@string{abc = {Analytical Biochemistry}}
@string{abc_a = {Anal. Biochem.}}
@string{ac = {Acta Crystallographica}}
@string{ac_a = {Acta Crystallogr.}}
@string{aca = {Acta Crystallographica Section A}}
@string{aca_a = {Acta Crystallogr. A}}
@string{acb = {Acta Crystallographica Section A}}
@string{acb_a = {Acta Crystallogr. A}}
@string{acd = {Acta Crystallographica Section D}}
@string{acd_a = {Acta Crystallogr. D}}
@string{acp = {Advances in Chemical Physics}}
@string{acp_a = {Adv. Chem. Phys.}}
@string{acr = {Accounts of Chemical Research}}
@string{acr_a = {Acc. Chem. Res.}}
@string{adc = {Archives of Disease in Childhood}}
@string{adc_a = {Arch. Dis. Child.}}
@string{adr = {Advances in Drug Research}}
@string{adr_a = {Adv. Drug Res.}}
@string{aj = {Agronomy Journal}}
@string{aj_a = {Agron. J.}}
@string{ajhg = {American Journal of Human Genetics}}
@string{ajhg_a = {Am. J. Hum. Genet.}}
@string{ajmg = {American Journal of Medical Genetics}}
@string{ajmg_a = {Am. J. Med. Genet.}}
@string{ajp = {American Journal of Physics}}
@string{ajp_a = {Am. J. Phys.}}
@string{an = {Archives of Neurology}}
@string{an_a = {Arch. Neurol.}}
@string{angc = {Angewandte Chemie}}
@string{angc_a = {Angew. Chem.}}
@string{angcie = {Angewandte Chemie International Edition}}
@string{angcie_a = {Angew. Chem. Int. Ed.}}
@string{apc = {Advances in Protein Chemistry}}
@string{apc_a = {Adv. Prot. Chem.}}
@string{aqc = {Advances in Quantum Chemistry}}
@string{aqc_a = {Adv. Quantum Chem.}}
@string{arbc = {Annual Reviews in Biochemistry}}
@string{arbc_a = {Annu. Rev. Biochem.}}
@string{arbpbms = {Annual Reviews in Biophysics and Biomolecular Structure}}
@string{arbpbms_a = {Annu. Rev. Biophys. Biomol. Struct.}}
@string{arcc = {Annual Reports in Computational Chemistry}}
@string{arcc_a = {Ann. Rep. Comp. Chem.}}
@string{arma = {Archive for Rational Mechanics and Analysis}}
@string{arma_a = {Arch. Rational Mech. Anal.}}
@string{armb = {Annual Reviews in Microbiology}}
@string{armb_a = {Ann. Rev. Microbiol.}}
@string{armc = {Annual Reports in Medicinal Chemistry}}
@string{armc_a = {Ann. Rep. Med. Chem.}}
@string{arpc = {Annual Reviews in Physical Chemistry}}
@string{arpc_a = {Ann. Rev. Phys. Chem.}}
@string{bc = {Biochemistry}}
@string{bc_a = {Biochemistry}}
@string{bi = {Bioinformatics}}
@string{bi_a = {Bioinformatics}}
@string{bitnm = {BIT Numerical Mathematics}}
@string{bitnm_a = {BIT Num. Math.}}
@string{bmm = {Biomacromolecules}}
@string{bmm_a = {Biomacromolecules}}
@string{bomc = {Bioorganic \& Medicinal Chemistry}}
@string{bomc_a = {Bioorg. Med. Chem.}}
@string{bp = {Biopolymers}}
@string{bp_a = {Biopolymers}}
@string{bpc = {Biophysical Chemistry}}
@string{bpc_a = {Biophys. Chem.}}
@string{bpj = {Biophysical Journal}}
@string{bpj_a = {Biophys. J.}}
@string{brain = {Brain}}
@string{brain_a = {Brain}}
@string{bs = {Biosystems}}
@string{bs_a = {Biosystems}}
@string{cbd = {Chemistry \& Biodiversity}}
@string{cbd_a = {Chem. Biodivers.}}
@string{cccc = {Collection of Czechoslovak Chemical Communications}}
@string{cccc_a = {Collect. Czech. Chem. Commun.}}
@string{cej = {Chemistry - An European Journal}}
@string{cej_a = {Chem. Eur. J.}}
@string{cell = {Cell}}
@string{cell_a = {Cell}}
@string{cjp = {Canadian Journal of Physics}}
@string{cjp_a = {Can. J. Phys.}}
@string{cmp = {Communications in Mathematical Physics}}
@string{cmp_a = {Commun. Math. Phys.}}
@string{cms = {Computational Material Science}}
