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 |