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ORCIDJournal of Computational Methods in Science and Engineering, Volume 7
Volume 7, Number 1, 2007
- Nikolaos Orfanoudakis, A. Hatziapostolou, K. Krallis, K. Sardi, Nikolaos W. Vlachakis, St. A. Mavromatis, V. D. Tsoukalas:
Experimental and numerical investigations in the near-burner region of a versatile multi-fuel burner. 3-19 - Marco A. Núñez, Ciro Flores, Lorenzo Héctor Juárez:
Interpolation of hydrodynamic velocity data with the continuity equation. 21-42 - Keren-Or. Shohat-Zaidenraise, Armin Shmilovici, Irad E. Ben-Gal:
Gene-finding with the VOM model. 45-54 - Bijaya Kumar Sahoo, Bhanu Pratap Das, Rajat K. Chaudhuri, Debashis Mukherjee:
A coupled-cluster approach to polarizabilities: Computational aspects. 57-74 - Athanassios Chrissanthopoulos, Evangelos Dalas:
Semiempirical molecular orbital study of glycine solvation and of binding calcium carbonate on glycine polypeptides. 75-84
Volume 7, Number 2, 2007
- Iannis E. Adamopoulos
, Konstantinos Pataridis:
A novel computational method to quantify and analyse osteoclastic bone resorption. 87-91 - George Lepouras:
Applying clustering algorithms to web-based adaptive virtual environments. 93-103 - Evagelia D. Farsirotou, Vassilios D. Dermissis, Johannes V. Soulis:
Test case for bed morphology computations. 105-131 - Kestutis Aidas, Kurt V. Mikkelsen, Jacob Kongsted:
Modelling spectroscopic properties of large molecular systems. The combined Density Functional Theory/Molecular Mechanics approach. 135-158 - J. Binoy, A. Amal Raj, R. Reghunathan, I. Hubert Joe, V. S. Jayakumar:
Vibrational spectral analysis of 2, 6 Bis (p-methoxy benzylidene) cyclohexanone using density functional theory. 159-173 - Bruno Linder:
On dipole moments of overlapping atoms. Application to H in 1 s, 2 s, and 2po states. 175-181
Volume 7, Numbers 3-4, 2007
- George Maroulis, Aristides D. Zdetsis:
Silicon clusters: Problems, challenges and perspectives. 183 - Rhitankar Pal, Satya Bulusu, X. C. Zeng:
Exploring the lowest-energy structures of group IV tetra-aurides: XAu4 (X=C, Si, Ge, Sn). 185-193 - Marta B. Ferraro:
Prediction of structures and related properties of silicon clusters. 195-217 - Rita Magri, Elena Degoli, Federico Iori, Eleonora Luppi, Olivia Pulci, Stefano Ossicini, Giovanni Cantele, Fabio Trani, Domenico Ninno:
Role of surface passivation and doping in silicon nanocrystals. 219-232 - Nazim Dugan, Sakir Erkoç:
Monte Carlo geometry optimization of Sin (n ≤ 71) clusters. 233-240 - M. Begona Torres, Eva M. Fernández, Luis C. Balbás:
Structure and relative stability of Sin, Sin-, and doped SinM clusters (M =Sc-, Ti, V+) in the range n=14-18. 241-256 - Aristides D. Zdetsis:
The full story of the Si6 magic cluster. 257-272 - Franck Rabilloud, C. Sporea:
Ab initio investigation of structures and properties of mixed silicon-potassium SinKp and SinKp+ (n ≤ 6, p ≤ 2) clusters. 273-286 - Demetrios Xenides, Christos S. Garoufalis:
Electric polarizabilities of the CxSi4-x (0 ≤ x ≤ 4) clusters. A conventional and time-dependent density functional theory study. 287-296 - Benoît Champagne, Maxime Guillaume, Didier Bégué, Claude Pouchan:
Ab initio investigation on the nonlinear optical properties of silicon clusters Sin (n=3-8). 297-304 - Grygoriy Dolgonos, Ning Ning, Holger Vach:
Computational approach to the reaction dynamics associated with the formation and crystallization of hydrogenated silicon clusters. 305-317 - Sandeep Nigam, S. K. Kulshreshtha, Chiranjib Majumder:
Theoretical study of pure (Sin) and doped silicon (AlSin-1 and PSin-1) clusters (n=2-13) using ab initio molecular orbital theory. 319-335
Volume 7, Numbers 5-6, 2007
- George Maroulis, Patrizia Calaminici:
The challenge of alkali metal clusters from the atomic to the nanoscale. Structure, properties and reactivity. 337-338 - Andrés Aguado, José M. López:
Melting transition in rotating sodium clusters. 339-353 - José Ignacio Martínez-Ruiz, A. Castro, J. A. Alonso:
Density functional study of the structural and electronic properties of aluminium-lithium clusters. 355-372 - Arup Banerjee, Manoj K. Harbola:
Comparison of van der Waals coefficient C6 of sodium clusters obtained via spherical jellium background model and all-electron ab initio method. 373-381 - Patrizia Calaminici, Victor Daniel Dominguez-Soria, Gerald Geudtner, Andreas M. Köster:
Molecular graphs of Lin clusters (n=2-6) from the density and the molecular electrostatic potential. 383-394 - Snehadrinarayan Khatua, Debesh Ranjan Roy, Manish Bhattacharjee, Pratim Kumar Chattaraj:
Aromaticity in alkali metal clusters: Role of the metalloligand and the size of the metal ion. 395-408 - Nazim Dugan, Sakir Erkoç:
Structural properties of lithium clusters: A Monte Carlo application. 409-416 - Peneé A. Clayborne, Naiche O. Jones, Arthur C. Reber, J. Ulises Reveles, Meichun Qian, Shiv N. Khanna:
Superatoms and their assemblies based on alkali and super-alkali motifs. 417-430 - Demetrios Xenides, George Maroulis:
Static electric polarizability and hyperpolarizability of sodium clusters: The case of the sodium tetramer. 431-442 - Takehito Nakano, Yasuo Nozue:
Orbital degeneracy and magnetic properties of potassium clusters incorporated into nanoporous crystals of zeolite A. 443-462 - Fedor Y. Naumkin:
Doping-induced structure and property variations in alkali-cluster halides: Li13F & Li13F2. 463-474 - Auayporn Jiemchooroj, Bo E. Sernelius, Patrick Norman:
Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for alkali metal clusters and C60. 475-488 - P. J. Mohan, Ayan Datta, Swapan K. Pati:
Structure and bonding in M-X-M systems (M=Li, Na and K; X=O, S): Effects of charge-transfer. 489-494 - Rajendra R. Zope, Tunna Baruah, Mark R. Pederson:
Polarizabilities of intermediate sized lithium clusters from density-functional theory. 495-505 - Gregorio Guzmán-Ramírez, Agustín Segovia-Ríos, Jorge Sierra-Arellano, Juvencio Robles:
NaN+ (N ≤12) clusters fragmentation channels: A conceptual DFT approach. 507-519 - Eugeniya Iskrenova-Tchoukova, Marianna S. Safronova, U. I. Safronova:
High-precision study of Cs polarizabilities. 521-540 - Zdenek Slanina, Filip Uhlík, Shyi-Long Lee, Ludwik Adamowicz, Shigeru Nagase:
Alkali-metal clusters encapsulated into fullerenes: Computations on Lix@C60. 541-547
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