@string{cms_a = {Comp. Mat. Sci.}}
@string{cobt = {Current Opinion in Biotechnology}}
@string{cobt_a = {Curr. Opin. Biotech.}}
@string{con = {Current Opinion in Neurology}}
@string{con_a = {Curr. Opin. Neurol.}}
@string{cop = {Contemporary Physics}}
@string{cop_a = {Contemp. Phys.}}
@string{copc = {Computer Physics Communications}}
@string{copc_a = {Comp. Phys. Commun.}}
@string{cosb = {Current Opinion in Structural Biology}}
@string{cosb_a = {Curr. Opin. Struct. Biol.}}
@string{cossms = {Current Opinion in Solid State and Materials Science}}
@string{cossms_a = {Curr. Opin. Sol. State Mat. Sci.}}
@string{cp = {Chemical Physics}}
@string{cp_a = {Chem. Phys.}}
@string{cpam = {Communications in Pure and Applied Mathematics}}
@string{cpam_a = {Commun. Pure Appl. Math.}}
@string{cpc = {ChemPhysChem}}
@string{cpc_a = {ChemPhysChem}}
@string{cpl = {Chemical Physics Letters}}
@string{cpl_a = {Chem. Phys. Lett.}}
@string{cpr = {Computational Physics Reports}}
@string{cpr_a = {Comput. Phys. Rep.}}
@string{cr = {Chemical Reviews}}
@string{cr_a = {Chem. Rev.}}
@string{csr = {Chemical Society Reviews}}
@string{csr_a = {Chem. Soc. Rev.}}
@string{ctps = {Computational and Theoretical Polymer Science}}
@string{ctps_a = {Comput. Theor. Polym. Sci.}}
@string{emboj = {The EMBO Journal}}
@string{emboj_a = {EMBO J.}}
@string{epjb = {European Physics Journal B}}
@string{epjb_a = {European Phys. J. B}}
@string{epl = {Europhysics Letters}}
@string{epl_a = {Europhys. Lett.}}
@string{fd = {Folding \& Design}}
@string{fd_a = {Folding and Design}}
@string{febsl = {FEBS Letters}}
@string{febsl_a = {FEBS Lett.}}
@string{hm = {Human Mutation}}
@string{hm_a = {Hum. Mut.}}
@string{hpa = {Helvetica Physica Acta}}
@string{hpa_a = {Helv. Phys. Acta}}
@string{ibmsj = {IBM Systems Journal}}
@string{ibmsj_a = {IBM Systems Journal}}
@string{ijqc = {International Journal of Quantum Chemistry}}
@string{ijqc_a = {Int. J. Quant. Chem.}}
@string{ijrr = {International Journal of Robot Research}}
@string{ijrr_a = {Int. J. Robot Res.}}
@string{ijsca = {International Journal of Supercomputer Applications}}
@string{ijsca_a = {Int. J. Supercomp. Appl.}}
@string{jacs = {Journal of the American Chemical Society}}
@string{jacs_a = {J. Am. Chem. Soc.}}
@string{jbc = {Journal of Biological Chemistry}}
@string{jbc_a = {J. Biol. Chem.}}
@string{jbmnmr = {Journal of Biomolecular NMR}}
@string{jbmnmr_a = {J. Biomol. NMR}}
@string{jbmsd = {Journal of Biomolecular Structure and Dynamics}}
@string{jbmsd_a = {J. Biomol. Struct. Dyn.}}
@string{jcamd = {Journal of Computer-Aided Molecular Design}}
@string{jcamd_a = {J. Comput. Aid. Mol. Des.}}
@string{jcc = {Journal of Computational Chemistry}}
@string{jcc_a = {J. Comput. Chem.}}
@string{jchip = {Journal de Chimie Physique}}
@string{jchip_a = {J. Chim. Phys.}}
@string{jcics = {Journal of Chemical Information and Computer Sciences}}
@string{jcics_a = {J. Chem. Inf. Comput. Sci.}}
@string{jcim = {Journal of Chemical Information and Modeling}}
@string{jcim_a = {J. Chem. Inf. Model.}}
@string{jcmm = {Journal of Cellular and Molecular Medicine}}
@string{jcmm_a = {J. Cell. Mol. Med.}}
@string{jcop = {Journal of Computational Physics}}
@string{jcop_a = {J. Comput. Phys.}}
@string{jcp = {Journal of Chemical Physics}}
@string{jcp_a = {J. Chem. Phys.}}
@string{jcsft = {Journal of the Chemical Society Faraday Transactions}}
@string{jcsft_a = {J. Chem. Soc. Faraday Trans.}}
