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La ricerca find articoli where soggetti phrase all words 'STATE CORRELATION ENERGIES' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 47 riferimenti
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    1. Kristyan, S; Csonka, GI
      Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    2. Nakano, H; Nakajima, T; Tsuneda, T; Hirao, K
      Research activities of the theoretical chemistry group at the University of Tokyo

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    3. Klopper, W
      Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques

      MOLECULAR PHYSICS
    4. Noga, J; Valiron, P; Klopper, W
      The accuracy of atomization energies from explicitly correlated coupled-cluster calculations

      JOURNAL OF CHEMICAL PHYSICS
    5. Tsuneda, T; Kamiya, M; Morinaga, N; Hirao, K
      A transversing connection between density functionals

      JOURNAL OF CHEMICAL PHYSICS
    6. Jarzecki, AA; Davidson, ER
      Kinetic and potential energy of isoelectronic atomic ions from density functional theory compared with exact values

      MOLECULAR PHYSICS
    7. Flores, JR; Jankowski, K; Slupski, R
      Second-order picture of correlation effects in closed-shell atoms

      MOLECULAR PHYSICS
    8. Filippi, C; Fahy, S
      Optimal orbitals from energy fluctuations in correlated wave functions

      JOURNAL OF CHEMICAL PHYSICS
    9. Lein, M; Dobson, JF; Gross, EKU
      Toward the description of van der Waals interactions within density functional theory

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    10. Tsuneda, T; Suzumura, T; Hirao, K
      A reexamination of exchange energy functionals

      JOURNAL OF CHEMICAL PHYSICS
    11. Rassolov, VA
      An ab initio linear electron correlation functional

      JOURNAL OF CHEMICAL PHYSICS
    12. Colonna, F; Savin, A
      Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory

      JOURNAL OF CHEMICAL PHYSICS
    13. Valderrama, E; Ludena, EV; Hinze, J
      Assessment of dynamical and nondynamical correlation energy components forthe beryllium-atom isoelectronic sequence

      JOURNAL OF CHEMICAL PHYSICS
    14. Tsuneda, T; Suzumura, T; Hirao, K
      A new one-parameter progressive Colle-Salvetti-type correlation functional

      JOURNAL OF CHEMICAL PHYSICS
    15. Ziesche, P; Smith, VH; Ho, M; Rudin, SP; Gersdorf, P; Taut, M
      The He isoelectronic series and the Hooke's law model: Correlation measures and modifications of Collins' conjecture

      JOURNAL OF CHEMICAL PHYSICS
    16. Sergeev, AV; Kais, S
      Critical nuclear charges for N-electron atoms

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    17. Cioslowski, J; Lopez-Boada, R
      The electron-electron repulsion energy as a functional of the Hartree-Fockone-electron density matrix

      CHEMICAL PHYSICS LETTERS
    18. Kristyan, S; Csonka, GI
      New development in RECEP (rapid estimation of correlation energy from partial charges) method

      CHEMICAL PHYSICS LETTERS
    19. IVANOV S; LEVY M
      CONNECTIONS BETWEEN HIGH-DENSITY SCALING LIMITS OF DFT CORRELATION ENERGIES AND 2ND-ORDER Z(-1) QUANTUM-CHEMISTRY CORRELATION-ENERGY

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    20. SCHIPPER PRT; GRITSENKO OV; BAERENDS EJ
      KOHN-SHAM POTENTIALS AND EXCHANGE AND CORRELATION-ENERGY DENSITIES FROM ONE-ELECTRON AND 2-ELECTRON DENSITY-MATRICES FOR LI-2, N-2, AND F-2

      Physical review. A
    21. STAROVEROV VN; LANGFELDER P; ROTHSTEIN SM
      MONTE-CARLO STUDY OF CORE-VALENCE SEPARATION SCHEMES

      The Journal of chemical physics
    22. WILSON LC; STANISLAV I
      A NEW WIGNER-LIKE CORRELATION-ENERGY FUNCTIONAL FROM COORDINATE SCALING REQUIREMENTS

      International journal of quantum chemistry
    23. DAVIDSON ER
      HOW ROBUST IS PRESENT-DAY DFT

      International journal of quantum chemistry
    24. CLEMENTI E; CORONGIU G
      MOLECULAR CORRELATION-ENERGY WITH THE HF-CC METHOD

      Chemical physics letters
    25. KOGA T; AOKI H; DELAVEGA JMG; TATEWAKI H
      ATOMIC IONIZATION-POTENTIALS AND ELECTRON-AFFINITIES WITH RELATIVISTIC AND MASS CORRECTIONS

      Theoretical chemistry accounts
    26. MARTELL JM; GODDARD JD; ERIKSSON LA
      ASSESSMENT OF BASIS-SET AND FUNCTIONAL-DEPENDENCIES IN DENSITY-FUNCTIONAL THEORY - STUDIES OF ATOMIZATION AND REACTION ENERGIES

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    27. GOEDECKER S; UMRIGAR CJ
      CRITICAL-ASSESSMENT OF THE SELF-INTERACTION-CORRECTED LOCAL-DENSITY-FUNCTIONAL METHOD AND ITS ALGORITHMIC IMPLEMENTATION

      Physical review. A
    28. KRISTYAN S
      IMMEDIATE ESTIMATION OF CORRELATION-ENERGY FOR MOLECULAR-SYSTEMS FROMTHE PARTIAL CHARGES ON ATOMS IN THE MOLECULE

