A5071593409- Advanced Chemical Physics Studies
- Atomic and Molecular Physics
- Advanced Physical and Chemical Molecular Interactions
- Spectroscopy and Quantum Chemical Studies
- Ammonia Synthesis and Nitrogen Reduction
- Block Copolymer Self-Assembly
- Advanced Polymer Synthesis and Characterization
- Polymer crystallization and properties
- Quantum, superfluid, helium dynamics
- Surfactants and Colloidal Systems
- Electrostatics and Colloid Interactions
- Chemistry and Chemical Engineering
- biodegradable polymer synthesis and properties
- Mass Spectrometry Techniques and Applications
- Protein Structure and Dynamics
- Pickering emulsions and particle stabilization
- Quantum many-body systems
- Ocean Acidification Effects and Responses
- Various Chemistry Research Topics
- Molecular Spectroscopy and Structure
- Mesoporous Materials and Catalysis
- Nuclear physics research studies
- Crystallography and molecular interactions
- Quantum Information and Cryptography
- History and advancements in chemistry
Japan Agency for Marine-Earth Science and Technology
2023-2025
Kyoto University
1980-2025
Muroran Institute of Technology
1981-2011
Universidad de Granada
2000-2002
We compute the entanglement of ground state and several singlet triplet excited states helium atom using high-quality, state-of-the-art wavefunctions. The behaviour eigenstates is similar to that observed in some exactly soluble two-electron systems. In particular, amount exhibited by tends increase with energy.
We explore the main entanglement properties exhibited by eigenfunctions of two exactly soluble two-electron models, Crandall atom and Hooke atom, compare them with features helium-like systems. compute amount associated wavefunctions corresponding to fundamental first few excited states these models. investigate dependence on parameters models quantum numbers eigenstates. It is found that system tends increase energy in both In addition, we study a systems, which using high-quality...
The synthesis of high-strength gels with many entanglements by radical polymerization high monomer and low cross-linker concentrations has recently been reported several groups. In order to elucidate the toughening mechanism such gels, fracture behavior synthesized is studied a coarse-grained molecular dynamics simulation. simulation results qualitatively reproduce experimental results; formed have small number elastically effective chains due cross-linking, but polymer entanglements,...
By combining dynamic techniques, the semiflexible network structure of wormlike micelles was revealed across various time and length scales.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTGeneralized Berlin diagram for polyatomic moleculesT. Koga, H. Nakatsuji, and T. YonezawaCite this: J. Am. Chem. Soc. 1978, 100, 24, 7522–7527Publication Date (Print):November 1, 1978Publication History Published online1 May 2002Published inissue 1 November 1978https://doi.org/10.1021/ja00492a014RIGHTS & PERMISSIONSArticle Views92Altmetric-Citations21LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads...
Improved Roothaan-Hartree-Fock (RHF) wavefunctions are reported for the neutral and first 20 cationic members of isoelectronic series each ground state atom from He to Ne. numerical Hartree-Fock (NHF) energies also these species because literature NHF found be insufficiently accurate. The our RHF no more than 1 mu Hartree above corresponding energies. Moreover, designed carefully so that they behave smoothly as a function atomic number Z. Thus, very well suited studies changes in properties...
A theory based on a simple lattice vacancy model provides quantitative physical insights into pressure-induced order–disorder transitions of block copolymers.
Dynamic rheological responses of polymer solutions exhibit a range dynamic modes reflecting the hierarchical structures with different characteristic lengths such as Kuhn length and mesh size. The contribution to viscoelastic modulus at each mode is proportional number density unit segments corresponding level, allowing for determination their molecular weight. This paper evaluates weight monomer from boundary between Zimm bending modes, using worm like micellar solution cetylpyridinium...
The widely used Roothaan-Hartree-Fock wavefunctions of Clementi and Roetti (1974) for the cations from Li+ through Xe+, anions H- 1- are improved by reoptimization exponents Slater-type basis functions. Energy improvements a few mHartree found all ions with Z<or=37. An apparent error in original Tc- computation is found; reoptimized energy 1.8 Hartree lower this case.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTForce and density study on the chemical reaction process NH2 + H .fwdarw. NH3H. Nakatsuji, T. Koga, K. Kondo, YonezawaCite this: J. Am. Chem. Soc. 1978, 100, 4, 1029–1036Publication Date (Print):February 1, 1978Publication History Published online1 May 2002Published inissue 1 February 1978https://pubs.acs.org/doi/10.1021/ja00472a002https://doi.org/10.1021/ja00472a002research-articleACS PublicationsRequest reuse permissionsArticle...
Abstract The force and density origin of the ionic reaction process OH2+H+→OH3 + is studied on basis electrostatic theory. In order to obtain reliable results, we have used floating AO wavefunction (with minimal basis) which satisfies Hellmann-Feynman theorem for approaching proton. Accuracies results ordinary nuclear-centred plus polarization functions hydrogen atoms) been also examined. It shown that predominant driving atomic dipole caused by transfer lone-pair OH2 into region H+...