| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab Initio Study of Prednisolone, 6α-Fluoroprednisolone, 9α-Fluoroprednisolone, and 6α,9α-Difluoroprednisolone
|
Ming-Ju Huang
|
|
2004
|
15 |
5 |
p. 487-492
6 p.
|
artikel
|
| 2 |
Ab Initio Study of Prednisolone, 6α-Fluoroprednisolone, 9α-Fluoroprednisolone, and 6α,9α-Difluoroprednisolone
|
Huang, Ming-Ju
|
|
2004
|
15 |
5 |
p. 487-492
|
artikel
|
| 3 |
Analysis of First-Order Reactions with Distributed Parameters
|
Krzysztof Janus
|
|
2004
|
15 |
5 |
p. 461-468
8 p.
|
artikel
|
| 4 |
Analysis of First-Order Reactions with Distributed Parameters
|
Janus, Krzysztof
|
|
2004
|
15 |
5 |
p. 461-468
|
artikel
|
| 5 |
A Nonempirical Quantum-Chemical Study and Natural Bond Orbital Analysis of C6H5XCY3 Species (X = SO or SO2, Y = H or F)
|
V. M. Bzhezovsky
|
|
2004
|
15 |
5 |
p. 527-538
12 p.
|
artikel
|
| 6 |
A Nonempirical Quantum-Chemical Study and Natural Bond Orbital Analysis of C6H5XCY3 Species (X = SO or SO2, Y = H or F)
|
Bzhezovsky, V. M.
|
|
2004
|
15 |
5 |
p. 527-538
|
artikel
|
| 7 |
A Note on Nonlinear Parameters in Variational Methods
|
J. Karwowski
|
|
2004
|
15 |
5 |
p. 427-429
3 p.
|
artikel
|
| 8 |
A Note on Nonlinear Parameters in Variational Methods
|
Karwowski, J.
|
|
2004
|
15 |
5 |
p. 427-429
|
artikel
|
| 9 |
Application of the DFT Theory to Study Cobalamin Complexes
|
Dorota Rutkowska-Zbik
|
|
2004
|
15 |
5 |
p. 431-435
5 p.
|
artikel
|
| 10 |
Application of the DFT Theory to Study Cobalamin Complexes
|
Rutkowska-Zbik, Dorota
|
|
2004
|
15 |
5 |
p. 431-435
|
artikel
|
| 11 |
Book Review
|
Magdolna Hargittai
|
|
2004
|
15 |
5 |
p. 543-544
2 p.
|
artikel
|
| 12 |
Book Review
|
Hargittai, Magdolna
|
|
2004
|
15 |
5 |
p. 543-544
|
artikel
|
| 13 |
Communication Theory Approach to the Chemical Bond
|
Roman F. Nalewajski
|
|
2004
|
15 |
5 |
p. 391-403
13 p.
|
artikel
|
| 14 |
Communication Theory Approach to the Chemical Bond
|
Nalewajski, Roman F.
|
|
2004
|
15 |
5 |
p. 391-403
|
artikel
|
| 15 |
Computational Determination of Nitroaromatic Solid Phase Heats of Formation
|
Peter Politzer
|
|
2004
|
15 |
5 |
p. 469-478
10 p.
|
artikel
|
| 16 |
Computational Determination of Nitroaromatic Solid Phase Heats of Formation
|
Politzer, Peter
|
|
2004
|
15 |
5 |
p. 469-478
|
artikel
|
| 17 |
Connected Triple Excitations in the Calculation of the Adiabatic Excitation Energies in the Equation-of-Motion Coupled Cluster Theory
|
Monika Musia
|
|
2004
|
15 |
5 |
p. 421-426
6 p.
