検索結果 17 件
紙図書
国立国会図書館全国の図書館
- 内容細目... Spectroscopy: The Virtual Multif......ahito Nakajima Quantum Chemistry for Studying Electronic Spectroscopy and Dynamics of Complex Molecular Systems / Hyun......Young Min Rhee Theoretical and Experimental Molecular Spectroscopy of the Far-Ultraviole......Recognition by Molecular Spectroscopy /...... Joanna Sadlej Quantum Approach of IR Line Shapes of Carboxylic Acids Using the Linear Response Theory / Paul Blai......Adina Velcescu Theoretical Calcul......Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds...... Solution with Quantum Chemical Calcu......ation Analysis of Matrix-Isolation Spectroscopy...
- 件名Molecular spectroscopy. SCIENCE--Chemis...
紙図書
国立国会図書館
- 要約等...ecent advances of the fragment molecular orbital (FMO) ......od, consisting of 5 parts and a total of 30 chapters wr......y FMO experts. The FMO method is ......te large-scale molecular systems such a...... proteins in a quantum mechanical framework. The highly efficie......ing considered the principal advantage of FMO calculatio...... Additionally, the FMO method can...... tool by using the inter-fragment......ergies, among others, and this fe...... recent years, the methodological developments of FMO have been ......-bio problems. The current trend of the parallel compu......ng facility is of the many-core type, and adapt...
- 内容細目... X-ray Crystal Structure Analysis and F...... X-ray crystal structure analysis and F......ction analysis of FABP4 inhibitors Application of FMO for protei......ecent Advances of In Silico Drug......grated Systems of Informatics an......on Elucidating the efficacy of clinical drugs......MO Application of Fragment Molecular Orbital Calcul......ional Analysis of Enzymes Analys......-visualization of interaction en...... calculated by the FMO method Par......nterfaced with Molecular Dynamics simul......ar Combination of Molecular Orbitals of Fragments (FMO......udies Modeling of solid and surf......ce Development of the analytic second derivativ...
- 件名Molecular orbitals--Mathematical models Quantum chemistry Quantum chemistry.
紙図書
国立国会図書館全国の図書館
- 内容細目Atomic structure and quantum mechanics Wave function theories and electronic structure methods: quantum chemistry, fro......ity functional theory: from conce......chemical bond: electronic structure methods at wor......ation bonding: electronic structure and properties The modeling in molecular magnetism Bond......usters Add on. the bondon: a new theory of electron effective coupling a...
- 件名Chemical structure. Quantum chemistry.
紙図書
国立国会図書館
- 内容細目Part 1. FOUNDATIONS OF QUANTUM MECHANICS Sources Mathematical Apparat......e Atom Part 2. THEORIES OF ELECTRONIC STRUCTURE Approximating Molecular Schrödinger Eq......ity Functional Theory Part 3. INS......OM INFORMATION THEORY Elements of Information Theory Schrödinger......ity as Carrier of Information Bo......om Information Theory Orbital Communication Theory of the Chemical Bond ......L CONCEPTS FOR MOLECULAR STRUCTURE AND REACTIVITY......es in Chemical Theories Coupling Between Electronic and Geometrical Structures Qualitative A......1. Foundations of quantum mechanics pt. 2. Theories of electronic structure pt. 3. Insights fro...
- 件名Quantum chemistry. Molecular structure.
紙図書
国立国会図書館全国の図書館
- 要約等"Historically, the scientific met......re proposing a theory, making a prediction of something not ......known, testing the prediction, and giving up the theory (or substan......t) if it fails the test. A theory that leads ......ely treated as the conventional method of achieving scie......sed throughout the twentieth century as the standard route...... it relates to the development of science throughout the last century. ......d Brush blends the two in order t......ral cases from the history of modern physica...... Law, Kekule's structure for benzene, the light-quantum hypothesis, quantum mechanics, chromosome theory, and natural selection. In...
- 内容細目...Conclusions 4. The Rise and Fall of Social Constru......1975-2000 4.1. The Problem of Defining Scien......y Studies 4.2. The Rise of Social Constructionism 4.3. The Fall of Social Constru...... Mendeleev and the Periodic Law 5......om? 5.5. Tests of Mendeleev's Pr......ns 5.6. Before the Discovery of Gallium 5.7. The Impact of Gallium and Scandium. 5.8. The Limited Value of Novel Predicti....... Implications of the Law 5.10. Conclusions 6. The Benzene Proble......6.1. Kekulé's Theory 6.2. The First Tests of Kekulé's Theory 6.3. Alternative Hypotheses 6.4. Reception of Benzene Theories 1866-1880......periments, New Theories 1881-1900 6.6. The Failu...
紙図書
国立国会図書館
- 要約等...with practical theoretical models......ed on a wealth of robust data that describe the dielectric properties of dipolar materi......required. Over the past three decades, the author has com......ar liquids and their mixtures. The resulting stru......aracterization of the spectra of water-containing mixtures.--
- 内容細目...ts note: ch. 1 Theoretical and Ex......mental Aspects of Time Domain Pe......hanisms 1.2.2. Electronic Polarization 1.......3. Dielectric Theories 1.3.1. Theories of Static Permittivity 1.3.2. The Debye Theory of Static Permittivity 1.3.3. The Onsager Dielectric Theory 1.3.4. The Kirkwood Theory 1.3.5. The Frohlich Theory 1.4. Dynamical Theory of Dielectrics 1.4.1. The Debye Model 1.4.2. The Cole-Cole Model 1.4.3. The Cole-Davidson Model 1.4.4. The Havriliak Nega......i Model 1.4.5. The Double-Debye (......els Related to Molecular Behavior 1.5.1......onstant 1.5.4. The Modified Brugg......n Model 1.5.5. The Redlich Kister Model 1.6. The...
