High-level ab initio computations of structures and interaction energies of naphthalene dimers: origin of attraction and its directionality.
暂无分享,去创建一个
Kazumasa Honda | Masuhiro Mikami | Tadafumi Uchimaru | Seiji Tsuzuki | S. Tsuzuki | M. Mikami | K. Honda | T. Uchimaru
[1] Peter M. Felker,et al. Rotational Coherence Spectroscopy and Structure of Naphthalene Trimer , 1999 .
[2] T. Walsh. An ab initio study of the low energy structures of the naphthalene dimer , 2002 .
[3] C. Dekker,et al. Logic Circuits with Carbon Nanotube Transistors , 2001, Science.
[4] E. C. Lim,et al. A Quantum Chemistry Study of the van der Waals Dimers of Benzene, Naphthalene, and Anthracene: Crossed (D2d) and Parallel-Displaced (C2h) Dimers of Very Similar Energies in the Linear Polyacenes , 2000 .
[5] J. Sabina,et al. Expanded sequence dependence of thermodynamic parameters improves prediction of RNA secondary structure. , 1999, Journal of molecular biology.
[6] C. Dimitrakopoulos,et al. Low-voltage organic transistors on plastic comprising high-dielectric constant gate insulators , 1999, Science.
[7] Robert A. Street,et al. Carrier transport and density of state distributions in pentacene transistors , 2002 .
[8] M. Kusunoki,et al. Nature and Origin of Stable Metallic State in Organic Charge-Transfer Complexes of Bis(ethylenedioxy)tetrathiafulvalene , 1996 .
[9] M. Plesset,et al. Note on an Approximation Treatment for Many-Electron Systems , 1934 .
[10] Pavel Hobza,et al. Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study , 1994 .
[11] Christian Joachim,et al. Logic gates and memory cells based on single C60 electromechanical transistors , 2001 .
[12] Allan L. L. East,et al. Naphthalene dimer: Electronic states, excimers, and triplet decay , 2000 .
[13] A. W. Cordes,et al. Conducting charge-transfer salts based on neutral π-radicals , 1993, Nature.
[14] P. Kollman,et al. An approach to computing electrostatic charges for molecules , 1984 .
[15] M Suzuki,et al. Use of a 3D structure data base for understanding sequence-dependent conformational aspects of DNA. , 1997, Journal of molecular biology.
[16] Kuniaki Tanaka,et al. Evaluation of Electrical Properties of Evaporated Thin Films of Metal-Free, Copper and Lead Phthalocyanines by In-Situ Field Effect Measurements , 1997 .
[17] P. T. V. Duijnen,et al. Molecular and Atomic Polarizabilities: Thole's Model Revisited , 1998 .
[18] M. Murgia,et al. Weak intrinsic charge transfer complexes: A new route for developing wide spectrum organic photovoltaic cells , 2002 .
[19] Masuhiro Mikami,et al. Basis set effects on the calculated bonding energies of neutral benzene dimers: importance of diffuse polarization functions , 1996 .
[20] M. Alderton,et al. Distributed multipole analysis , 2006 .
[21] J. SantaLucia,et al. Thermodynamic parameters for DNA sequences with dangling ends. , 2000, Nucleic acids research.
[22] Masuhiro Mikami,et al. Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between MP2 and CCSD(T) calculations , 2000 .
[23] François Léonard,et al. Multiple functionality in nanotube transistors. , 2002, Physical review letters.
[24] Edward F. Valeev,et al. Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer , 2002 .
[25] S. F. Boys,et al. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .
[26] M. Uren,et al. A gas-sensitive field effect transistor utilizing a thin film of lead phthalocyanine as the gate material , 1987 .
[27] Bernard J. Ransil,et al. Studies in Molecular Structure. IV. Potential Curve for the Interaction of Two Helium Atoms in Single‐Configuration LCAO MO SCF Approximation , 1961 .
[28] E. C. Lim,et al. Size and excess vibrational energy dependence of excimer formation in naphthalene clusters , 1992 .
[29] Richard L. Jaffe,et al. A quantum chemistry study of benzene dimer , 1996 .
[30] Michael J. Frisch,et al. MP2 energy evaluation by direct methods , 1988 .
[31] Pavel Hobza,et al. Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations. , 2002, Journal of the American Chemical Society.
[32] Ali Afzali,et al. High-performance, solution-processed organic thin film transistors from a novel pentacene precursor. , 2002, Journal of the American Chemical Society.
[33] E. C. Lim,et al. Hartree-Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene: Comparison with Second-Order MØeller -Plesset Geometries , 2001 .
[34] W. Kwok,et al. Organic Superconductors—New Benchmarks , 1991, Science.
[35] S. Tans,et al. Room-temperature transistor based on a single carbon nanotube , 1998, Nature.
[36] R. M. Tromp,et al. Growth dynamics of pentacene thin films , 2001, Nature.
[37] P. Felker,et al. Raman spectroscopy of naphthalene clusters. Evidence for a symmetrical trimer and an unsymmetrical tetramer , 1995 .
[38] Masuhiro Mikami,et al. NEW MEDIUM-SIZE BASIS SETS TO EVALUATE THE DISPERSION INTERACTION OF HYDROCARBON MOLECULES , 1998 .
[39] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[40] David Feller,et al. Application of systematic sequences of wave functions to the water dimer , 1992 .
[41] Kazutoshi Tanabe,et al. Basis set effects on the intermolecular interaction of hydrocarbon molecules obtained by an ab initio molecular orbital method : evaluation of dispersion energy , 1994 .
[42] K. Leo,et al. Controlled n-type doping of a molecular organic semiconductor: Naphthalenetetracarboxylic dianhydride (NTCDA) doped with bis(ethylenedithio)-tetrathiafulvalene (BEDT-TTF) , 2000 .
[43] H. Kuzmany,et al. Conduction mechanisms in undoped thin films of C60 and C60/70 , 1993 .
[44] Y. Obeng,et al. Electrochemistry and Langmuir Trough Studies of C60 and C70 Films , 1992 .
[45] Nam Ki Lee,et al. Ab initio studies on the van der Waals complexes of polycyclic aromatic hydrocarbons. II. Naphthalene dimer and naphthalene–anthracene complex , 2002 .
[46] S. Tsuzuki,et al. Origin of attraction and directionality of the pi/pi interaction: model chemistry calculations of benzene dimer interaction. , 2002, Journal of the American Chemical Society.
[47] Pavel Hobza,et al. Potential Energy Surface for the Benzene Dimer. Results of ab Initio CCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced , 1996 .
[48] J. Šponer,et al. MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking , 1997 .
[49] Martin Head-Gordon,et al. Quadratic configuration interaction. A general technique for determining electron correlation energies , 1987 .
[50] S. Tsuzuki,et al. Model chemistry calculations of thiophene dimer interactions: origin of pi-stacking. , 2002, Journal of the American Chemical Society.
[51] S. Coles,et al. Superconducting and Semiconducting Magnetic Charge Transfer Salts: (BEDT-TTF)4AFe(C2O4)3.cntdot.C6H5CN (A = H2O, K, NH4) , 1995 .
[52] Sergio F. Martínez,et al. Local MP2 Study of Naphthalene, Indole, and 2,3-Benzofuran Dimers , 2002 .
[53] Wu,et al. Basic similarities among cuprate, bismuthate, organic, Chevrel-phase, and heavy-fermion superconductors shown by penetration-depth measurements. , 1991, Physical review letters.
[54] R Martel,et al. Carbon nanotubes as schottky barrier transistors. , 2002, Physical review letters.