Molecular spectroscopy and chirality

Chemistry with ADF

Abstract We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb potential, and STO basis functions). Recent developments enhance the efficiency of ADF (e.g., parallelization, near order‐N scaling, QM/MM) and its functionality (e.g., NMR chemical shifts, COSMO solvent effects, ZORA relativistic method, excitation energies, frequency‐dependent (hyper)polarizabilities, atomic VDD charges). In the Applications section we discuss the physical model of the electronic structure and the chemical bond, i.e., the Kohn–Sham molecular orbital (MO) theory, and illustrate the power of the Kohn–Sham MO model in conjunction with the ADF‐typical fragment approach to quantitatively understand and predict chemical phenomena. We review the “Activation‐strain TS interaction” (ATS) model of chemical reactivity as a conceptual framework for understanding how activation barriers of various types of (competing) reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis. Finally, we include a brief discussion of exemplary applications in the field of biochemistry (structure and bonding of DNA) and of time‐dependent density functional theory (TDDFT) to indicate how this development further reinforces the ADF tools for the analysis of chemical phenomena. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 931–967, 2001

Substituent Constants for Correlation Analysis in Chemistry and Biology.

Physics of liquid crystals

This review discusses the physical properties of nematic, cholesteric, and smectic liquid crystals. Molecular theories of the liquid crystal phases are discussed and the molecular field theories of the phase transitions between the various liquid crystal phases are presented. The elastic theory and hydrodynamics of liquid crystals is developed. A wide variety of phenomena in liquid crystals, including elastic distortions, disclinations, flow properties, fluctuations, light scattering, wave propagation, nuclear magnetic resonance, effects of magnetic and electric fields, electrohydrodynamics, and optical properties, is discussed.

Relation between the Quadrupole Moments and the Widths of the Giant Resonance of Photonuclear Reaction

Progress of Theoretical Physics Vol. 16 No. 2 (1956) pp. 112–130 On Quantum-Mechanical Nuclear Dipole Vibrations Jun-ichi Fujita

<i>S</i><i>U</i>(3) Chiral Dynamics

Progress of Theoretical Physics Vol. 39 No. 2 (1968) pp. 405-410 Chiral Dynamics for Photo-Hadron and Weak Interactions Syurei Iwao Progress of Theoretical Physics Vol. 39 No. 6 (1968) pp. 1527-1530 Compton Scattering of Isovector Photons with Nucleons and Algebra of Fields Masaaki Kato and Ken Kawarabayashi Progress of Theoretical Physics Vol. 39 No. 6 (1968) pp. 1605-1606 Symmetry Breaking in the SU(3) Chiral Dynamics Toshiyuki Minamikawa Progress of Theoretical Physics Vol. 40 No. 1 (1968) pp. 183-185 Low Energy Theorems for the Compton Scattering of the Isovector Photon from Spin 0 Systems in Chiral Dynamics Masataka Hosoda and Kazuhiko Ozaki Progress of Theoretical Physics Vol. 40 No. 6 (1968) pp. 1398-1401 Symmetry Breaking of Chiral SU(3) ⊗SU(3) and K-N Scattering Lengths Ken Kawarabayashi and Shinsaku Kitakado Progress of Theoretical Physics Vol. 40 No. 6 (1968) pp. 1402-1413 Nonleptonic Decays of K Mesons in Chiral Dynamics and the Proof of the ΔI=1/2 Rule Toshiyuki Minamikawa Progress of Theoretical Physics Vol. 42 No. 6 (1969) pp. 1372-1393 Chiral Symmetry with the ρ-Photon Analogy Tadayuki Ohta and Takeshi Ebata Progress of Theoretical Physics Vol. 45 No. 1 (1971) pp. 166-185 A Model for Weak Interactions Okiyasu Shito