|
artikel
|
| 18 |
Connected Triple Excitations in the Calculation of the Adiabatic Excitation Energies in the Equation-of-Motion Coupled Cluster Theory
|
Musiał, Monika
|
|
2004
|
15 |
5 |
p. 421-426
|
artikel
|
| 19 |
Expectation Values in Spin-Averaged DouglasKroll and Infinite-Order Relativistic Methods
|
Dariusz Kedziera
|
|
2004
|
15 |
5 |
p. 369-377
9 p.
|
artikel
|
| 20 |
Expectation Values in Spin-Averaged Douglas–Kroll and Infinite-Order Relativistic Methods
|
Kedziera, Dariusz
|
|
2004
|
15 |
5 |
p. 369-377
|
artikel
|
| 21 |
Henryk Chojnacki, Prof. Dr Hab. {Quantum Chemistry}
|
|
|
2004
|
15 |
5 |
p. 351-352
2 p.
|
artikel
|
| 22 |
Henryk Chojnacki, Prof. Dr Hab. (Quantum Chemistry)
|
|
|
2004
|
15 |
5 |
p. 351-352
|
artikel
|
| 23 |
Interaction of Dihydrogen with Transition Metal {Pd, Ni, Ag, Cu} Clusters
|
Witold M. Bartczak
|
|
2004
|
15 |
5 |
p. 447-459
13 p.
|
artikel
|
| 24 |
Interaction of Dihydrogen with Transition Metal (Pd, Ni, Ag, Cu) Clusters
|
Bartczak, Witold M.
|
|
2004
|
15 |
5 |
p. 447-459
|
artikel
|
| 25 |
MM and QMMM Modeling of Threonyl-tRNA Synthetase Model Testing and Simulations
|
Jolanta Zurek
|
|
2004
|
15 |
5 |
p. 405-414
10 p.
|
artikel
|
| 26 |
MM and QM/MM Modeling of Threonyl-tRNA Synthetase: Model Testing and Simulations
|
Zurek, Jolanta
|
|
2004
|
15 |
5 |
p. 405-414
|
artikel
|
| 27 |
Modeling of Polymerization Behavior of Mixtures of Acrylates and Olefins via Computer Simulation
|
Keri L. Diamond
|
|
2004
|
15 |
5 |
p. 509-516
8 p.
|
artikel
|
| 28 |
Modeling of Polymerization Behavior of Mixtures of Acrylates and Olefins via Computer Simulation
|
Diamond, Keri L.
|
|
2004
|
15 |
5 |
p. 509-516
|
artikel
|
| 29 |
Modelisation of the Electric Field Linear Response of an Infinite Aggregate of All-Trans Hexatriene Chains by Electrostatic Interaction Model
|
Maxime Guillaume
|
|
2004
|
15 |
5 |
p. 385-390
6 p.
|
artikel
|
| 30 |
Modelisation of the Electric Field Linear Response of an Infinite Aggregate of All-Trans Hexatriene Chains by Electrostatic Interaction Model
|
Guillaume, Maxime
|
|
2004
|
15 |
5 |
p. 385-390
|
artikel
|
| 31 |
On the Presumptive Similarity of KohnSham and Brueckner Orbitals
|
J. Wasilewski
|
|
2004
|
15 |
5 |
p. 437-445
9 p.
|
artikel
|
| 32 |
On the Presumptive Similarity of Kohn–Sham and Brueckner Orbitals
|
Wasilewski, J.
|
|
2004
|
15 |
5 |
p. 437-445
|
artikel
|
| 33 |
Paradoxes and Paradigms Aqueous Polynuclear Oxyanions of Sulfur and Homologous Series
|
Maja Ponikvar
|
|
2004
|
15 |
5 |
p. 539-542
4 p.
|
artikel
|
| 34 |
Paradoxes and Paradigms: Aqueous Polynuclear Oxyanions of Sulfur and Homologous Series
|
Ponikvar, Maja
|
|
2004
|
15 |
5 |
p. 539-542
|
artikel
|
| 35 |
Positronic Formaldehydethe Configuration Interaction Study
|
Krzysztof Strasburger
|
|
2004
|
15 |
5 |
p. 415-420
6 p.
