We have studied the structural, thermodynamics, elastic, and electronic properties of boron bismuth (BBi) compound in zinc-blende and rock-salt structures by performing ab initio calculations within the local density approximation. For the first time, we have calculated Debye temperature, melting temperature, phase transition pressure, phonon dispe...

Conformational analysis, dipole moment, HOMO-LUMO energy difference (DeltaE) and polarizability of 3-(2-chlorophenyl)thiophene are studied using HF/6-31++G** and B3LYP/6-31++G** level of theory. All calculations were carried out using Gaussian 03 program packages. The ground state geometries of molecule have been fully optimized both models without...

Structural parameters and potential energy curves were calculated for 3-(4-chlorophenyl) thiophene (CPT), 3-(4-trifluoromethylphenyl)thiophene (TFMPT) and 3-(4-methylphenyl)thiophene (MPT) at the HF/6-31++G**, HF/6-311++G**, B3LYP/6-31++G** and B3LYP/6-311++G** level of theory using Gaussian 03 program packages. The global energy minimum of each po...

Co(cycloheptylamine)2Ni(CN)4 host complex has been prepared in powder form and its vibrational spectra are investigated. The vibrational assignment of
the cycloheptylamine in various phases (gas, solution, liquid and complex) are facilitated by means of DFT calculations performed
on the free ligand molecule. The spectral data suggest that the prepa...

In this study, the molecular structure and harmonic vibrational frequencies of cyclopropylamine (C3H5NH2) have been calculated using the B3LYP DFT (density functional method) with the 6-31G(2d,2p) basis set. The scaled DFT force field gives very good reproduction of the experimental vibrational frequencies. Several of the vibrational fundamental mo...

In this study, the molecular structure and harmonic vibrational frequencies of cyclopropylamine (C3H5NH2) have been calculated using the B3LYP DFT (density functional method) with the 6-31G(2d,2p) basis set. The scaled DFT force field gives very good reproduction of the experimental vibrational frequencies. Several of the vibrational fundamental mo...

The molecular structure and harmonic vibrational frequencies of cyclopropylamine have been calculated using the B3LYP density functional method with the 6‐31G(2d,2p) basis set. The scaled DFT force field gives very good reproduction of the experimental vibrational frequencies. Several of the vibrational fundamental modes assigned previously are rea...