954 results on '"Nakatsuji, Hiroshi"'
Search Results
302. Molecular Structures and Excited States of CpM(CO)2 (Cp = η5-C5H5; M = Rh, Ir) and [Cl2Rh(CO)2]-. Theoretical Evidence for a Competitive Charge Transfer Mechanism
303. Peralkylated Tetrasilanes: Conformational Dependence of the Photoelectron Spectrum
304. Outer- and inner-valence ionization spectra of NH3, PH3, and AsH3: symmetry-adapted cluster configuration interaction general-R study
305. Ab Initio Study of Lower Energy Phenol−Water1≤n≤4 Complexes: Interpretation of Two Distinct Infrared Patterns in Spectra of Phenol−Water Tetramer
306. Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method
307. Analytical energy gradients of the excited, ionized and electron-attached states calculated by the SAC-CI general-R method
308. Structure of the exact wave function. III. Exponential ansatz
309. Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts
310. Effect of ion-exchanged alkali metal cations on the photolysis of 2-pentanone included within ZSM-5 zeolite cavities: a study of ab initio molecular orbital calculations
311. Quantum Mechanical Influence on Flat-Band Capacitance in Metal-Oxide-Semiconductor Structures with a Nanometer-Thick Silicon Oxide Film and the Impact of Oxide Charge Evaluation
312. Roles of proteins in the electron transfer in the photosynthetic reaction center ofRhodopseudomonas viridis: bacteriopheophytin to ubiquinone
313. Relativistic effects and the halogen dependencies in the13C chemical shifts of CH4?nIn, CH4?nBrn, CCl4?nIn, and CBr4?nIn (n=0-4)
314. Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method
315. Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center ofRhodopseudomonas viridis:ab initio theoretical study
316. Quasi-Relativistic Study of 199Hg Nuclear Magnetic Shielding Constants of Dimethylmercury, Disilylmercury and Digermylmercury
317. Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster–configuration interaction method
318. Semi-empirical and practical model for low-electric field direct tunneling current estimation in nanometer-thick SiO2films
319. Structure of the exact wave function
320. Direct determination of second-order density matrix using density equation: Open-shell system and excited state
321. Dirac–Fock calculations of the magnetic shielding constants of protons and heavy nuclei in XH2 (X=O, S, Se, and Te): a comparison with quasi-relativistic calculations
322. An Improved Theory for Direct-Tunneling Current Characterization in a Metal-Oxide-Semiconductor System with Nanometer-Thick Silicon Dioxide Film
323. Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster–configuration interaction method
324. Mechanism of methanol synthesis on Cu(100) and Zn/Cu(100) surfaces: Comparative dipped adcluster model study
325. CircularDichroism Spectra of Uridine Derivatives: ChiraSac Study.
326. Distinctive observation of valence-band electron direct-tunneling current in a nanometer-thick silicon oxide film on monocrystalline silicon
327. Equation for the direct determination of the density matrix: Time-dependent density equation and perturbation theory
328. Heterolytic Adsorption of H2 on ZnO(101̄0) Surface: An ab initio SPC Cluster Model Study
329. Ionization spectrum of CO2 studied by the SAC-CI general-R method
330. CASSCF study of bonding in NiCO and FeCO
331. Self-Condensation Reaction of Lithium (Alkoxy)silylenoid: A Model Study by ab Initio Calculation
332. Force concept for predicting the geometries of molecules in an external electric field
333. Cluster modeling of metal oxides: how to cut out a cluster?
334. Oxidation mechanism of propylene on an Ag surface: dipped adcluster model study
335. SPC cluster modeling of metal oxides: ways of determining the values of point charges in the embedded cluster model
336. Electronic Structures of MoF6 and MoOF4 in the Ground and Excited States: A SAC-CI and Frozen-Orbital-Analysis Study
337. Theoretical Study on the Decomposition of HCOOH on a ZnO(10 0) Surface
338. Outer- and inner-valence ionization spectra of N2 and CO
339. Ionization spectra of XONO2 (X=F, Cl, Br, I) studied by the SAC–CI method
340. Relativistic theory of the magnetic shielding constant
341. Analytical energy gradient of the ground, excited, ionized and electron-attached states calculated by the SAC/SAC-CI method
342. Electronic structures of the ground and excited states of Mo(CO)6: SAC-CI calculation and frozen orbital analysis
343. Direct determination of the quantum-mechanical density matrix using the density equation. II.
344. Activation of O2 on Cu, Ag, and Au surfaces for the epoxidation of ethylene: dipped adcluster model study
345. Electron transfer and back-transfer in the partial oxidation of ethylene on an Ag surface: dipped adcluster model study
346. Spin-orbit effect on the magnetic shielding constant: niobium hexahalides and titanium tetrahalides
347. Mechanism of the partial oxidation of ethylene on an Ag surface: dipped adcluster model study
348. Theoretical Study on the Thermal and Photochemical Isomerization Reactions of Dicyanoacetylene Complex of Platinum Pt(PH3)2(C4N2)
349. Excited States of Free Base Phthalocyanine Studied by the SAC-CI Method
350. Theoretical studies on the catalytic activity of Ag surface for the oxidation of olefins
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.