@string{jctc = {Journal of Chemical Theory and Computation}}
@string{jctc_a = {J. Chem. Theory Comput.}}
@string{jfi = {Journal of the Franklin Institute}}
@string{jfi_a = {J. Frank. Inst.}}
@string{jfm = {Journal of Fluid Mechanics}}
@string{jfm_a = {J. Fluid Mech.}}
@string{jmb = {Journal of Molecular Biology}}
@string{jmb_a = {J. Mol. Biol.}}
@string{jmc = {Journal of Medicinal Chemistry}}
@string{jmc_a = {J. Med. Chem.}}
@string{jmg = {Journal of Medical Genetics}}
@string{jmg_a = {J. Med. Gen.}}
@string{jmgm = {Journal of Molecular Graphics and Modelling}}
@string{jmgm_a = {J. Mol. Graph. Model.}}
@string{jmp = {Journal of Mathematical Physics}}
@string{jmp_a = {J. Math. Phys.}}
@string{jms = {Journal of Molecular Structure}}
@string{jms_a = {J. Mol. Struct.}}
@string{jmst = {Journal of Molecular Structure (Theochem)}}
@string{jmst_a = {J. Mol. Struct. (Theochem)}}
@string{jns = {Journal of Neuroscience}}
@string{jns_a = {J. Neurosci.}}
@string{jota = {Journal of Optimization Theory and Applications}}
@string{jota_a = {J. Optimiz. Theory App.}}
@string{jp = {Journal of Pediatrics}}
@string{jp_a = {J. Pediatr.}}
@string{jpamg = {Journal of Physics A: Mathematical and General}}
@string{jpamg_a = {J. Phys. A: Math. Gen.}}
@string{jpamng = {Journal of Physics A: Mathematical, Nuclear and General}}
@string{jpamng_a = {J. Phys. A: Math. Nucl. Gen.}}
@string{jpamt = {Journal of Physics A: Mathematical and Theoretical}}
@string{jpamt_a = {J. Phys. A: Math. Theor.}}
@string{jpc = {Journal of Physical Chemistry}}
@string{jpc_a = {J. Phys. Chem.}}
@string{jpca = {Journal of Physical Chemistry A}}
@string{jpca_a = {J. Phys. Chem. A}}
@string{jpcb = {Journal of Physical Chemistry B}}
@string{jpcb_a = {J. Phys. Chem. B}}
@string{jpcm = {Journal of Physics: Condensed Matter}}
@string{jpcm_a = {J. Phys.: Condens. Matter}}
@string{jtcc = {Journal of Theoretical and Computational Chemistry}}
@string{jtcc_a = {J. Theor. Comp. Chem.}}
@string{lan = {Lancet}}
@string{lan_a = {Lancet}}
@string{lnp = {Lecture Notes in Physics}}
@string{lnp_a = {Lect. Notes Phys.}}
@string{mbca = {Methods of Biochemical Analysis}}
@string{mbca_a = {Methods Biochem. Anal.}}
@string{mcp = {Molecular \& Cellular Proteomics}}
@string{mcp_a = {Mol. Cell. Proteomics}}
@string{me = {Methods in Enzymology}}
@string{me_a = {Methods Enzymol.}}
@string{met = {Metrologia}}
@string{met_a = {Metrologia}}
@string{mm = {Macromolecules}}
@string{mm_a = {Macromolecules}}
@string{mmts = {Macromolecular Theory and Simulations}}
@string{mmts_a = {Macromol. Theory Simul.}}
@string{mp = {Molecular Physics}}
@string{mp_a = {Mol. Phys.}}
@string{ms = {Molecular Simulation}}
@string{ms_a = {Mol. Simul.}}
@string{na = {Numerical Algorithms}}
@string{na_a = {Num. Alg.}}
@string{nar = {Nucleic Acids Research}}
@string{nar_a = {Nucleic Acids Research}}
@string{nat = {Nature}}
@string{nat_a = {Nature}}
@string{nbd = {Neurobiology of Disease}}
@string{nbd_a = {Neurobiol. Dis.}}
@string{nbt = {Nature Biotechnology}}
@string{nbt_a = {Nat. Biotech.}}
@string{neu = {Neuron}}
@string{neu_a = {Neuron}}
@string{nmd = {Neuromuscular Disorders}}
@string{nmd_a = {Neuromusc. Disord.}}
@string{nnt = {Nature Nanotechnology}}
@string{nnt_a = {Nat. Nanotech.}}
@string{npr = {Natural Product Reports}}
@string{npr_a = {Nat. Prod. Rep.}}
@string{nrmb = {Nature Reviews Microbiology}}
@string{nrmb_a = {Nat. Rev. Microbiol.}}