|
artikel
|
| 36 |
Positronic Formaldehyde—the Configuration Interaction Study
|
Strasburger, Krzysztof
|
|
2004
|
15 |
5 |
p. 415-420
|
artikel
|
| 37 |
Preface
|
Jerzy Leszczynski
|
|
2004
|
15 |
5 |
p. 349-350
2 p.
|
artikel
|
| 38 |
Preface
|
Leszczynski, Jerzy
|
|
2004
|
15 |
5 |
p. 349-350
|
artikel
|
| 39 |
Reactive Bond-Order Simulations Using Both Spatial and Temporal Approaches to Parallelism
|
Steven J. Stuart
|
|
2004
|
15 |
5 |
p. 479-486
8 p.
|
artikel
|
| 40 |
Reactive Bond-Order Simulations Using Both Spatial and Temporal Approaches to Parallelism
|
Stuart, Steven J.
|
|
2004
|
15 |
5 |
p. 479-486
|
artikel
|
| 41 |
Sarin and Soman Structure and Properties
|
Anna Kaczmarek
|
|
2004
|
15 |
5 |
p. 517-525
9 p.
|
artikel
|
| 42 |
Sarin and Soman: Structure and Properties
|
Kaczmarek, Anna
|
|
2004
|
15 |
5 |
p. 517-525
|
artikel
|
| 43 |
Semiempirical Predictions of Chemical Degradation Reaction Mechanisms of CL-20 as Related to Molecular Structure
|
Mohammad M. Qasim
|
|
2004
|
15 |
5 |
p. 493-499
7 p.
|
artikel
|
| 44 |
Semiempirical Predictions of Chemical Degradation Reaction Mechanisms of CL-20 as Related to Molecular Structure
|
Qasim, Mohammad M.
|
|
2004
|
15 |
5 |
p. 493-499
|
artikel
|
| 45 |
Size-Nonextensive Contributions in Singles-Only CI
|
Robert Zaleny
|
|
2004
|
15 |
5 |
p. 379-384
6 p.
|
artikel
|
| 46 |
Size-Nonextensive Contributions in Singles-Only CI
|
Zaleśny, Robert
|
|
2004
|
15 |
5 |
p. 379-384
|
artikel
|
| 47 |
Solvent and Substitution Influence on the Character of Tautomers Resulting from Proton Transfer Reaction in Some Phenol Derivatives
|
J. Jaski
|
|
2004
|
15 |
5 |
p. 353-361
9 p.
|
artikel
|
| 48 |
Solvent and Substitution Influence on the Character of Tautomers Resulting from Proton Transfer Reaction in Some Phenol Derivatives
|
Jański, J.
|
|
2004
|
15 |
5 |
p. 353-361
|
artikel
|
| 49 |
The Influence of Intermolecular Interactions on Second-Order Susceptibilities of Molecular Crystals Application to the m-Nitroaniline Crystal
|
Bartomiej Skwara
|
|
2004
|
15 |
5 |
p. 363-368
6 p.
|
artikel
|
| 50 |
The Influence of Intermolecular Interactions on Second-Order Susceptibilities of Molecular Crystals: Application to the m-Nitroaniline Crystal
|
Skwara, Bartłomiej
|
|
2004
|
15 |
5 |
p. 363-368
|
artikel
|
| 51 |
Ultrafast Auger Spectroscopy of Quantum Well Excitons in Strong Magnetic Fields
|
T. V. Shahbazyan
|
|
2004
|
15 |
5 |
p. 501-508
8 p.
|
artikel
|
| 52 |
Ultrafast Auger Spectroscopy of Quantum Well Excitons in Strong Magnetic Fields
|
Shahbazyan, T. V.
|
|
2004
|
15 |
5 |
p. 501-508
|
artikel
|
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