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烃类自由基离子性质和小分子电子激发态的理论研究
红宝石荧光R1线的高温高压研究/
极化势在(e,2e)反应动力学过程的作用/
Wave function matching in scattering matrix calculations for hard-wall nanostruc
Theory of novel heterostructures and their properties
Biological implication of atomic collisions at the molecular level
Stress calculations for carbon nanotubes
Electrokinetic effects in membrane pores and the determination of zeta-potential
Optical absorption spectra of arrays of metal particles from cluster calculation
The correlation of local structure and magnetism in thin ferromagnetic films
Modeling of organic and inorganic cation sorption by illite
Complex bonding of titanium nitride layers in C/Mg composites revealed by ELNES
Smoluchowski dynamics of the vnd/NK-2 homeodomain from Drosophila melanogaster:
On the measurement of dislocation core periods by nanodiffraction
Predictive modelling of nanofiltration: Membrane specification and process optim
Improved comparison of low energy loss spectra with band structure calculations:
Energy loss spectroscopy of dislocations in GaN and diamond: A comparison of exp
Hydroboration of C(100) surface, fullerene, and the sidewalls of single-wall car
Phonon Dispersion in Graphite
Density-functional calculations of self-capacitances of carbon nanostructures
Electric field gradients in fluoride crystalline powders: Correlation of NMR mea
Ab initio studies of the electronic structure and magnetic properties of bulk an
Cluster fragmentation and cluster beam steering studied by dynamic reaction coor
NANOVIBR: Parallel codes for semiempirical quantum chemical and harmonic vibrati
Vibrational spectrum of α-Fe nanoparticles
The electronic structure of 4d transition-metal monatomic wires
Control and Modeling of the Dielectrophoretic Assembly of On-Chip Nanoparticle W
Understanding complex surface-enhanced Raman scattering, using quantum chemical
Revision of (sub)nanosecond pulser for IRI Van de Graaff electron accelerator ai
Strains induced in carbon nanotubes due to the presence of ions: Ab initio restr
Density functional theory study of the origin of IR and Raman band shifts in H-b
Ab initio study of the water adsorption on hydroxylated graphite surfaces
Local atomic structure of partially ordered NiMn in NiMn/NiFe exchange-coupled l
The nature of nanostructured Cu-Fe-O alloys produced by copper-steel sliding. II
Vibrational modes of silicon nanostructures
New surface allotropes of carbon
Mechanically stretched carbon nanotubes: induction of chiral current
Stability of small MgO nanotube clusters: predictions of a transferable ionic po
Quantum confinement and optical gaps in Si nanocrystals
Quantum chemistry based force fields for soft matter
Schottky barrier formation in a Au/Si nanoscale system: a local density approxim
Quantum confinement in the Si-III (BC-8) phase of porous silicon
Mechanical percolation in cellulose whisker nanocomposites
Electronic structure and localized states at carbon nanotube tips
Ab initio LCAO calculations of small helium clusters
Semidiscrete variational Peierls framework for dislocation core properties
Yielding and fracture mechanisms of nanowires
Helium dimer potential from symmetry-adapted perturbation theory calculations us
Structural and dynamical properties of nanocrystalline krypton
Structural and electronic properties of small neutral (MgO)n clusters
X-ray spectroscopic and quantum-chemical study of carbon tubes produced in arc-d
New chains of boron and boron hydrogen
Electronic spectroscopy and dynamics of the monomer and Arn clusters of 9-phenyl
Symmetry of the high-energy modes in carbon nanotubes
Quantum mechanical treatment of nanoclusters
Fullerene-structured nanowires of silicon
Effects of finite length on the electronic structure of carbon nanotubes
Electronic structure of carbon nanotubes: AM1-RHF calculations
Energetics of the oxidation and opening of a carbon nanotube
Spontaneous formation of indium-rich nanostructures on InGaN(0001) surfaces
Excitonic and quasiparticle gaps in Si nanocrystals
The role of the carrier mass in semiconductor quantum dots
Quantum confinement in germanium nanocrystals
Parallel empirical pseudopotential electronic structure calculations for million
Ab initio calculations for a hypothetical material: Silicon nanotubes
Static and frequency-dependent polarizability tensors for carbon nanotubes
Vacancies in SiC nanopowders
Tight binding molecular dynamics studies of boron assisted nanotube growth
Interactions between molecular wires and a gold surface
Energetics and stability of small SimCn clusters: AM1 and PM3 calculations
Hydrogen adsorption and storage in carbon nanotubes
Polarisation effects in hexagonal boron nitride near-edge structure: a real-spac
Structure and electronic properties of carbon nanotubes
Effective hydrogen storage in single-wall carbon nanotubes
Structural and electronic properties of endohedral and exohedral complexes of si
Review of theoretical calculations of hydrogen storage in carbon-based materials
Comment on First-principles calculation of transport properties of a molecular d
Identification of electron donor states in N-doped carbon nanotubes
Magnetization of zinc blende compound nanostructures
Insertion of lithium ions into carbon nanotubes: an ab initio study
Endohedrally hydrogen doped C58H4 vesicles-a theoretical study
Electronic structure of carbon nanocones
Structural and electronic properties of single-wall BN nanotubes
Polarons in carbon nanotubes
Radiative lifetime measurements in Tm III with time-resolved laser spectroscopy
Mechanism for oxidative etching in carbon nanotubes
Efficient intraband optical transitions in Si nanocrystals
Selective d-state conduction blocking in nickel nanocontacts
Amorphous structures of Cu, Ag, and Au nanoclusters from first principles calcul
Viability of sub-0.4-nm diameter carbon nanotubes
Structure of Bi nanolines: using tight binding to search parameter space
NANOPACK: parallel codes for semiempirical quantum-chemical calculations of larg
Comment on Polarons in carbon nanotubes [and reply]
N-doping and coalescence of carbon nanotubes: synthesis and electronic propertie
Band structure and optical properties of isolated and bundled nanotubes
GW self-energy calculations for systems with huge supercells
Ab initio calculations of the optical properties of 4-Å-diameter single-wa
Electron-transport properties of Na nanowires under applied bias voltages
Structural transition in nanosized silicon clusters
First-principles calculations of metal stabilized Si20 cages
Elastic properties of carbon nanotubes under hydrostatic pressure
Calculation of positron states in carbon-nanotube bundles
The effects of oxygen substitution on electronic structure of single-walled carb
Can the sidewalls of single-wall carbon nanotubes be ozonized?
