nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
Ab initio investigation of structures and properties of mixed silicon-potassium Si_{n}K_{p} and Si_{n}K_{p}^{+} (n ⩽6, p≤ 2) clusters
|
Rabilloud, F. |
|
2008 |
|
3-4 |
p. 273-286 |
artikel |
2 |
Ab initio investigation on the nonlinear optical properties of silicon clusters Si_{n} (n=3–8)
|
Champagne, Benoît |
|
2008 |
|
3-4 |
p. 297-304 |
artikel |
3 |
Ab Initio Study of the Dipole Hyperpolarizabilities of Uracil
|
Soscún, Humberto |
|
2014 |
|
3-4 |
p. 423-430 |
artikel |
4 |
Accurate calculations of ground and excited states by the MR-AQCC method. Prototype application to the proton transfer in 7-azaindol
|
Szalay, Péter G. |
|
2014 |
|
3-4 |
p. 457-467 |
artikel |
5 |
Additional experimental confirmations of Santilli's IsoRedShift and the consequential expected absence of the universe expansion
|
Ahmar, H. |
|
2013 |
|
3-4 |
p. 321-357 |
artikel |
6 |
Additional experimental confirmations of Santilli's IsoRedShift and the consequential expected absence of the universe expansion
|
Ahmar, H. |
|
2013 |
|
3-4 |
p. 321-357 |
artikel |
7 |
An efficient twelfth-order iterative method for finding all the solutions of nonlinear equations
|
Soleymani, F. |
|
2013 |
|
3-4 |
p. 309-320 |
artikel |
8 |
A novel extension of the SB-FFT: Sub-segment inverse fast Fourier transform (SS-IFFT) with different applications
|
Hossen, Abdulnasir |
|
2013 |
|
3-4 |
p. 361-375 |
artikel |
9 |
Applications of Density Functional Theory in the Study of Organometallic Reactivity Problems
|
Bottoni, Andrea |
|
2014 |
|
3-4 |
p. 319-333 |
artikel |
10 |
A prototype of a Problem Solving Environment for an a priori Molecular Simulator on the Grid
|
Gervasi, Osvaldo |
|
2014 |
|
3-4 |
p. 377-383 |
artikel |
11 |
A QC collaboratory: A Grid-based Meta-System for program sharing and integration
|
Rossi, Elda |
|
2014 |
|
3-4 |
p. 417-422 |
artikel |
12 |
Calculated versus measured cross sections: the Li + HF reaction
|
Piermarini, Valentina |
|
2014 |
|
3-4 |
p. 361-367 |
artikel |
13 |
Calculation of the Resonance Raman Intensities of Nickel bis-Dimethylglyoxime by means of Density Functional Theory and the Transform Theory
|
Mroginski, Maria-Andrea |
|
2014 |
|
3-4 |
p. 405-410 |
artikel |
14 |
Computational approach to the reaction dynamics associated with the formation and crystallization of hydrogenated silicon clusters
|
Dolgonos, Grygoriy |
|
2008 |
|
3-4 |
p. 305-317 |
artikel |
15 |
Computation of models for prediction of blood brain barrier permeability using molecular descriptors
|
Sharma, Vikas |
|
2013 |
|
3-4 |
p. 379-392 |
artikel |
16 |
Computation of models for prediction of blood brain barrier permeability using molecular descriptors
|
Sharma, Vikas |
|
2013 |
|
3-4 |
p. 379-392 |
artikel |
17 |
Determining Interactions between Adsorbates on Transition Metals
|
Jansen, A.P.J. |
|
2014 |
|
3-4 |
p. 351-359 |
artikel |
18 |
Editorial
|
Sirnos, T.E. |
|
2014 |
|
3-4 |
p. i |
artikel |
19 |
Electric polarizabilities of the C_xSi_{4-x} (0 ⩽ x ⩽ 4) clusters. A conventional and time-dependent density functional theory study
|
Xenides, Demetrios |
|
2008 |
|
3-4 |
p. 287-296 |
artikel |
