Charge sensitivity analysis of oxide catalysts: V2O5 clusters and (n-V2O5)H(in2) systems

Journal of Molecular Catalysis ◽

10.1016/0304-5102(92)80197-o ◽

1992 ◽

Vol 77 (2) ◽

pp. 165-180 ◽

Author(s):

R.F. Nalewajski ◽

J. Korchowiec ◽

R. Tokarz ◽

E. Brocławik ◽

M. Witko

Keyword(s):

Sensitivity Analysis ◽

Oxide Catalysts ◽

Charge Sensitivity Analysis

Download Full-text

Charge sensitivity analysis of oxide catalysts: Oxidation-state dependence of the normal-mode description of V2O5 surface clusters

Journal of Molecular Catalysis ◽

10.1016/0304-5102(93)80043-t ◽

1993 ◽

Vol 82 (2-3) ◽

pp. 383-405 ◽

Author(s):

Roman F. Nalewajski ◽

Jacek Korchowiec

Keyword(s):

Sensitivity Analysis ◽

Normal Mode ◽

Oxidation State ◽

State Dependence ◽

Oxide Catalysts ◽

Charge Sensitivity Analysis

Download Full-text

Charge sensitivity analysis of oxide catalysts: TiO2 (110) and (100) surface model clusters and H2O adsorption

Journal of Molecular Catalysis ◽

10.1016/0304-5102(93)80044-u ◽

1993 ◽

Vol 82 (2-3) ◽

pp. 407-423 ◽

Author(s):

R.F. Nalewajski ◽

A.M. Köster ◽

T. Bredow ◽

K. Jug

Keyword(s):

Sensitivity Analysis ◽

Oxide Catalysts ◽

Surface Model ◽

Charge Sensitivity Analysis

Download Full-text

Use of charge sensitivity analysis in testing adequacy of cluster representations of catalytic active sites

Computers & Chemistry ◽

10.1016/0097-8485(94)00047-i ◽

1995 ◽

Vol 19 (3) ◽

pp. 217-230 ◽

Author(s):

Roman F. Nalewajski ◽

Jacek Korchowiec

Keyword(s):

Sensitivity Analysis ◽

Active Sites ◽

Charge Sensitivity Analysis ◽

Catalytic Active Sites

Download Full-text

CONCEPTS AND RELATIONS OF MOLECULAR CHARGE SENSITIVITY ANALYSIS

Charge Sensitivity Approach to Electronic Structure and Chemical Reactivity - Advanced Series in Physical Chemistry ◽

10.1142/9789812831002_0003 ◽

1997 ◽

pp. 51-90

Keyword(s):

Sensitivity Analysis ◽

Molecular Charge ◽

Charge Sensitivity Analysis

Download Full-text

Generalized charge sensitivity analysis

Structural Chemistry ◽

10.1007/s11224-012-0054-7 ◽

2012 ◽

Vol 23 (5) ◽

pp. 1449-1458 ◽

Author(s):

Anna Stachowicz ◽

Jacek Korchowiec

Keyword(s):

Sensitivity Analysis ◽

Charge Sensitivity Analysis

Download Full-text

Coupling relations between molecular electronic and geometrical degrees of freedom in density functional theory and charge sensitivity analysis

Computers & Chemistry ◽

10.1016/s0097-8485(99)00070-4 ◽

2000 ◽

Vol 24 (3-4) ◽

pp. 243-257 ◽

Author(s):

Roman F. Nalewajski

Keyword(s):

Density Functional Theory ◽

Sensitivity Analysis ◽

Density Functional ◽

Degrees Of Freedom ◽

Molecular Electronic ◽

Functional Theory ◽

Charge Sensitivity Analysis

Download Full-text

Orbitally resolved charge sensitivity analysis: Basic concepts and relations

International Journal of Quantum Chemistry ◽

10.1002/qua.560430306 ◽

1992 ◽

Vol 43 (3) ◽

pp. 353-374 ◽

Author(s):

Roman F. Nalewajski ◽

Janusz Mrozek

Keyword(s):

Sensitivity Analysis ◽

Charge Sensitivity Analysis ◽

Download Full-text

Reactivity criteria in charge sensitivity analysis

Topics in Current Chemistry - Density Functional Theory IV ◽

10.1007/3-540-61131-2_2 ◽

1996 ◽

pp. 25-141 ◽

Author(s):

Roman F. Nalewajski ◽

Jacek Korchowiec ◽

Artur Michalak

Keyword(s):

Sensitivity Analysis ◽

Charge Sensitivity Analysis

Download Full-text

Charge Sensitivity Analysis as Diagnostic Tool for Predicting Trends in Chemical Reactivity

NATO ASI Series - Density Functional Theory ◽

10.1007/978-1-4757-9975-0_15 ◽

1995 ◽

pp. 339-389 ◽

Author(s):

Roman F. Nalewajski

Keyword(s):

Sensitivity Analysis ◽

Diagnostic Tool ◽

Chemical Reactivity ◽

Charge Sensitivity Analysis

Download Full-text

Chemical reactivity concepts in charge sensitivity analysis

International Journal of Quantum Chemistry ◽

10.1002/qua.560560505 ◽

1995 ◽

Vol 56 (5) ◽

pp. 453-476 ◽

Author(s):

Roman F. Nalewajski

Keyword(s):

Sensitivity Analysis ◽

Chemical Reactivity ◽

Charge Sensitivity Analysis

Download Full-text