@string{nrmcb = {Nature Reviews Molecular Cell Biology}}
@string{nrmcb_a = {Nat. Rev. Mol. Cell Biol.}}
@string{nrns = {Nature Reviews Neuroscience}}
@string{nrns_a = {Nat. Rev. Neurosci.}}
@string{nsb = {Nature Structural Biology}}
@string{nsb_a = {Nat. Struct. Biol.}}
@string{pa = {Physica A}}
@string{pa_a = {Phys. A}}
@string{pac = {Pure Applied Chemistry}}
@string{pac_a = {Pure Appl. Chem.}}
@string{pbm = {Perspectives in Biology and Medicine}}
@string{pbm_a = {Perspect. Biol. Med.}}
@string{pbpmb = {Progress in Biophysics \& Molecular Biology}}
@string{pbpmb_a = {Prog. Biophys. Mol. Biol.}}
@string{pccp = {Physical Chemistry Chemical Physics}}
@string{pccp_a = {Phys. Chem. Chem. Phys.}}
@string{pcps = {Proceedings of the Cambridge Philosophical Society}}
@string{pcps_a = {Proc. Camb. Philos. Soc.}}
@string{pd = {Physica D}}
@string{pd_a = {Physica D}}
@string{pe = {Protein Engineering}}
@string{pe_a = {Protein Eng.}}
@string{phy = {Physica}}
@string{phy_a = {Physica}}
@string{plosb = {Public Library of Science Biology}}
@string{plosb_a = {PLoS Biology}}
@string{pnarmb = {Progress in Nucleic Acid Research and Molecular Biology}}
@string{pnarmb_a = {Prog. Nucleic Acid Res. Mol. Biol.}}
@string{pnas = {Proceedings of the National Academy of Sciences of the United States of America}}
@string{pnas_a = {Proc. Natl. Acad. Sci. USA}}
@string{pr = {Physical Reviews}}
@string{pr_a = {Phys. Rev.}}
@string{pra = {Physical Review A}}
@string{pra_a = {Phys. Rev. A}}
@string{prb = {Physical Review B}}
@string{prb_a = {Phys. Rev. B}}
@string{pre = {Physical Review E}}
@string{pre_a = {Phys. Rev. E}}
@string{prerc = {Physical Review E (Rapid Communication)}}
@string{prerc_a = {Phys. Rev. E (RC)}}
@string{prl = {Physical Review Letters}}
@string{prl_a = {Phys. Rev. Lett.}}
@string{pro = {Proteins}}
@string{pro_a = {Proteins}}
@string{prsl = {Proceedings of the Royal Society of London}}
@string{prsl_a = {Proc. Roy. Soc. London}}
@string{prsla = {Proceedings of the Royal Society of London. Series A}}
@string{prsla_a = {Proc. Roy. Soc. London Ser. A}}
@string{ps = {Protein Science}}
@string{ps_a = {Prot. Sci.}}
@string{psfbi = {PROTEINS: Structure, Function and Bioinformatics}}
@string{psfbi_a = {PROTEINS: Struct. Funct. Bioinf.}}
@string{psfg = {PROTEINS: Structure, Function and Genetics}}
@string{psfg_a = {PROTEINS: Struct. Funct. Gen.}}
@string{pssb = {Physica Status Solidi B}}
@string{pssb_a = {Phys. Status Solidi B}}
@string{ptrsb = {Philosophical Transactions of the Royal Society of London. Series B, Biological sciences}}
@string{ptrsb_a = {Phil. Trans. R. Soc. London B Biol. Sci.}}
@string{qrbp = {Quarterly Reviews of Biophysics}}
@string{qrbp_a = {Quart. Rev. Biophys.}}
@string{rmp = {Reviews in Modern Physics}}
@string{rmp_a = {Rev. Mod. Phys.}}
@string{rn = {Revue Neurologique}}
@string{rn_a = {Rev. Neurol.}}
@string{rv = {Retrovirology}}
@string{rv_a = {Retrovirology}}
@string{sci = {Science}}
@string{sci_a = {Science}}
@string{scia = {Scientific American}}
@string{scia_a = {Scientific American}}
@string{sm = {Soft Matter}}
@string{sm_a = {Soft Matter}}
@string{tbcs = {Trends in Biochemical Science}}
@string{tbcs_a = {Trends Biochem. Sci.}}
@string{tca = {Theoretical Chemistry Accounts}}
@string{tca_a = {Theo. Chem. Acc.}}
@string{tchia = {Theoretica Chimica Acta}}
@string{tchia_a = {Theor. Chim. Acta}}
@string{zp = {Zeitschrift f{\"u}r Physik}}
@string{zp_a = {Z. Phys.}}

