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。Small but Strong Lessons from Chemistry for Nanoscience
Roald Hoffmann
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)
Extracting chemical information from plane wave calculations by a 3D 'fuzzy atoms' analysis
I. Bako et al.
CHEMICAL PHYSICS LETTERS (2013)
Natural bond orbital analysis in the ONETEP code: Applications to large protein systems
Louis P. Lee et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
A density-functional theory study of tip electronic structures in scanning tunneling microscopy
Heesung Choi et al.
NANOTECHNOLOGY (2013)
Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems
Timur R. Galeev et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Synthesis of Alkaline Earth Diazenides MAEN2 (MAE = Ca, Sr, Ba) by Controlled Thermal Decomposition of Azides under High Pressure
Sebastian B. Schneider et al.
INORGANIC CHEMISTRY (2012)
Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory
Benjamin D. Dunnington et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Hydrogen-Bonding Networks from First-Principles: Exploring the Guanidine Crystal
Veronika Hoepfner et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
Volker L. Deringer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Electronic Structure Calculations and Magnetic Ordering
Jakoah Brgoch et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Compressing the Most Hydrogen-Rich Inorganic Ion
Georgios Markopoulos et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Gd5Si4-xPx: Targeted Structural Changes through Increase in Valence Electron Count
Volodymyr Svitlyk et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
BaHg2Tl2. An Unusual Polar Intermetallic Phase with Strong Differentiation between the Neighboring Elements Mercury and Thallium
Jing-Cao Dai et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Ab-initio simulations of materials using VASP: Density-functional theory and beyond
Juergen Hafner
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Band structure engineering of graphene by strain: First-principles calculations
Gui Gui et al.
PHYSICAL REVIEW B (2008)
Doping graphene with metal contacts
G. Giovannetti et al.
PHYSICAL REVIEW LETTERS (2008)
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case
Sergio Tosoni et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
R Dovesi et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)
First-principles calculations for the electronic band structures of small diameter single-wall carbon nanotubes -: art. no. 085403
V Zólyomi et al.
PHYSICAL REVIEW B (2004)
The SIESTA method for ab initio order-N materials simulation
JM Soler et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
Analytical Hartree-Fock wave functions for the atoms Cs to Lr
T Koga et al.
THEORETICAL CHEMISTRY ACCOUNTS (2000)
分享论文
