Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory
Zongtang Fang
Journal of chemical theory and computation, 2016
View PDFchevron_right
Structural, vibrational and electronic properties of small group IV oxide clusters in lower and higher spin state: a DFT study
yenny patricia avila torres
View PDFchevron_right
Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M 3 O 8 and M 3 O 8 − (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations
David Dixon
The Journal of Physical Chemistry A, 2009
View PDFchevron_right
Theoretical Studies of Structural, Energetic, and Electronic Properties of Clusters
Valeri Grigoryan
Zeitschrift für Physikalische Chemie, 2008
View PDFchevron_right
The structural and electronic properties of compound SnmOn clusters studied by the Density Functional Theory
Vittorio Morandi
The European Physical Journal B, 2006
View PDFchevron_right
A density functional theory study on the structures and energetics of CdmTen clusters (m+n⩽6)
Sakir Erkoc
Computational Materials Science, 2009
View PDFchevron_right
Do anionic titanium dioxide nano-clusters reach bulk band gap? A density functional theory study
Zheng-Wang Qu
Journal of Computational Chemistry, 2010
View PDFchevron_right
Study of structures, energies and vibrational frequencies of (O2)n+ (n=2-5) clusters by GGA and meta-GGA density functional methods
Govinda Prasad Khanal
View PDFchevron_right
Transition metal oxide clusters with character of oxygen-centered radical: a DFT study
Yan-Ping Ma
Theoretical Chemistry Accounts, 2010
View PDFchevron_right
Ab initio study of Transition metal nitride clusters-(ZnN) n n= 1-4
Neeraj Misra
View PDFchevron_right
Structural and Electronic Properties of (Al2O3)n Clusters with n = 1–10 from First Principles Calculations
MD.JAHANGIR ALAM
The Journal of Physical Chemistry C, 2011
View PDFchevron_right
Thermodynamic stability and electronic structure of bimetallic clusters (TMxMgyOz)
shikha saini
Materials Today: Proceedings, 2019
View PDFchevron_right
Theoretical studies and topological analysis of the electron density of clusters of O3 with HNCO and HCNO
Mohammad Solimannejad
Journal of Molecular Structure: THEOCHEM, 2010
View PDFchevron_right
Architecture, electronic structure and stability of TM@Ge(n) (TM = Ti, Zr and Hf; n = 1-20) clusters: a density functional modeling
Manish Kumar
Journal of Molecular Modeling, 2012
View PDFchevron_right
Study of (Al2O3)n(Ox) clusters with n ? 16 and x = 0, 1, 2 from first principles calculations
L. Balbás
The European Physical Journal D - Atomic, Molecular and Optical Physics, 2003
View PDFchevron_right
Geometry and electronic structure of ultrafine/nanoparticle chromium clusters (Cr n , n = 2–5) and their interaction with oxygen (triplet) and ethylene molecules: A DFT–NBO study
Ali Pakiari
Computational and Theoretical Chemistry, 2016
View PDFchevron_right
BFW: A Density Functional for Transition Metal Clusters
Mark Buntine
The Journal of Physical Chemistry A, 2007
View PDFchevron_right
Assessment of density functional theory optimized basis sets for gradient corrected functionals to transition metal systems: The case of small Ni[sub n] (n≤5) clusters
Patrizia Calaminici
The Journal of Chemical Physics, 2007
View PDFchevron_right
Structural and electronic properties of small CuO m clusters
Yann Pouillon
Applied Surface Science, 2004
View PDFchevron_right
Structural Optimization of (Aum -Agn -Pdo -Ptp ) (m=10 and n+o+p=10) Tetrametallic Clusters Using a Combined Empirical Potential-Density Functional (EP-DF) Approach
ruby srivastava
ChemistrySelect, 2017
View PDFchevron_right
Comparative Study of Frontier Orbitals and Molecular Electrostatic Potential Surfaces of Oxygen Nano Clusters by First Principles
Neeraj Misra
CHINESE JOURNAL …, 2011
View PDFchevron_right
A theoretical investigation on the clusters by density functional theory methods
Jorge Morales
Chemical Physics, 2006
View PDFchevron_right
Prediction of the structures of free and oxide-supported nanoparticles by means of atomistic approaches: the benchmark case of nickel clusters
Giulia Rossi
Physical Chemistry Chemical Physics, 2010
View PDFchevron_right
Assessment of density functional theory optimized basis sets for gradient corrected functionals to transition metal systems: The case of small Ni (n⩽ 5) clusters
Patrizia Calaminici
The Journal of chemical physics, 2007
View PDFchevron_right
Probing the properties of size dependence and correlation for tantalum clusters: geometry, stability, vibrational spectra, magnetism, and electronic structure
Pradip Basnet, Ph.D.
RSC Advances, 2019
View PDFchevron_right
Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study
Georgi Nikolov
The Journal of Chemical Physics, 2008
View PDFchevron_right