First-principles calculation of spontaneous polarization and phase stability in
Optical properties of Ge and Si nanocrystallites from ab initio calculations. II
Optical properties of Ge and Si nanocrystallites from ab initio calculations. I.
Size-dependent oxidation of hydrogenated silicon clusters
Artificial nanocluster crystal: Lattice of identical Al clusters
Environment effects on the confined surface state of Cu(111) in the presence of
Phenylenic and naphthylenic tori
Electronic structure and prediction of magnetism in metallic nanowires
Mechanisms of acidic dissolution at the MgO(100) surface
Binding to gold(0): Accurate computational methods with application to AuNH3
Intramolecular charge-transfer properties of a molecule with a large donor group
Molecular modeling study of hydrogen storage in carbon nanotubes
Connecting atomistic and experimental estimates of ideal strength
Variational and nonvariational principles in quantum transport calculations
Systematic ab initio study of curvature effects in carbon nanotubes
Quantum transport through one-dimensional aluminum wires
First-principles density-functional calculations for optical spectra of clusters
Charge distribution and stability of charged carbon nanotubes
Mean-field resonating-valence-bond theory for unpaired π-electrons in benzeno
Magnetism of Co nanocluster films
Quantum Monte Carlo calculations of nanostructure optical gaps: application to s
13C chemical shifts in octanethiols adsorbed on gold: a theoretical study
Time-dependent density-functional calculations for the optical spectra of molecu
Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes
Bonding and energy dissipation in a nanohook assembly
Electronic structure of short carbon nanobells
Energetics of Li atom displacements in K1-xLixTaO3: first-principles calculation
The process modeling hierarchy: connecting atomistic calculations to nanoscale b
Quantum confinement and fullerenelike surface reconstructions in nanodiamonds
Rational design of organic electric-optic materials
Computational studies of catechol and water interactions with titanium oxide nan
Direct observation of the mechanical properties of single-walled carbon nanotube
Competition between ferromagnetism and antiferromagnetism in FePt
Surface diffusion and growth of patterned nanostructures on strained surfaces
Stability of gold nanowires at large Au-Au separations
Surface adsorption of 4,4-dithiodipyridine and 2,2-dithiodipyridine on silver na
First principles calculations of the absorption spectrum of Si29H36
Structural and electronic properties of `benzorods
Fe encapsulation by silicon clusters: ab initio electronic structure calculation
Characterization of stannic dioxide nanosensors: Experimental and theoretical ap
Metal-nonmetal transition in the boron group elements
Effect of impurities in the large Au-Au distances in gold nanowires
Accurate density functional calculations for the phonon dispersion relations of
Magnetoresistance through spin-polarized p states
First-principles calculations of carbon nanotubes adsorbed on Si(001)
Structural and electronic properties of novel nanoscale C4nS4n molecules
Ab initio studies of the passive film formed on iron
Electronic resonance states in metallic nanowires during the breaking process si
Electromechanical effects in carbon nanotubes: ab initio and analytical tight-bi
Fullerene coalescence in nanopeapods: a path to novel tubular carbon
Linear monatomic wires stabilized by alloying: ab initio density functional calc
Structural electric dipole in small ionic nanocrystals
Density-functional study of size-dependent properties of CdmSen clusters
Wave-mechanical calculations of leakage current through stacked dielectrics for
Ultraviolet fluorescent spectra of NaXe nanoclusters
An ab initio study of the ground and valence excited states of GaCl
First-principles calculations for nitrogen-containing single-walled carbon nanot
SERS of benzotriazole on Ag colloid: surface structure characterization using th
Non-linear optical effects in SiCxN1-xO large-sized nanoclusters
Electronic and transport properties of radially deformed double-walled carbon na
Hydrogen storage in boron nitride and carbon clusters studied by molecular orbit
The computational design of zinc-blende half-metals and their nanostructures
Martensitic transformation in zirconia Part I. Nanometer scale prediction and me
Structure determination of surface magic clusters
Formation and atomic structures of boron nitride nanohorns
Molecular orbital calculations of hydrogen storage in carbon and boron nitride c
Density-functional calculations and eigenchannel analyses for electron transport
HVOF-sprayed Tribaloy©-400: microstructure and first principle calculations
Magnetic behaviour of selected geometries of Pd clusters: icosahedral versus fcc
Ab-initio electron transport calculations of carbon based string structures
Magnetic behavior of Pd nanoclusters
Structural and electronic properties of single-wall GaN nanotubes: semi-empirica
The positional effect of dodecagonal holes on C56 structure
Does tubular structure of carbon form only from graphine sheet?
