| no |
title |
author |
magazine |
year |
volume |
issue |
page(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
|
article
|
| 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
|
article
|
| 3 |
Ab Initio Study of the Dipole Hyperpolarizabilities of Uracil
|
Soscún, Humberto
|
|
2014
|
|
3-4 |
p. 423-430
|
article
|
| 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
|
article
|
| 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
|
article
|
| 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
|
article
|
| 7 |
An efficient twelfth-order iterative method for finding all the solutions of nonlinear equations
|
Soleymani, F.
|
|
2013
|
|
3-4 |
p. 309-320
|
article
|
| 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
|
article
|
| 9 |
Applications of Density Functional Theory in the Study of Organometallic Reactivity Problems
|
Bottoni, Andrea
|
|
2014
|
|
3-4 |
p. 319-333
|
article
|
| 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
|
article
|
| 11 |
A QC collaboratory: A Grid-based Meta-System for program sharing and integration
|
Rossi, Elda
|
|
2014
|
|
3-4 |
p. 417-422
|
article
|
| 12 |
Calculated versus measured cross sections: the Li + HF reaction
|
Piermarini, Valentina
|
|
2014
|
|
3-4 |
p. 361-367
|
article
|
| 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
|
article
|
| 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
|
article
|
| 15 |
Computation of models for prediction of blood brain barrier permeability using molecular descriptors
|
Sharma, Vikas
|
|
2013
|
|
3-4 |
p. 379-392
|
article
|
| 16 |
Computation of models for prediction of blood brain barrier permeability using molecular descriptors
|
Sharma, Vikas
|
|
2013
|
|
3-4 |
p. 379-392
|
article
|
| 17 |
Determining Interactions between Adsorbates on Transition Metals
|
Jansen, A.P.J.
|
|
2014
|
|
3-4 |
p. 351-359
|
article
|
| 18 |
Editorial
|
Sirnos, T.E.
|
|
2014
|
|
3-4 |
p. i
|
article
|
| 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
|
article
|
| 20 |
Even-tempered Basis Sets in 4-component Quantum Chemical Calculations
|
Fægri, Knut
|
|
2014
|
|
3-4 |
p. 335-341
|
article
|
| 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
|
article
|
| 22 |
Extrapolation of intermolecular interaction energies in weakly bound Van der Waals complexes
|
Bichoutskaia, Elena
|
|
2014
|
|
3-4 |
p. 391-397
|
article
|
| 23 |
Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems
|
Scalmani, G.
|
|
2014
|
|
3-4 |
p. 469-474
|
article
|
| 24 |
Foreword
|
Riganelli, Antonio
|
|
2014
|
|
3-4 |
p. ii
|
article
|
| 25 |
Gene Assembly in Ciliates – a beautiful sample of Natural Computing
|
Rozenberg, G.
|
|
2014
|
|
3-4 |
p. 343-349
|
article
|
| 26 |
Localized orbitals in a Multi-Reference context
|
Angeli, Celestino
|
|
2014
|
|
3-4 |
p. 385-389
|
article
|
| 27 |
Modeling gas diffusion and gas storage in amorphous aggregates of large polyconjugated molecules
|
Negri, Fabrizia
|
|
2014
|
|
3-4 |
p. 441-449
|
article
|
| 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
|
article
|
| 29 |
Monte Carlo geometry optimization of Si_n (n ⩽ 71) clusters
|
Dugan, Nazım
|
|
2008
|
|
3-4 |
p. 233-240
|
article
|
| 30 |
On diagonal N-representablity problem II: Sufficient conditions
|
Mestechkin, M.M.
|
|
2013
|
|
3-4 |
p. 395-416
|
article
|
| 31 |
Physical Principles of Constructing Hybrid QM/MM Methods
|
Tchougréeff, Andrei L.
|
|
2014
|
|
3-4 |
p. 309-314
|
article
|
| 32 |
Prediction of structures and related properties of silicon clusters
|
Ferraro, Marta B.
|
|
2008
|
|
3-4 |
p. 195-217
|
article
|
| 33 |
Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions
|
Van Speybroeck, V.
|
|
2014
|
|
3-4 |
p. 315-318
|
article
|
| 34 |
Retinal chromophore photoinduced molecular motion and reactivity: isolated conditions and counterion effects
|
Garavelli, Marco
|
|
2014
|
|
3-4 |
p. 431-439
|
article
|
| 35 |
Role of surface passivation and doping in silicon nanocrystals
|
Magri, R.
|
|
2008
|
|
3-4 |
p. 219-232
|
article
|
| 36 |
Silicon clusters: Problems, challenges and perspectives
|
Maroulis, George
|
|
2008
|
|
3-4 |
p. 183
|
article
|
| 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
|
article
|
| 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
|
article
|
| 39 |
The full story of the Si_{6} magic cluster
|
Zdetsis, Aristides D.
|
|
2008
|
|
3-4 |
p. 257-272
|
article
|
| 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
|
article
|
| 41 |
The Shapes of Gas-Phase MetCars
|
Gueorguiev, G.K.
|
|
2014
|
|
3-4 |
p. 399-403
|
article
|
| 42 |
UNICORE – An Uniform Platform for Chemistry on the Grid
|
Pytliński, Jaroslaw
|
|
2014
|
|
3-4 |
p. 369-375
|
article
|
Journal description