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Results: 1-25 | 26-26
Results: 1-25/26
CHARGE SENSITIVITY BOND-ORDER ANALYSIS OF REACTIVITY TRENDS IN ALLYL-[MOO3] CHEMISORPTION SYSTEMS - A COMPARISON BETWEEN (010)SURFACES AND (100)SURFACES
Authors: NALEWAJSKI RF MICHALAK A
Citation: Rf. Nalewajski et A. Michalak, CHARGE SENSITIVITY BOND-ORDER ANALYSIS OF REACTIVITY TRENDS IN ALLYL-[MOO3] CHEMISORPTION SYSTEMS - A COMPARISON BETWEEN (010)SURFACES AND (100)SURFACES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(3), 1998, pp. 636-640
ON THE CHEMICAL POTENTIAL ELECTRONEGATIVITY EQUALIZATION IN DENSITY-FUNCTIONAL THEORY/
Authors: NALEWAJSKI RF
Citation: Rf. Nalewajski, ON THE CHEMICAL POTENTIAL ELECTRONEGATIVITY EQUALIZATION IN DENSITY-FUNCTIONAL THEORY/, Polish Journal of Chemistry, 72(7), 1998, pp. 1763-1778
EXPLORING BONDING PATTERNS OF MOLECULAR-SYSTEMS USING QUANTUM-MECHANICAL BOND MULTIPLICITIES
Authors: MROZEK J NALEWAJSKI RF MICHALAK A
Citation: J. Mrozek et al., EXPLORING BONDING PATTERNS OF MOLECULAR-SYSTEMS USING QUANTUM-MECHANICAL BOND MULTIPLICITIES, Polish Journal of Chemistry, 72(7), 1998, pp. 1779-1791
KOHN-SHAM DESCRIPTION OF EQUILIBRIA AND CHARGE-TRANSFER IN REACTIVE SYSTEMS
Authors: NALEWAJSKI RF
Citation: Rf. Nalewajski, KOHN-SHAM DESCRIPTION OF EQUILIBRIA AND CHARGE-TRANSFER IN REACTIVE SYSTEMS, International journal of quantum chemistry, 69(4), 1998, pp. 591-605
2-ELECTRON VALENCE INDEXES FROM THE KOHN-SHAM ORBITALS
Authors: NALEWAJSKI RF MROZEK J MICHALAK A
Citation: Rf. Nalewajski et al., 2-ELECTRON VALENCE INDEXES FROM THE KOHN-SHAM ORBITALS, International journal of quantum chemistry, 61(3), 1997, pp. 589-601
CHARGE RESPONSE CRITERIA OF CHEMICAL-REACTIVITY - FUKUI FUNCTION INDEXES AND POPULATIONAL REFERENCE FRAMES REFLECTING THE INTERREACTANT CHARGE COUPLING
Authors: NALEWAJSKI RF
Citation: Rf. Nalewajski, CHARGE RESPONSE CRITERIA OF CHEMICAL-REACTIVITY - FUKUI FUNCTION INDEXES AND POPULATIONAL REFERENCE FRAMES REFLECTING THE INTERREACTANT CHARGE COUPLING, International journal of quantum chemistry, 61(2), 1997, pp. 181-196
CHARGE RESPONSE STUDY OF THE TOLUENE-[V2O5] CHEMISORPTION CLUSTERS - 2 REACTANT APPROACH
Authors: NALEWAJSKI RF KORCHOWIEC J
Citation: Rf. Nalewajski et J. Korchowiec, CHARGE RESPONSE STUDY OF THE TOLUENE-[V2O5] CHEMISORPTION CLUSTERS - 2 REACTANT APPROACH, Journal of molecular catalysis. A, Chemical, 112(2), 1996, pp. 167-194
CHARGE SENSITIVITY AND BOND-ORDER ANALYSIS OF REACTIVITY TRENDS IN ALLYL-[MOO3] CHEMISORPTION SYSTEMS - 2-REACTANT APPROACH
Authors: NALEWAJSKI RF MICHALAK A
Citation: Rf. Nalewajski et A. Michalak, CHARGE SENSITIVITY AND BOND-ORDER ANALYSIS OF REACTIVITY TRENDS IN ALLYL-[MOO3] CHEMISORPTION SYSTEMS - 2-REACTANT APPROACH, Journal of physical chemistry, 100(51), 1996, pp. 20076-20088
HARTREE-FOCK DIFFERENCE APPROACH TO CHEMICAL VALENCE - 3-ELECTRON INDEXES IN UHF APPROXIMATION
Authors: NALEWAJSKI RF MROZEK J