紙図書
国立国会図書館全国の図書館
- 内容細目PART1 Equilibrium 1 The properties of gases 2 The First Law 3 The Second Law 4 P......ransformations of pure substance......ilibrium PART2 Structure 8 Quantum theory:introductio......d principles 9 Quantum theory:techniques ......ions 10 Atomic structure and atomic spectra 11 Molecular structure 12 Molecular symmetry 13 Molecular spectroscopy 1......nal spectra 14 Molecular spectroscopy 2:electronic transitions 15 Molecular spectroscopy 3......16 Statistical thermodynamics 1:the concepts 17 Statistical thermodynamics 2:applications 18 Molecular interactions 1......20 Materials 2:the solid state PA......s in motion 22 The rates of chemical reactions 2...
紙デジタル記事
国立国会図書館全国の図書館
- 要約等In the present review......ided for basic theoretical calculations and then some useful p......introduced together with the corresponding ......terface (GUI) software programs. The most important point is the fact that density functional theory (DFT) is different from molecular orbital (MO) theory, even though the calculations of both theories can be pe......ormed by using the same quantum chemistry program codes. The combination of quantum chemistry program codes and their related GUI software programs ......egarded as one of experimental tools. The author hopes t......to start using quantum chemistry calc...... and will help the users correctly understand wh...
- 件名Theoretical calcul......ity functional theory Molecular orbital theory Quantum chemistry prog......ser interface software programs
紙図書
国立国会図書館
- 内容細目Transfer processes in nanostructures and magnetooptics of nanostructures with the impurity local......ctivity in nanostructures by H. Ruda, A......n diamagnetism of deep impurity ...... Imamov Effect of spin - orbit i......nel ionization of deep centers i......nel ionization of deep impuritie......fied treatment of bound, scatter......iconductor nanostructures by S.A. Rakit......l Quantization of acoustoelectri......cal properties of a molecular D2[-]-ion in a quantum wire by V.D. K......ng transfer On theory of elementary reactions of electron trans......nnikova Effect of molecular motion on low-......mperature and other anomalously fast chemical re...
紙図書
国立国会図書館
- 内容細目Theoretical development of the fragment molecular orbital (FMO) ......d applications of ABINIT-MP software based on the fragment molecular orbital method......c calculations of pKas in proteins : study of cytochrome c o......as Bickelhaupt Quantum chemical modeling of charge transfe...... effects on biomolecular dynamics simul......dels acting on the Glucocorticoid......er simulations of DNA stretching......o Laaksonen On the art of computing the IR spectra of molecules in the condensed phas......lico screening of large ligand d......ic recognition of radiation-prod......e DNA lesion : molecular dynamics approach / Miroslav ...
- 件名Biopolymers. Chemistry, Physical -- methods. Polymers. Chemistry, Physical and theoretical.
紙図書
全国の図書館
- 一般注記"An unabridged republication of the 1985 reprinting of the work first published by Clare...
デジタル記事
全国の図書館
- 件名Physical and Theoretical Chemistry
- 参照...n spectroscopy of non-adiabatic electronic dynamics in ga......ard a Chemical Theory beyond the Born–Oppenheim......m Nonadiabatic Electronic Dynamics in Is......Energy Mapping of Photoelectron Distributions
紙デジタル図書
インターネットで読める国立国会図書館
- 内容細目418 Theory of electronic properties of amorphous semi......Hikami) 420 On the solutions of the integral equat......wave functions of nonconnected s......marov[ほか]) 421 Molecular resonances,fus......e transparency of interaction be......2 Perturbation theory of the Sedov-Taylor s......rd Gaffet) 423 The early universe......and clustering of the relic neutrino......taka Sato) 424 Structure of superposed two......e transparency of interactions b......2)strength for the first excited state of nuclei(Toshio ......al methods for the hydrodynamical evolution of supernova remn......Arbitrary form of boundary condi...... 431 Formation of galaxies and clusters of gala...
- 典拠情報（Author Heading/「を見よ」参照）Yukawa institute for Theoretical Physics, Kyoto Univer...
紙図書
国立国会図書館
- 件名Quantum chemistry. Molecular structure. Electrons.
- 一般注記...) presented at the University of Illinois, spring semester, 19...
紙図書
全国の図書館
- 件名...says, lectures Quantum chemistry -- Addresses, essay...
- 件名（識別子）...says, lectures Quantum chemistry -- Addresses, essay...
紙図書
全国の図書館
- 件名Quantum chemistry Electronic structure
- 件名（識別子）Quantum chemistry Electronic structure
紙図書
全国の図書館
- 件名Quantum chemistry Molecular structure Electrons
- 件名（識別子）Quantum chemistry Molecular structure Electrons
- 一般注記...) presented at the University of Illinois, spring semester, 19...
検索結果は以上です。