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Abbreviation : VASP
Long Form : Vienna ab initio simulation package
No. Year Title Co-occurring Abbreviation
2022 Computational and experimental characterizations of annealed Cu2ZnSnS4 thin films. ---
2021 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal. CSS, HTML5
2021 ab initio study of oxygen vacancy effects on structural, electronic and thermoelectric behavior of AZr1-xMxO3 (A= Ba, Ca, Sr; M= Al, Cu, x= 0.25) for application of memory devices. CFs, DFT, DOS, PBE-GGA, TB-mBJ, VO
2021 Accurate prediction of the properties of materials using the CAM-B3LYP density functional. MAD
2021 DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101). BC, MB
2021 Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions. ---
2021 New developments in the GDIS simulation package: Integration of VASP and USPEX. CSP, USPEX
2020 On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study. DFT, FHI-aims, NAOs, TiO2
2019 First-Principles 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 Au-Hg system under high pressure. SOC, USPEX
12  2019 Prediction of Thermodynamically Stable Compounds of the Sc-N 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 MxPt1-X, (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 3,4-bis(1H-5-tetrazolyl)furoxan. DFT
16  2018 A density functional theory study of propylene epoxidation mechanism on Ag2O(001) surface. DFT, PO
17  2018 Boron-phil and boron-phob structure units in novel borides Ni3Zn2B and Ni2ZnB: experiment and first principles calculations. DFT, EPMA, SAED-TEM
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 First-principles investigation of methanethiol adsorption and dissociation mechanisms on the high-Miller-index 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 Multigrid-Based Methodology for Implicit Solvation Models in Periodic DFT. DFT, GPE, VASP-MGCM
24  2015 Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al. CPA, EMTO, fcc, LLD, SQS
25  2014 Size-induced chemical and magnetic ordering in individual Fe-Au nanoparticles. ---
26  2013 beta-Mn-type Co(8+x)Zn(12-x) 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 Z-phases in the Cr-Nb-V-N system. GGA, LDA, PAW
29  2011 Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations. CP, CSA, GIPAW
30  2010 Mechanical properties, electronic structure and bonding of alpha- and beta-tricalcium phosphates with surface characterization. TCP
31  2010 Structural and magnetic characteristics of Gd5Ga(x)Si(4-x). COHP, TB-LMTO-ASA
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 x-ray 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 Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave 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