Recent Advances in the Theory of Chemical and Physical Systems

I. Quantum Chemical Methods

1. THEORY AND COMPUTATION IN THE STUDY OF MOLECULAR STRUCTURE
H. M. QUINEY, S. WILSON

2. COUPLED-CLUSTERANDCONFIGURATION-INTERACTION APPROACHES TO QUASIDEGENERACY
JOSEF PALDUS, XIANGZHU LI

3. NONITERATIVE COUPLED-CLUSTER METHODS FOR EXCITED ELECTRONIC STATES
PIOTR PIECUCH, MARTA LOCH, MARICRIS LODRIGUITO, JEFFREY R. GOUR

4. EXCITED STATE SELF-CONSISTENT FIELD THEORY USING EVEN-TEMPERED PRIMITIVE GAUSSIAN BASIS SETS
V.N. GLUSHKOV, S. WILSON

5. PRACTICABLE FACTORIZED TDLDA FOR ARBITRARY DENSITY- AND CURRENT-DEPENDENT FUNCTIONALS
V. O. NESTERENKO, J. KVASIL, P.-G. REINHARD

6. INEQUALITIES RELATING THE ELEMENTS OF THE SECOND-ORDER REDUCED DENSITY MATRIX
G. DEZSO, I. BÁLINT, I. GYÉMÁNT

7. STRUTINSKY’S SHELL-CORRECTION METHOD IN THE EXTENDED KOHN-SHAM SCHEME: APPLICATIONTOTHE IONIZATION POTENTIAL, ELECTRON AFFINITY, ELECTRONEGATIVITY AND CHEMICAL HARDNESS OF ATOMS
YA. I. DELCHEV, A. I. KULEFF, J. MARUANI, TZ. MINEVA, F. ZAHARIEV

8. GENERALIZED DIABATIC STUDY OF ETHYLENE “ISOMERISM“
O. TAPIA, V. POLO, J. ANDRES

II. Relativistic and Heavy-Element Systems

9. PROGRESS WITH BERTHA: A RELATIVISTIC ATOMIC AND MOLECULAR STRUCTURE PACKAGE
I. P. GRANT, H. M. QUINEY

10. NON-STANDARD REPRESENTATIONS OF THE DIRAC EQUATION AND THE VARIATIONAL METHOD
MONIKA STANKE, JACEK KARWOWSKI

11. GENERALIZED RECPACCOUNTING FOR BREIT EFFECTS: URANIUM, PLUTONIUM AND SUPERHEAVY ELEMENTS 112, 113, 114
N. S. MOSYAGIN, A. N. PETROV, A. V. TITOV, I. I. TUPITSYN

12. P,T-PARITYVIOLATIONEFFECTS INPOLARHEAVY-ATOM MOLECULES
A. V. TITOV, N. S. MOSYAGIN, A. N. PETROV, T. A. ISAEV, D. P. DEMILLE

13. QED CALCULATION OF HEAVY MULTICHARGED IONS WITH ACCOUNT FOR CORRELATION, RADIATIVE AND NUCLEAR EFFECTS
A.-V. GLUSHKOV, S.-V. AMBROSOV, A.-V. LOBODA, E.-P. GURNITSKAYA, O.-Y. KHETSELIUS

14. QUANTUM CALCULATION OF COOPERATIVE MUON-NUCLEAR PROCESSES: DISCHARGE OF METASTABLE NUCLEI DURING NEGATIVE MUON CAPTURE
S.-V. MALINOVSKAYA, A.-V. GLUSHKOV, Y.-V. DUBROVSKAYA, L.-A. VITAVETSKAYA

15. COMPUTER SIMULATIONS IN HEAVY PARTICLE COLLISIONS
FRANCESCA O’ROURKE, RUTH PEDLOW, DERRICK CROTHERS

III. Complexes and Clusters

16. STUDY OF INTERACTION ABILITIES USING AN ENERGY PARTITIONING SCHEME IN SOME WATER CLUSTERS
C. KOZMUTZA, E. TFIRST, F. BARTHA, O. KAPUY

17. ABINITIO VAN DERWAALS POTENTIAL ENERGYSURFACES APPLICATION TO COMPLEXES OF BROMINE MOLECULE WITH HELIUM ATOMS
ÁLVARO VALDÉS, RITA PROSMITI, PABLO VILLARREAL, GERARDO DELGADO-BARRIO

18. ONE-ELECTRON PSEUDO-POTENTIAL INVESTIGATION OF Na(3p2P)Arn CLUSTERS: ELECTRONICALLY EXCITED ISOMERS AND EMISSION SPECTRA
M. BEN EL HADJ RHOUMA, Z. BEN LAKHDAR, F. SPIEGELMAN

19. UNDERSTANDING CHEMICAL REACTIONS INVOLVING NON-ADIABATIC TRANSITIONS: PREDISSOCIATION OF THE ELECTRONICALLY EXCITED Li-HF COMPLEX
A. AGUADO, M. PANIAGUA, CRISTINA SANZ, OCTAVIO RONCERO

20. DENSITY FUNCTIONAL STUDIES OF NOBLE METAL CLUSTERS. ADSORPTION OF O2 AND CO ON GOLD AND SILVER CLUSTERS
EVA MARÍA FERNÁNDEZ, MARÍA BEGOÑA TORRES, LUIS CARLOS BALBÁS

21. THREE-GOLD CLUSTER AS PROTON ACCEPTOR IN NONCONVENTIONAL HYDROGEN BONDS O-H...Au AND N-H...Au
E. S. KRYACHKO, F. REMACLE

22. MOLECULAR MODELLING OF METAL COMPLEXES WITH OPEN d-SHELL
A. L. TCHOUGR EEFF, M. B. DARKHOVSKII

IV. Complex Systems

23. AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION TO PLUTONIUM
J.-P. JULIEN, J. BOUCHET

24. AB-INITIO QUANTUM DIFFUSION IN QUASICRYSTALS
J.-P. JULIEN, G. TRAMBLY DE LAISSARDIERE, D. MAYOU

25. TOWARDS NANOSTRUCTURED MATERIALS: AN EXAMPLE OF BORON NANOTUBES
I. BOUSTANI, A. QUANDT, J. A. ALONSO, A. RUBIO

26. STOCHASTICOPTIMIZATION METHODS FOR PROTEIN FOLDING
ALEXANDER SCHUG, THOMAS HERGES, ABHINAV VERMA, WOLFGANG WENZEL

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Keywords: SCIENCE / Chemistry / General SCI013000