      Chemical physics
    29. MULLER H; KUTZELNIGG W; NOGA J
      A CCSD(T)-R12 STUDY OF THE 10-ELECTRON SYSTEMS NE, F-, HF, H2O, NH3, NH4+ AND CH4

      Molecular physics
    30. HUANG CJ; UMRIGAR CJ; NIGHTINGALE MP
      ACCURACY OF ELECTRONIC WAVE-FUNCTIONS IN QUANTUM MONTE-CARLO - THE EFFECT OF HIGH-ORDER CORRELATIONS

      The Journal of chemical physics
    31. GRITSENKO OV; SCHIPPER PRT; BAERENDS EJ
      EXCHANGE AND CORRELATION-ENERGY IN DENSITY-FUNCTIONAL THEORY - COMPARISON OF ACCURATE DENSITY-FUNCTIONAL THEORY QUANTITIES WITH TRADITIONALHARTREE-FOCK BASED ONES AND GENERALIZED GRADIENT APPROXIMATIONS FOR THE MOLECULES LI-2, N-2, F-2

      The Journal of chemical physics
    32. GRABO T; GROSS EKU
      THE OPTIMIZED EFFECTIVE POTENTIAL METHOD OF DENSITY-FUNCTIONAL THEORY- APPLICATIONS TO ATOMIC AND MOLECULAR-SYSTEMS

      International journal of quantum chemistry
    33. CLEMENTI E; CORONGIU G
      NOTE ON THE ATOMIC CORRELATION-ENERGY

      International journal of quantum chemistry
    34. MOSCARDO F; PEREZJIMENEZ AJ
      NEW FUNCTIONALS FOR CORRELATION-ENERGY DEDUCED IN THE FRAMEWORK OF THE CORRELATION FACTOR APPROACH

      International journal of quantum chemistry
    35. FLORES JR
      ON THE ACCURACY OF 2ND-ORDER MOLLER-PLESSET CORRELATION ENERGIES

      Chemical physics letters
    36. FILIPPI C; UMRIGAR CJ
      MULTICONFIGURATION WAVE-FUNCTIONS FOR QUANTUM MONTE-CARLO CALCULATIONS OF FIRST-ROW DIATOMIC-MOLECULES

      The Journal of chemical physics
    37. PISANI L; DEWINDT L; CLEMENTI E
      COMPUTATION OF LARGE MOLECULES - COMMENT

      International journal of quantum chemistry
    38. CLEMENTI E; CORONGIU G
      FROM ATOMS TO LARGE CHEMICAL-SYSTEMS WITH COMPUTATIONAL CHEMISTRY - SYNTHESIS ON THEORETICAL METHODS AND COMPUTATIONAL TECHNIQUES

      Revue de l'Institut francais du petrole
    39. KRISTYAN S
      NOTE ON THE CHOICE OF BASIS-SET IN DENSITY-FUNCTIONAL THEORY CALCULATIONS FOR ELECTRONIC-STRUCTURES OF MOLECULES (TEST ON THE ATOMS FROM THE FIRST 3 ROWS OF THE PERIODIC-TABLE LESS-THAN-OR-EQUAL-TO-Z-LESS-THAN-OR-EQUAL-TO-18), WATER, AMMONIA AND PYRROLE) (VOL 247, PG 101, 1995)

      Chemical physics letters
    40. ENGEL E; KELLER S; BONETTI AF; MULLER H; DREIZLER RM
      LOCAL AND NONLOCAL RELATIVISTIC EXCHANGE-CORRELATION ENERGY FUNCTIONALS - COMPARISON TO RELATIVISTIC OPTIMIZED-POTENTIAL-MODEL RESULTS

      Physical review. A
    41. WANG JH; SMITH VH
      1 Z EXPANSIONS FOR ISOELECTRONIC SYSTEMS FROM HE THROUGH AR/

      Physical review. A
    42. GORLING A; ERNZERHOF M
      ENERGY DIFFERENCES BETWEEN KOHN-SHAM AND HARTREE-FOCK WAVE-FUNCTIONS YIELDING THE SAME ELECTRON-DENSITY

      Physical review. A
    43. WANG JH; ESQUIVEL RO; SMITH VH
      ACCURATE ELASTIC AND INELASTIC-SCATTERING FACTORS FROM HE TO NE USINGCORRELATED WAVE-FUNCTIONS

      Physical review. A
    44. BLEIL R; FALIKS A; MILETIC M; KAIS S
      CHARGE RENORMALIZATION AT THE LARGE-D LIMIT FOR DIATOMIC-MOLECULES

      The Journal of chemical physics
    45. KAIS S; BLEIL R
      CHARGE RENORMALIZATION AT THE LARGE-D LIMIT FOR N-ELECTRON ATOMS AND WEAKLY-BOUND SYSTEMS

      The Journal of chemical physics
    46. BLEIL R; KAIS S
      CHARGE RENORMALIZATION AT THE LARGE-D LIMIT FOR ATOMS AND MOLECULES

      International journal of quantum chemistry
    47. KRISTYAN S
      NOTE ON THE CHOICE OF BASIS-SET IN DENSITY-FUNCTIONAL THEORY CALCULATIONS FOR ELECTRONIC-STRUCTURES OF MOLECULES (TEST ON THE ATOMS FROM THE FIRST 3 ROWS OF THE PERIODIC-TABLE LESS-THAN-OR-EQUAL-TO-Z-LESS-THAN-OR-EQUAL-TO-18), WATER, AMMONIA AND PYRROLE)

      Chemical physics letters


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 22/04/18 alle ore 20:27:07