20 |
Even-tempered Basis Sets in 4-component Quantum Chemical Calculations
|
Fægri, Knut |
|
2014 |
|
3-4 |
p. 335-341 |
artikel |
21 |
Exploring the lowest-energy structures of group IV tetra-aurides: XAu_{4} (X=C, Si, Ge, Sn)
|
Pal, Rhitankar |
|
2008 |
|
3-4 |
p. 185-193 |
artikel |
22 |
Extrapolation of intermolecular interaction energies in weakly bound Van der Waals complexes
|
Bichoutskaia, Elena |
|
2014 |
|
3-4 |
p. 391-397 |
artikel |
23 |
Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems
|
Scalmani, G. |
|
2014 |
|
3-4 |
p. 469-474 |
artikel |
24 |
Foreword
|
Riganelli, Antonio |
|
2014 |
|
3-4 |
p. ii |
artikel |
25 |
Gene Assembly in Ciliates – a beautiful sample of Natural Computing
|
Rozenberg, G. |
|
2014 |
|
3-4 |
p. 343-349 |
artikel |
26 |
Localized orbitals in a Multi-Reference context
|
Angeli, Celestino |
|
2014 |
|
3-4 |
p. 385-389 |
artikel |
27 |
Modeling gas diffusion and gas storage in amorphous aggregates of large polyconjugated molecules
|
Negri, Fabrizia |
|
2014 |
|
3-4 |
p. 441-449 |
artikel |
28 |
Modelling of the isotopic exchange reaction of lithium ion complexed by crown-ethers in vacuum and in ethanol
|
Millot, C. |
|
2014 |
|
3-4 |
p. 451-456 |
artikel |
29 |
Monte Carlo geometry optimization of Si_n (n ⩽ 71) clusters
|
Dugan, Nazım |
|
2008 |
|
3-4 |
p. 233-240 |
artikel |
30 |
On diagonal N-representablity problem II: Sufficient conditions
|
Mestechkin, M.M. |
|
2013 |
|
3-4 |
p. 395-416 |
artikel |
31 |
Physical Principles of Constructing Hybrid QM/MM Methods
|
Tchougréeff, Andrei L. |
|
2014 |
|
3-4 |
p. 309-314 |
artikel |
32 |
Prediction of structures and related properties of silicon clusters
|
Ferraro, Marta B. |
|
2008 |
|
3-4 |
p. 195-217 |
artikel |
33 |
Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions
|
Van Speybroeck, V. |
|
2014 |
|
3-4 |
p. 315-318 |
artikel |
34 |
Retinal chromophore photoinduced molecular motion and reactivity: isolated conditions and counterion effects
|
Garavelli, Marco |
|
2014 |
|
3-4 |
p. 431-439 |
artikel |
35 |
Role of surface passivation and doping in silicon nanocrystals
|
Magri, R. |
|
2008 |
|
3-4 |
p. 219-232 |
artikel |
36 |
Silicon clusters: Problems, challenges and perspectives
|
Maroulis, George |
|
2008 |
|
3-4 |
p. 183 |
artikel |
37 |
Structure and relative stability of Si_{n}, Si_{n}^{-}, and doped Si_{n}M clusters (M =Sc^{-}, Ti, V^{+}) in the range n=14–18
|
Torres, M.B. |
|
2008 |
|
3-4 |
p. 241-256 |
artikel |
38 |
The crucial role of agostic interactions in the binding of Cu+ to alkanes, silanes and germanes in the gas phase
|
Corral, Inés |
|
2014 |
|
3-4 |
p. 411-416 |
artikel |
39 |
The full story of the Si_{6} magic cluster
|
Zdetsis, Aristides D. |
|
2008 |
|
3-4 |
p. 257-272 |
artikel |
40 |
Theoretical study of pure (Si_{n}) and doped silicon (AlSi_{n-1} and PSi_{n-1}) clusters (n=2–13) using ab initio molecular orbital theory
|
Nigam, Sandeep |
|
2008 |
|
3-4 |
p. 319-335 |
artikel |
41 |
The Shapes of Gas-Phase MetCars
|
Gueorguiev, G.K. |
|
2014 |
|
3-4 |
p. 399-403 |
artikel |
42 |
UNICORE – An Uniform Platform for Chemistry on the Grid
|
Pytliński, Jaroslaw |
|
2014 |
|
3-4 |
p. 369-375 |
artikel |