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Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang
| Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang |
| Autore | Parr Robert G. <1921-> |
| Pubbl/distr/stampa | Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989 |
| Descrizione fisica | 1 online resource (ix,333p. ) : ill |
| Disciplina | 530.4/1 |
| Collana | International Series of Monographs on Chemistry |
| Soggetto topico |
Electronic structure
Density functionals Quantum theory Quantum chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN |
0-19-756070-9
0-19-987872-2 9786610527700 0-19-535773-6 1-4294-0606-2 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Elementary wave mechanics; 2. Density matrices; 3. Density-functional theory; 4. The chemical potential; 5. Chemical potental derivatives; 6. Thomas-Fermi and related models; 7. The Kohn-Sham method: Basic principles; 8. The Kohn-Sham method: Elaboration; 9. Extensions; 10. Aspects of atoms and molecules; 11. Miscellany; Appendices: A. Functionals. B. Convex functions and functionals. C. Second quantization for fermions. D. The Wigner Distribution Function and the h semiclassical expansion. E. The uniform electron gas. F. Tables of values of electronegativities and hardnesses. G. The review literature of density-functional theory |
| Record Nr. | UNINA-9910451004703321 |
Parr Robert G. <1921->
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| Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang
| Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang |
| Autore | Parr Robert G. <1921-> |
| Pubbl/distr/stampa | Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989 |
| Descrizione fisica | 1 online resource (ix,333p. ) : ill |
| Disciplina | 530.4/1 |
| Collana | International Series of Monographs on Chemistry |
| Soggetto topico |
Electronic structure
Density functionals Quantum theory Quantum chemistry |
| ISBN |
0-19-756070-9
0-19-987872-2 9786610527700 0-19-535773-6 1-4294-0606-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Elementary wave mechanics; 2. Density matrices; 3. Density-functional theory; 4. The chemical potential; 5. Chemical potental derivatives; 6. Thomas-Fermi and related models; 7. The Kohn-Sham method: Basic principles; 8. The Kohn-Sham method: Elaboration; 9. Extensions; 10. Aspects of atoms and molecules; 11. Miscellany; Appendices: A. Functionals. B. Convex functions and functionals. C. Second quantization for fermions. D. The Wigner Distribution Function and the h semiclassical expansion. E. The uniform electron gas. F. Tables of values of electronegativities and hardnesses. G. The review literature of density-functional theory |
| Record Nr. | UNINA-9910785086803321 |
|
Parr Robert G. <1921->
|
||
| Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang
| Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang |
| Autore | Parr Robert G. <1921-> |
| Pubbl/distr/stampa | Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989 |
| Descrizione fisica | 1 online resource (ix,333p. ) : ill |
| Disciplina | 530.4/1 |
| Collana | International Series of Monographs on Chemistry |
| Soggetto topico |
Electronic structure
Density functionals Quantum theory Quantum chemistry |
| ISBN |
0-19-756070-9
0-19-987872-2 9786610527700 0-19-535773-6 1-4294-0606-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Elementary wave mechanics; 2. Density matrices; 3. Density-functional theory; 4. The chemical potential; 5. Chemical potental derivatives; 6. Thomas-Fermi and related models; 7. The Kohn-Sham method: Basic principles; 8. The Kohn-Sham method: Elaboration; 9. Extensions; 10. Aspects of atoms and molecules; 11. Miscellany; Appendices: A. Functionals. B. Convex functions and functionals. C. Second quantization for fermions. D. The Wigner Distribution Function and the h semiclassical expansion. E. The uniform electron gas. F. Tables of values of electronegativities and hardnesses. G. The review literature of density-functional theory |
| Record Nr. | UNINA-9910809514103321 |
|
Parr Robert G. <1921->
|
||
| Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Guosen Yan : A Festschrift from Theoretical Chemistry Accounts / / edited by Hua Guo, Daiqian Xie, Weitao Yang
| Guosen Yan : A Festschrift from Theoretical Chemistry Accounts / / edited by Hua Guo, Daiqian Xie, Weitao Yang |
| Edizione | [1st ed. 2015.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2015 |
| Descrizione fisica | 1 online resource (207 p.) |
| Disciplina | 541 |
| Collana | Highlights in Theoretical Chemistry |
| Soggetto topico |
Chemistry, Physical and theoretical
Atomic structure Molecular structure Physical chemistry Theoretical and Computational Chemistry Atomic/Molecular Structure and Spectra Physical Chemistry |
| ISBN | 3-662-47845-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | A tribute to Guosen Yan -- Iron Carbonyl Thioboronyls: Effect of Substitution of Sulfur for Oxygen in the Viability of Binuclear Complexes towards Dissociation Reactions -- First-Principles Investigations on the Anisotropic Charge Transport in 4,4'-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1'-biphenyl Single Crystal -- DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells -- Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH) -- Thermal Decomposition of FOX-7 Studied by Ab Initio Molecular Dynamics Simulations -- Adsorption of Water Molecules on Sodium-Chloride Trimer -- Numerical solution of solvent reorganization energy and its application in electron transfer reaction -- Microwave and Infrared Spectra of CO-(pH2)2, CO-(oD2)2, and Mixed CO-pH2-He Trimers -- NO adsorption and transformation on the BaO surfaces from density functional theory calculations -- State-to-state quantum versus classical dynamics study of the OH+CO→H+CO2 reaction in full dimensions (J=0): Checking the validity of the quasiclassical trajectory method -- How the Molecular Face and the Interaction Vary as H atom approach H2 molecule -- A Comparison Study of the H+CH4 and H+SiH4 Reactions with Eight-dimensional Quantum Dynamics: Normal Mode versus Local Mode in the Reactant Molecule Vibration -- Electrostatic Potentials of Camptothecin and its Analogues -- Analysis on a failure of the CC2 coupled-cluster method for bond lengths of SnO and PbO -- The Combined CASPT2 and CASSCF Studies on Photolysis of 3-Thienyldiazomethane and Subsequent Reactions -- Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor -- Mechanism and regioselectivity of the cycloaddition between nitrone and dirhodium vinylcarbene catalyzed by Rh2(O2CH)4: A computational study.-State-to-state quantum dynamics of the N(4S) + C2( 1Σ+) →CN( 2Σ+) + C(3P) reaction quantum dynamics -- Stereoselective Inclusion Mechanism of Ketoprofen into β-Cyclodextrin: Insights from Molecular Dynamics Simulations and Free Energy Calculations -- Testing exchange-correlation functionals at fractional electron numbers -- A new ab initio potential energy surface and infrared spectra for the He-CS2 complex -- Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb SixGe1−x alloys. |
| Record Nr. | UNINA-9910298634303321 |
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||