相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Insights of the role of shell closing model and NICS in the stability of NbGen (n=7-18) clusters: a first-principles investigation
Ravi Kumar Triedi et al.
JOURNAL OF MATERIALS SCIENCE (2019)
Multiple-Valence Aluminum and the Electronic and Geometric Structure of AlnOm Clusters
Albert Armstrong et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Electronic and magnetic properties of Fe2Sin (1 ≤ n ≤ 12)+/0/ clusters
Dinesh Bista et al.
CHEMICAL PHYSICS LETTERS (2018)
Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials
Puru Jena et al.
CHEMICAL REVIEWS (2018)
Analyzing ZnO clusters through the density-functional theory
Irineo-Pedro Zaragoza et al.
JOURNAL OF MOLECULAR MODELING (2018)
Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects
Walter A. Rabanal-Leon et al.
RSC ADVANCES (2018)
Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research
Juan Pablo Mojica-Sanchez et al.
ACS OMEGA (2018)
A first-principles study of NinPdn (n=1-5) clusters
Aldo Cervantes-Flores et al.
JOURNAL OF MOLECULAR MODELING (2017)
Superatoms: Electronic and Geometric Effects on Reactivity
Arthur C. Reber et al.
ACCOUNTS OF CHEMICAL RESEARCH (2017)
Assessment of BOMD simulations for the ground-state structure determination of transition metal clusters in the nanometer scale
H. Cruz-Martinez et al.
MOLECULAR PHYSICS (2016)
Theoretical studies of the global minima and polarizabilities of small lithium clusters
Han-Shi Hu et al.
CHEMICAL PHYSICS LETTERS (2016)
Icosahedral boron clusters: a perfect tool for the enhancement of polymer features
R. Nunez et al.
CHEMICAL SOCIETY REVIEWS (2016)
Probing the structures, stabilities, and electronic properties of neutral and charged carbon-doped lithium CLinμ(n=2-20, μ=0, ±1) clusters from unbiased CALYPSO method
Shuai Zhang et al.
JOURNAL OF MATERIALS SCIENCE (2016)
Raman scattering and optical properties of lithium nanoparticles obtained by green synthesis
Ramon A. B. Alvarez et al.
VIBRATIONAL SPECTROSCOPY (2015)
[TM13@Bi20]- clusters in three-shell icosahedral matryoshka structure: being as superatoms
C. Y. Kou et al.
RSC ADVANCES (2015)
Pseudopotentials for high-throughput DFT calculations
Kevin F. Garrity et al.
COMPUTATIONAL MATERIALS SCIENCE (2014)
High magnetic moments on binary yttrium-alkali superatoms
Henry Gonzalez-Ramirez et al.
CHEMICAL PHYSICS LETTERS (2013)
Isomerization Energy Decomposition Analysis for Highly Ionic Systems: Case Study of Starlike E5Li7+ Clusters
Maryel Contreras et al.
CHEMISTRY-A EUROPEAN JOURNAL (2013)
First-principles prediction of magnetic superatoms in 4d-transition-metal-doped magnesium clusters
Gui-Xian Ge et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Magnetic Superatoms in VLin (n=1-13) Clusters: A First-Principles Prediction
Meng Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Structural and electronic properties of stable Lin(n=2-10) clusters: A density functional study
Pawan Chetri et al.
PHYSICA B-CONDENSED MATTER (2013)
Structural, electronic and magnetic properties of AgnFe clusters (n ≤ 15): local magnetic moment interacting with delocalized electrons
Ruibin Dong et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2011)
On the Ground State of Pd13
Andreas M. Koester et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
The discovery of unexpected isomers in sodium heptamers by Born-Oppenheimer molecular dynamics
Jose Manuel Vasquez-Perez et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Experimental Detection and Theoretical Characterization of Germanium-Doped Lithium Clusters LinGe (n=1-7)
Vu Thi Ngan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Auxiliary density perturbation theory
Roberto Flores-Moreno et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Icosahedral clusters, icosaheral order and stability of quasicrystals - a view of metallurgy
An Pang Tsai
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS (2008)
Structural and electronic properties of boron-doped lithium clusters: Ab initio and DFT studies
Ying Li et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Density functional theory optimized basis sets for gradient corrected functionals:: 3d transition metal systems
Patrizia Calaminici et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Multiple valence superatoms
J. U. Reveles et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)
Parallelization of three-center electron repulsion integrals
P Calaminici et al.
THEORETICAL CHEMISTRY ACCOUNTS (2006)
Parallelization of the deMon2k code
G Geudtner et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Formation of Al13I-:: Evidence for the superhalogen character of Al13
DE Bergeron et al.
SCIENCE (2004)
On the spin-forbiddeness of gas-phase ion-molecule reactions: a fruitful intersection of experimental and computational studies
H Schwarz
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2004)
Efficient and reliable numerical integration of exchange-correlation energies and potentials
AM Köster et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Theoretical study of the structure of lithium clusters
R Fournier et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Ferromagnetic bonding in high-spin alkali-metal clusters. How does sodium compare to lithium?
SP de Visser et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2003)
Topological study of charge densities of impurity doped small Li clusters
T Baruah et al.
PHYSICAL REVIEW A (2001)
Ground-state geometries and stability of impurity doped clusters:: LinBe and LinMg (n=1-12) -: art. no. 063202
M Deshpande et al.
PHYSICAL REVIEW A (2000)