
[Related PubMed/MEDLINE] Total Number of Papers: 41



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Abbreviation 
: VASP 
Long Form 
: Vienna ab initio simulation package 

No. 
Year 
Title 
Cooccurring Abbreviation 
1 
2022 
Computational and experimental characterizations of annealed Cu2ZnSnS4 thin films. 
 
2 
2021 
3DStructGen: an interactive webbased 3D structure generation for nonperiodic molecule and crystal. 
CSS, HTML5 
3 
2021 
ab initio study of oxygen vacancy effects on structural, electronic and thermoelectric behavior of AZr1xMxO3 (A= Ba, Ca, Sr; M= Al, Cu, x= 0.25) for application of memory devices. 
CFs, DFT, DOS, PBEGGA, TBmBJ, VO 
4 
2021 
Accurate prediction of the properties of materials using the CAMB3LYP density functional. 
MAD 
5 
2021 
DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101). 
BC, MB 
6 
2021 
Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions. 
 
7 
2021 
New developments in the GDIS simulation package: Integration of VASP and USPEX. 
CSP, USPEX 
8 
2020 
On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study. 
DFT, FHIaims, NAOs, TiO2 
9 
2019 
FirstPrinciples Analysis of Vibrational Properties of Type II SiGe Alloy Clathrates. 
CASTEP, DFT, NTE, TA, XRD 
10 
2019 
Hydrogen bond dynamics and conformational flexibility in antipsychotics. 
 
11 
2019 
New stoichiometric compounds of AuHg system under high pressure. 
SOC, USPEX 
12 
2019 
Prediction of Thermodynamically Stable Compounds of the ScN System under High Pressure. 
USPEX 
13 
2019 
Relevance of silica surface morphology in Ampyra adsorption. Insights from quantum chemical calculations. 
 
14 
2019 
Structural, electronic and magnetic properties of MxPt1X, (M= Co, Ni and V) binary alloys. 
DFT, GGA, MAE 
15 
2019 
Theoretical studies on the structures, material properties, and IR spectra of polymorphs of 3,4bis(1H5tetrazolyl)furoxan. 
DFT 
16 
2018 
A density functional theory study of propylene epoxidation mechanism on Ag2O(001) surface. 
DFT, PO 
17 
2018 
Boronphil and boronphob structure units in novel borides Ni3Zn2B and Ni2ZnB: experiment and first principles calculations. 
DFT, EPMA, SAEDTEM 
18 
2017 
GW100: A Plane Wave Perspective for Small Molecules. 
QP 
19 
2017 
Unexpected Competition between Antiferromagnetic and Ferromagnetic States in Hf2MnRu5B2: Predicted and Realized. 
AFM, DFT, FM 
20 
2016 
Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes. 
DFT 
21 
2016 
Firstprinciples investigation of methanethiol adsorption and dissociation mechanisms on the highMillerindex vicinal surface Cu(4 1 0). 
 
22 
2016 
Improved Endurance and Resistive Switching Stability in Ceria Thin Films Due to Charge Transfer Ability of Al Dopant. 
DFT, PDOS, RS, TDOS 
23 
2016 
MultigridBased Methodology for Implicit Solvation Models in Periodic DFT. 
DFT, GPE, VASPMGCM 
24 
2015 
Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc TiAl. 
CPA, EMTO, fcc, LLD, SQS 
25 
2014 
Sizeinduced chemical and magnetic ordering in individual FeAu nanoparticles. 
 
26 
2013 
betaMntype Co(8+x)Zn(12x) as a defect cubic Laves phase: site preferences, magnetism, and electronic structure. 
 
27 
2012 
Accelerating VASP electronic structure calculations using graphic processing units. 
GPUs 
28 
2012 
Electronic structure and elasticity of Zphases in the CrNbVN system. 
GGA, LDA, PAW 
29 
2011 
Investigation of the interface in silicaencapsulated liposomes by combining solid state NMR and first principles calculations. 
CP, CSA, GIPAW 
30 
2010 
Mechanical properties, electronic structure and bonding of alpha and betatricalcium phosphates with surface characterization. 
TCP 
31 
2010 
Structural and magnetic characteristics of Gd5Ga(x)Si(4x). 
COHP, TBLMTOASA 
32 
2009 
Investigation of molybdenum and caesium behaviour in urania by ab initio calculations. 
 
33 
2008 
Density functional calculations on structural materials for nuclear energy applications and functional materials for photovoltaic energy applications (abstract only). 
 
34 
2008 
Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys (abstract only). 
 
35 
2008 
New insight brought by density functional theory on the chemical state of alaninol on Cu(100): energetics and interpretation of xray photoelectron spectroscopy data. 
CLS, DFT 
36 
2008 
Periodic density functional theory calculations of bulk and the (010) surface of goethite. 
DFT, SCM 
37 
2006 
Co9S8 as a catalyst for electroreduction of O2: quantum chemistry predictions. 
 
38 
2006 
Evaluation of 27Al and 51V electric field gradients and the crystal structure for aluminum orthovanadate (AlVO4) by density functional theory calculations. 
DFT, EFG 
39 
2005 
The PerdewBurkeErnzerhof exchangecorrelation functional applied to the G21 test set using a planewave basis set. 
 
40 
2002 
A tool for the interactive 3D visualization of electronic structure in molecules and solids. 
ELF, UI 
41 
2001 
Stability of chiral domains produced by adsorption of tartaric acid isomers on the Cu(110) surface: a periodic density functional theory study. 
DFT 