Citation: Rf. Nalewajski et J. Mrozek, HARTREE-FOCK DIFFERENCE APPROACH TO CHEMICAL VALENCE - 3-ELECTRON INDEXES IN UHF APPROXIMATION, International journal of quantum chemistry, 57(3), 1996, pp. 377-389
QUANTUM-CHEMICAL VALENCE INDEXES FROM THE ONE-DETERMINANTAL DIFFERENCE APPROACH
Authors: NALEWAJSKI RF MROZEK J MAZUR G
Citation: Rf. Nalewajski et al., QUANTUM-CHEMICAL VALENCE INDEXES FROM THE ONE-DETERMINANTAL DIFFERENCE APPROACH, Canadian journal of chemistry, 74(6), 1996, pp. 1121-1130
USE OF CHARGE SENSITIVITY ANALYSIS IN TESTING ADEQUACY OF CLUSTER REPRESENTATIONS OF CATALYTIC ACTIVE-SITES
Authors: NALEWAJSKI RF KORCHOWIEC J
Citation: Rf. Nalewajski et J. Korchowiec, USE OF CHARGE SENSITIVITY ANALYSIS IN TESTING ADEQUACY OF CLUSTER REPRESENTATIONS OF CATALYTIC ACTIVE-SITES, Computers & chemistry, 19(3), 1995, pp. 217-230
MAPPING BETWEEN ELECTRON POPULATION AND VIBRATIONAL NORMAL-MODES WITHIN THE CHARGE SENSITIVITY ANALYSIS
Authors: BAEKELANDT BG JANSSENS GOA TOUFAR H MORTIER WJ SCHOONHEYDT RA NALEWAJSKI RF
Citation: Bg. Baekelandt et al., MAPPING BETWEEN ELECTRON POPULATION AND VIBRATIONAL NORMAL-MODES WITHIN THE CHARGE SENSITIVITY ANALYSIS, Journal of physical chemistry, 99(24), 1995, pp. 9784-9794
CHEMICAL-REACTIVITY CONCEPTS IN CHARGE SENSITIVITY ANALYSIS
Authors: NALEWAJSKI RF
Citation: Rf. Nalewajski, CHEMICAL-REACTIVITY CONCEPTS IN CHARGE SENSITIVITY ANALYSIS, International journal of quantum chemistry, 56(5), 1995, pp. 453-476
USE OF CHARGE SENSITIVITY ANALYSIS IN DIAGNOSING CHEMISORPTION CLUSTERS - MINIMUM-ENERGY COORDINATE AND FUKUI FUNCTION STUDY OF MODEL TOLUENE-[V2O5] SYSTEMS
Authors: NALEWAJSKI RF MICHALAK A
Citation: Rf. Nalewajski et A. Michalak, USE OF CHARGE SENSITIVITY ANALYSIS IN DIAGNOSING CHEMISORPTION CLUSTERS - MINIMUM-ENERGY COORDINATE AND FUKUI FUNCTION STUDY OF MODEL TOLUENE-[V2O5] SYSTEMS, International journal of quantum chemistry, 56(5), 1995, pp. 603-613
PROCEEDINGS OF THE SATELLITE SYMPOSIUM ON 30 YEARS OF DENSITY-FUNCTIONAL THEORY - CONCEPTS AND APPLICATIONS (CRACOW, JUNE 13-18, 1994) - INTRODUCTION
Authors: NALEWAJSKI RF
Citation: Rf. Nalewajski, PROCEEDINGS OF THE SATELLITE SYMPOSIUM ON 30 YEARS OF DENSITY-FUNCTIONAL THEORY - CONCEPTS AND APPLICATIONS (CRACOW, JUNE 13-18, 1994) - INTRODUCTION, International journal of quantum chemistry, 56(4), 1995, pp. 197-198
VIRIAL-THEOREM DECOMPOSITION AS A TOOL FOR COMPARING AND IMPROVING POTENTIAL-ENERGY SURFACES - GROUND-STATE LI(3)
Authors: PAIS AACC NALEWAJSKI RF VARANDAS AJC
Citation: Aacc. Pais et al., VIRIAL-THEOREM DECOMPOSITION AS A TOOL FOR COMPARING AND IMPROVING POTENTIAL-ENERGY SURFACES - GROUND-STATE LI(3), Journal of the Chemical Society. Faraday transactions, 90(10), 1994, pp. 1381-1390
INTERMEDIATE HARDNESS DECOUPLING SCHEMES FOR CHEMICAL-REACTIVITY
Authors: NALEWAJSKI RF KORCHOWIEC J MICHALAK A
Citation: Rf. Nalewajski et al., INTERMEDIATE HARDNESS DECOUPLING SCHEMES FOR CHEMICAL-REACTIVITY, Proceedings of the Indian Academy of Sciences. Chemical sciences, 106(2), 1994, pp. 353-378