@article{Ste2003JCICS,
	Author = {Steinbeck, C. and Han, Y. and Kuhn, S. and Horlacher, O. and Luttmann, E. and Willighagen, E. L.},
	Date-Added = {2010-11-23 20:21:32 +0100},
	Date-Modified = {2010-11-23 20:23:53 +0100},
	Journal = jcics_a,
	Pages = {493--500},
	Title = {{The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics}},
	Volume = {43},
	Year = {2003}}

@article{OBo2008JCC,
	Author = {O'Boyle, N. M. and Tenderholt, A. L. and Langner, K. M.},
	Date-Added = {2010-11-23 20:18:52 +0100},
	Date-Modified = {2010-11-23 20:20:28 +0100},
	Journal = jcc_a,
	Pages = {839--845},
	Title = {cclib: a library for package-independent computational chemistry algorithms},
	Volume = {29},
	Year = {2008}}

@article{Guh2006JCIM,
	Author = {Guha, R. and Howard, M. T. and Hutchison, G. R. and Murray-Rust, P. and Rzepa, H. S. and Steinbeck, C. and Wegner, J. and Willighagen, E. L.},
	Date-Added = {2010-11-23 20:12:54 +0100},
	Date-Modified = {2010-11-23 20:15:36 +0100},
	Journal = jcim_a,
	Pages = {991--998},
	Title = {The Blue Obelisk -- Interoperability in Chemical Informatics},
	Volume = {46},
	Year = {2006}}