Semi-empirical SCF-MO calculations for the structural and electronic properties
AM1 treatment of some C56H8 type structures obtained from C60
First-principles calculations for the electronic band structures of small diamet
Quantum size effects in the polarizability of carbon fullerenes
Symmetry and electronic structure of noble-metal nanoparticles and the role of r
h/e magnetic flux modulation of the energy gap in nanotube quantum dots
Stability differences and conversion mechanism between nanotubes and scrolls
Laser spectroscopy of cyanoacetylene-Mgn complexes in helium nanodroplets: multi
Solvothermal preparation of ferromagnetic sub-micron spinel CuCr2Se4 particles
Observation of rare-earth segregation in silicon nitride ceramics at subnanometr
Mixed finite element-tight-binding electromechanical analysis of carbon nanotube
Manipulation of spin reorientation transition by oxygen surfactant growth: a com
Theoretical interpretation of intrinsic line widths observed in inelastic electr
Computational analysis of transition metal doped nanotubes and their application
An atomistic-based continuum theory for carbon nanotubes: analysis of fracture n
Multiscale simulations of carbon nanotube nucleation and growth: electronic stru
Self-healing of CdSe nanocrystals: first-principles calculations
Metastability of a gold nanoring: density-functional calculations
Studies of carbon nanotubes and fluorinated nanotubes by X-ray and ultraviolet p
The phonon dispersion of graphite revisited
Mesoscopic transport in chemically doped carbon nanotubes
Fullerene-like B-C-N thin films: a computational and experimental study
Low energy structures of gold nanoclusters in the size range 3-38 atoms
Hallmark of perfect graphene
Defects in nanocrystalline SnO2 studied by tight binding
Ab initio study of BN nanoarches surfaces
How to identify Haeckelite structures: a theoretical study of their electronic a
Analytical tight-binding calculations for optical absorption in single wall carb
Ozone adsorption on carbon nanotubes: ab initio calculations and experiments
Encapsulations of La@C82 and La2@C80 inside single-walled boron nitride nanotube
On the structure and relative stability of C50 fullerenes
Using ONETEP for accurate and efficient 𝒪(N) density functional calculation
Theoretical study of sodium nitrite piezoelectricity and elasticity
A Tight Binding study of defects in nanocrystalline SnO2
First-principles study of n- and p-doped silicon nanoclusters
First principles calculation study of multi-silicon doped fullerenes
Quantum and molecular mechanics calculations on modified silica nano ring
First-principles calculations on the role of CN precursors for the formation of
Atomic chains of group-IV elements and III-V and II-VI binary compounds studied
Calculated structural and electronic interactions of the ruthenium dye N3 with a
First principle study of nanodiamond optical and electronic properties
Electronic structure properties of carbon nanotubes obtained by density function
The electronic origin of contrast reversal in bias-dependent STM images of nanol
Stability and electronic confinement of free-standing InP nanowires: ab initio c
Raman spectra of BN nanotubes: ab initio and bond-polarizability model calculati
DFT vibrational calculations of Rhodamine 6G adsorbed on silver: analysis of tip
Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers
Metallization of the semiconducting carbon nanotube by encapsulated bromine mole
First-principles studies of SnS2 nanotubes: a potential semiconductor nanowire
Electronic structure of boron nitride cone-shaped nanostructures
Real-space electronic-structure calculations with a time-saving double-grid tech
Tubular form of aluminates with metallic conduction: density-functional calculat
Stabilizing the silicon fullerene Si20 by thorium encapsulation
Tailoring the electronic properties of silicon with cysteine: a first-principles
Transverse polarizabilities of carbon nanotubes: a Hartree-Fock and density func
Practical application of zone-folding concepts in tight-binding calculations
Ab initio calculation of bowl, cage, and ring isomers of C20 and C20$
Excitons in semiconducting single-walled carbon nanotubes
Self-organization of semiconductor nanocrystals by selective surface faceting
Fully three-dimensional scattering calculations of standing electron waves in qu
Two-particle calculation of excitonic effects in semiconductor nanocrystals
A model of the interaction of ionic tips with ionic surfaces for interpretation