| 1.revised effective ionic-radii and systematic studies of interatomic distances in halides and chalcogenides |
| 2.processing of x-ray diffraction data collected in oscillation mode |
| 3.electric field effect in atomically thin carbon films |
| 4.helical microtubules of graphitic carbon |
| 5.efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set |
| 6.the rise of graphene |
| 7.vmd: visual molecular dynamics |
| 8.equation of state calculations by fast computing machines |
| 9.a low-cost, high-efficiency solar-cell based on dye-sensitized colloidal tio2 films |
| 10.gaussian-basis sets for use in correlated molecular calculations .1. the atoms boron through neon and hydrogen |
| 11.optimization by simulated annealing |
| 12.abinitio molecular-dynamics for liquid-metals |
| 13.phase annealing in shelx-90 - direct methods for larger structures |
| 14.preparation of graphitic oxide |
| 15.electrochemical photolysis of water at a semiconductor electrode |
| 16.adsorption of gases in multimolecular layers |
| 17.accurate and simple analytic representation of the electron-gas correlation-energy |
| 18.molecular-dynamics with coupling to an external bath |
| 19.general atomic and molecular electronic-structure system |
| 20.accurate spin-dependent electron liquid correlation energies for local spin-density calculations - a critical analysis |
| 21.crystallography & nmr system: a new software suite for macromolecular structure determination |
| 22.atoms, molecules, solids, and surfaces - applications of the generalized gradient approximation for exchange and correlation |
| 23.the development and use of quantum-mechanical molecular-models .76. am1 - a new general-purpose quantum-mechanical molecular-model |
| 24.nih image to imagej: 25 years of image analysis |
| 25.an improved technique for determining hardness and elastic-modulus using load and displacement sensing indentation experiments |
| 26.environmental applications of semiconductor photocatalysis |
| 27.ordered mesoporous molecular-sieves synthesized by a liquid-crystal template mechanism |
| 28.single-crystal structure validation with the program platon |
| 29.the electronic properties of graphene |
| 30.two-dimensional gas of massless dirac fermions in graphene |
| 31.a low-viscosity epoxy resin embedding medium for electron microscopy |
| 32.semiempirical gga-type density functional constructed with a long-range dispersion correction |
| 33.intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint |
| 34.numerical-integration of cartesian equations of motion of a system with constraints - molecular-dynamics of n-alkanes |
| 35.refinement of macromolecular structures by the maximum-likelihood method |
| 36.note on an approximation treatment for many-electron systems |
| 37.structure validation in chemical crystallography |
| 38.abinitio effective core potentials for molecular calculations - potentials for k to au including the outermost core orbitals |
| 39.optical constants of noble metals |
| 40.ab-initio calculation of vibrational absorption and circular-dichroism spectra using density-functional force-fields |
| 41.organic electroluminescent diodes |
| 42.c-60 - buckminsterfullerene |
| 43.inhibited spontaneous emission in solid-state physics and electronics |
| 44.a profile refinement method for nuclear and magnetic structures |
| 45.issues and challenges facing rechargeable lithium batteries |
| 46.self-consistent molecular-orbital methods .12. further extensions of gaussian-type basis sets for use in molecular-orbital studies of organic-molecules |
| 47.a semi-empirical method of absorption correction |
| 48.the adsorption of gases on plane surfaces of glass, mica and platinum. |
| 49.measurement of the elastic properties and intrinsic strength of monolayer graphene |
| 50.room-temperature ionic liquids. solvents for synthesis and catalysis |
| 51.atomic force microscope |
| 52.light-emitting-diodes based on conjugated polymers |
| 53.coherent x-ray scattering for hydrogen atom in hydrogen molecule |
| 54.a new mixing of hartree-fock and local density-functional theories |
| 55.ab-initio molecular-dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium |
| 56.exploring high-pressure lithium beryllium hydrides: a new chemical perspective |
| 57.dictionary of protein secondary structure - pattern-recognition of hydrogen-bonded and geometrical features |
| 58.phenix: a comprehensive python-based system for macromolecular structure solution |
| 59.crystal structure refinement with shelxl |
| 60.possible high-tc superconductivity in the ba-la-cu-o system |
| 61.a new family of mesoporous molecular-sieves prepared with liquid-crystal templates |
| 62.palladium-catalyzed cross-coupling reactions of organoboron compounds |
| 63.visible-light photocatalysis in nitrogen-doped titanium oxides |
| 64.quantitative characterization of the global electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition reactions |
| 65.quantum espresso: a modular and open-source software project for quantum simulations of materials |
| 66.phaser crystallographic software |
| 67.gold nanoparticles: assembly, supramolecular chemistry, quantum-size-related properties, and applications toward biology, catalysis, and nanotechnology |
| 68.use of conductivity measurements in organic solvents for characterisation of coordination compounds |
| 69.triblock copolymer syntheses of mesoporous silica with periodic 50 to 300 angstrom pores |
| 70.a 2nd generation force-field for the simulation of proteins, nucleic-acids, and organic-molecules |
| 71.materials for electrochemical capacitors |
| 72.all-atom empirical potential for molecular modeling and dynamics studies of proteins |
| 73.controlled growth of monodisperse silica spheres in micron size range |
| 74.experimental observation of the quantum hall effect and berry's phase in graphene |
| 75.semiconductor clusters, nanocrystals, and quantum dots |
| 76.photocatalysis on tio2 surfaces - principles, mechanisms, and selected results |
| 77.building better batteries |
| 78.synthesis of graphene-based nanosheets via chemical reduction of exfoliated graphite oxide |
| 79.scalable molecular dynamics with namd |
| 80.sir97: a new tool for crystal structure determination and refinement |
| 81.gromacs 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation |
| 82.raman spectrum of graphene and graphene layers |
| 83.graphene-based composite materials |
| 84.click chemistry: diverse chemical function from a few good reactions |
| 85.rapid chromatographic technique for preparative separations with moderate resolution |
| 86.sir92 - a program for automatic solution of crystal structures by direct methods |
| 87.quantum mechanical continuum solvation models |
| 88.strong localization of photons in certain disordered dielectric superlattices |
| 89.fuzzy nanoassemblies: toward layered polymeric multicomposites |
| 90.the determination of pore volume and area distributions in porous substances .1. computations from nitrogen isotherms |
| 91.colloquium: topological insulators |
| 92.graphene: status and prospects |
| 93.theory of superconductivity |
| 94.room-temperature ultraviolet nanowire nanolasers |
| 95.functional porous coordination polymers |
| 96.unified approach for molecular-dynamics and density-functional theory |
| 97.polymer photovoltaic cells - enhanced efficiencies via a network of internal donor-acceptor heterojunctions |
| 98.carbon nanotubes - the route toward applications |
| 99.a stepwise huisgen cycloaddition process: copper(i)-catalyzed regioselective "ligation" of azides and terminal alkynes |
| 100.the siesta method for ab initio order-n materials simulation |