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Results:
1-16
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Results: 16
Authors:
ROGERS DM
MCDOUALL JJW
Citation: Dm. Rogers et Jjw. Mcdouall, AN EFFICIENT STRING-BASED TRUNCATION SCHEME FOR MCSCF CALCULATIONS, Journal of molecular structure. Theochem, 452, 1998, pp. 49-54
Authors:
ROGERS DM
WELLS C
JOSEPH M
BODDINGTON VJ
MCDOUALL JJW
Citation: Dm. Rogers et al., ON THE CHOICE OF ACTIVE SPACE ORBITALS IN MCSCF CALCULATIONS, Journal of molecular structure. Theochem, 434, 1998, pp. 239-245
Authors:
MALCOLM NOJ
MCDOUALL JJW
Citation: Noj. Malcolm et Jjw. Mcdouall, A SIMPLE SCALING FOR COMBINING MULTICONFIGURATIONAL WAVE-FUNCTIONS WITH DENSITY FUNCTIONALS, Chemical physics letters, 282(2), 1998, pp. 121-127
Authors:
MALCOLM NOJ
MCDOUALL JJW
Citation: Noj. Malcolm et Jjw. Mcdouall, COMBINING MULTICONFIGURATIONAL WAVE-FUNCTIONS WITH DENSITY-FUNCTIONALESTIMATES OF DYNAMIC ELECTRON CORRELATION .2. EFFECT OF IMPROVED VALENCE CORRELATION, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(43), 1997, pp. 8119-8122
Authors:
MALCOLM NOJ
MCDOUALL JJW
Citation: Noj. Malcolm et Jjw. Mcdouall, ELECTRONIC-STRUCTURE AND MOLECULAR-DYNAMICS OF NA2LI, Molecular physics, 91(5), 1997, pp. 917-922
Authors:
MALCOLM NOJ
MCDOUALL JJW
Citation: Noj. Malcolm et Jjw. Mcdouall, ASSESSMENT OF THE LANGEVIN DIPOLES SOLVATION MODEL FOR HARTREE-FOCK WAVE-FUNCTIONS, Journal of molecular structure. Theochem, 366(1-2), 1996, pp. 1-9
Authors:
MALCOLM NOJ
MCDOUALL JJW
Citation: Noj. Malcolm et Jjw. Mcdouall, COMBINING MULTICONFIGURATIONAL WAVE-FUNCTIONS WITH DENSITY-FUNCTIONALESTIMATES OF DYNAMIC ELECTRON CORRELATION, Journal of physical chemistry, 100(24), 1996, pp. 10131-10134
Authors:
BACH RD
WINTER JE
MCDOUALL JJW
Citation: Rd. Bach et al., RELATIVE NUCLEOPHILICITY - THE ROLE OF SOLVATION AND THERMODYNAMICS, Journal of the American Chemical Society, 117(33), 1995, pp. 8586-8593
Authors:
CHIU SSL
MCDOUALL JJW
HILLIER IH
Citation: Ssl. Chiu et al., PREDICTION OF WHOLE REACTION PATHS FOR LARGE MOLECULAR-SYSTEMS, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1575-1579
Authors:
SHAIK S
SCHLEYER PV",FRANCL,"WILLIAMS F
HOUK KN",REYNOLDS,MITCHELL,"BORDEN WT
SHAIK S
MICHL J",QUAPP,TRUHLAR,"SCHLEGEL HB
KARPLUS M
MCDOUALL JJW
TOMASI J",VANDUIJNEN,"BUTLER LJ",OLIVUCCI,SIMONS,BALLY,WALSH,"WILSON S
Citation: S. Shaik et al., A SYMPOSIUM ON POTENTIAL-ENERGY SURFACES AND ORGANIC-REACTION PATHS WAS HELD AT THE UNIVERSITY-OF-OXFORD ON THE 15TH, 16TH AND 17TH DECEMBER 1993 - GENERAL DISCUSSION, Journal of the Chemical Society. Faraday transactions, 90(12), 1994, pp. 1605-1616
Authors:
MALCOLM NOJ
MCDOUALL JJW
Citation: Noj. Malcolm et Jjw. Mcdouall, A VARIATIONAL BIORTHOGONAL VALENCE-BOND METHOD, Journal of computational chemistry, 15(12), 1994, pp. 1357-1364
Authors:
MALCOLM NOJ
MCDOUALL JJW
Citation: Noj. Malcolm et Jjw. Mcdouall, VARIATIONAL BIORTHOGONAL VALENCE-BOND DESCRIPTIONS OF 1,3-DIPOLES, Journal of computational chemistry, 15(12), 1994, pp. 1365-1371
Authors:
MALCOLM NOJ
MCDOUALL JJW
Citation: Noj. Malcolm et Jjw. Mcdouall, DYNAMIC ELECTRON CORRELATION - A FRAGMENTS-IN-MOLECULES APPROACH, Journal of physical chemistry, 98(48), 1994, pp. 12579-12583
Authors:
BURTON NA
CHIU SSL
DAVIDSON MM
GREEN DVS
HILLIER IH
MCDOUALL JJW
VINCENT MA
Citation: Na. Burton et al., ROTATION ABOUT THE C-N BOND IN FORMAMIDE - AN AB-INITIO MOLECULAR-ORBITAL STUDY OF STRUCTURE AND ENERGETICS IN THE GAS-PHASE AND IN SOLUTION, Journal of the Chemical Society. Faraday transactions, 89(15), 1993, pp. 2631-2635
Authors:
MCDOUALL JJW
Citation: Jjw. Mcdouall, DYNAMIC CORRELATION FOR BIORTHOGONAL VALENCE-BOND REFERENCE STATES, Theoretica Chimica Acta, 85(5), 1993, pp. 395-404
Authors:
BACH RD
ANDRES JL
SU MD
MCDOUALL JJW
Citation: Rd. Bach et al., THEORETICAL-MODEL FOR ELECTROPHILIC OXYGEN-ATOM INSERTION INTO HYDROCARBONS, Journal of the American Chemical Society, 115(13), 1993, pp. 5768-5775
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1-16
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