QUANTUM-MECHANICAL VALENCE STUDY OF A BOND-BREAKING BOND-FORMING PROCESS IN TRIATOMIC SYSTEMS
Authors: NALEWAJSKI RF FORMOSINHO SJ VARANDAS AJC MROZEK J
Citation: Rf. Nalewajski et al., QUANTUM-MECHANICAL VALENCE STUDY OF A BOND-BREAKING BOND-FORMING PROCESS IN TRIATOMIC SYSTEMS, International journal of quantum chemistry, 52(5), 1994, pp. 1153-1176
QUANTUM-MECHANICAL VALENCE STUDY OF A BOND-BREAKING BOND-FORMING PROCESS IN TRIATOMIC SYSTEMS
Authors: NALEWAJSKI RF FORMOSINHO SJ VARANDAS AJC MROZEK J
Citation: Rf. Nalewajski et al., QUANTUM-MECHANICAL VALENCE STUDY OF A BOND-BREAKING BOND-FORMING PROCESS IN TRIATOMIC SYSTEMS, International journal of quantum chemistry, 52(5), 1994, pp. 1153-1176
MODIFIED VALENCE INDEXES FROM THE 2-PARTICLE DENSITY-MATRIX
Authors: NALEWAJSKI RF MROZEK J
Citation: Rf. Nalewajski et J. Mrozek, MODIFIED VALENCE INDEXES FROM THE 2-PARTICLE DENSITY-MATRIX, International journal of quantum chemistry, 51(4), 1994, pp. 187-200
SENSITIVITY ANALYSIS OF CHARGE-TRANSFER SYSTEMS - IN-SITU QUANTITIES,INTERSECTING STATE MODEL AND ITS IMPLICATIONS
Authors: NALEWAJSKI RF
Citation: Rf. Nalewajski, SENSITIVITY ANALYSIS OF CHARGE-TRANSFER SYSTEMS - IN-SITU QUANTITIES,INTERSECTING STATE MODEL AND ITS IMPLICATIONS, International journal of quantum chemistry, 49(5), 1994, pp. 675-703
VIRIAL-THEOREM DECOMPOSITION OF POTENTIAL-ENERGY SURFACES - ANALYSIS OF THE DOUBLE MANY-BODY EXPANSION GROUND-STATE SURFACE OF LI3
Authors: PAIS AACC NALEWAJSKI RF VARANDAS AJC
Citation: Aacc. Pais et al., VIRIAL-THEOREM DECOMPOSITION OF POTENTIAL-ENERGY SURFACES - ANALYSIS OF THE DOUBLE MANY-BODY EXPANSION GROUND-STATE SURFACE OF LI3, Journal of the Chemical Society. Faraday transactions, 89(21), 1993, pp. 3885-3897
QUALITATIVE CHARGE STABILITY AND FUKUI FUNCTION-ANALYSIS OF A MODEL SYSTEM WITH IMPLICATIONS FOR CHEMICAL-REACTIVITY
Authors: NALEWAJSKI RF
Citation: Rf. Nalewajski, QUALITATIVE CHARGE STABILITY AND FUKUI FUNCTION-ANALYSIS OF A MODEL SYSTEM WITH IMPLICATIONS FOR CHEMICAL-REACTIVITY, Journal of molecular catalysis, 82(2-3), 1993, pp. 371-381
CHARGE SENSITIVITY ANALYSIS OF OXIDE CATALYSTS - OXIDATION-STATE DEPENDENCE OF THE NORMAL-MODE DESCRIPTION OF V2O5 SURFACE CLUSTERS
Authors: NALEWAJSKI RF KORCHOWIEC J
Citation: Rf. Nalewajski et J. Korchowiec, CHARGE SENSITIVITY ANALYSIS OF OXIDE CATALYSTS - OXIDATION-STATE DEPENDENCE OF THE NORMAL-MODE DESCRIPTION OF V2O5 SURFACE CLUSTERS, Journal of molecular catalysis, 82(2-3), 1993, pp. 383-405
CHARGE SENSITIVITY ANALYSIS OF OXIDE CATALYSTS - TIO2 (110) AND (100)SURFACE MODEL CLUSTERS AND H2O ADSORPTION
Authors: NALEWAJSKI RF KOSTER AM BREDOW T JUG K
Citation: Rf. Nalewajski et al., CHARGE SENSITIVITY ANALYSIS OF OXIDE CATALYSTS - TIO2 (110) AND (100)SURFACE MODEL CLUSTERS AND H2O ADSORPTION, Journal of molecular catalysis, 82(2-3), 1993, pp. 407-423
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