@article{Kot1997PRA,
	Author = {Kotochigova, S. and Levine, Z. H. and Shirley, E. L. and Stiles, M. D. and Clark, C. W.},
	Date-Added = {2010-11-16 11:18:27 +0100},
	Date-Modified = {2010-11-16 11:21:11 +0100},
	Journal = pra_a,
	Pages = {191--199},
	Title = {Local-density-functional calculations of the energy of atoms},
	Volume = {55},
	Year = {1997}}

@article{Rez2008CCCC,
	Author = {{\v{R}}ez{\'a}{\v{c}}, J and Jure{\v{c}}ka, P. and Riley, K. E. and {\v{C}}ern{\'y}, J. and Valdes, H. and Pluh{\'a}{\v{c}}kov{\'a}, K. and Berka, K. and {\v{R}}ez{\'a}c, T. and Pito{\v{n}}{\'a}k, M. and Vondr{\'a}{\v{s}}ek, J. and Hobza, P.},
	Date-Added = {2010-11-16 09:38:06 +0100},
	Date-Modified = {2010-11-16 09:45:24 +0100},
	Journal = cccc_a,
	Pages = {1261--1270},
	Title = {Quantum chemical benchmark energy and geometry database for molecular clusters and complex molecular systems (www.begdb.com): {A} users manual and examples},
	Volume = {73},
	Year = {2008}}

@inproceedings{Li2010Proc,
	Author = {Li, L. and Zhang, R. and Chen, J. and Zhang, Y. and Li, L. and Zhao, Z.},
	Booktitle = {The Fifth Annual ChinaGrid Conference},
	Date-Added = {2010-10-27 12:17:59 +0200},
	Date-Modified = {2010-10-27 12:21:12 +0200},
	Title = {{ChemDataBase 2}: {A}n enhanced chemical database management system for virtual screening},
	Year = {2010}}

@misc{ESF2009TR,
	Author = {ESF},
	Date-Added = {2010-10-26 18:40:58 +0200},
	Date-Modified = {2010-10-26 18:42:49 +0200},
	Title = {{European Computational Science Forum: The ``Lince Initiative'': from computers to scientific excellence}},
	Year = {2009}}

@misc{e-SciDR2008TR,
	Author = {{e-SciDR}},
	Date-Added = {2010-10-26 18:28:15 +0200},
	Date-Modified = {2010-10-26 18:35:57 +0200},
	Howpublished = {\url{http://e-scidr.eu/}},
	Title = {{T}owards a {E}uropean e-{I}nfrastructure for e-{S}cience digital repositories - {F}inal {R}eport},
	Year = {2008}}

@article{Kar2003CMS,
	Author = {Karlstr{\"o}m, G. and Lindh, R. and Malmqvist, P.-A. and Roos, B. O. and Ryde, U. and Veryazov, V. and Widmark, P.-O. and Cossi, M. and Schimmelpfennig, B. and Neogrady, P. and Seijo, L.},
	Date-Added = {2010-10-26 18:02:03 +0200},
	Date-Modified = {2010-10-26 18:06:00 +0200},
	Journal = cms_a,
	Pages = {222},
	Title = {{MOLCAS}: {A} program package for computational chemistry},
	Volume = {28},
	Year = {2003}}

@incollection{Can2003Book,
	Author = {Canc{\`{e}}s, E. and DeFranceschi, M. and Kutzelnigg, W. and Le Bris, C. and Maday, Y.},
	Booktitle = {Handbook of numerical analysis. {V}olume {X}: {S}pecial volume: {C}omputational chemistry},
	Editor = {Ciarlet, P. and Le Bris, C.},
	Pages = {3--270},
	Publisher = {Elsevier},
	Title = {Computational quantum chemistry: {A} primer},
	Year = {2003}}

@article{Ech2008JCC,
	Author = {Echenique, P. and Alonso, J. L.},
	Journal = jcc_a,
	Pages = {1408--1422},
	Title = {Efficient model chemistries for peptides.~{I}. {G}eneral framework and a study of the heterolevel approximation in {RHF} and {MP2} with {P}ople split-valence basis sets},
	Volume = {29},
	Year = {2008}}

@article{Ech2007MP,
	Author = {Echenique, P. and Alonso, J. L.},
	Journal = mp_a,
	Pages = {3057--3098},
	Title = {A mathematical and computational review of {Hartree-Fock SCF} methods in {Q}uantum {C}hemistry},
	Volume = {105},
	Year = {2007}}

@article{Fel1996JCC,
	Author = {Feller, D.},
	Journal = jcc_a,
	Pages = {1571--1586},
	Title = {The role of databases in support of {C}omputational {C}hemistry},
	Volume = {13},
	Year = {1996}}

@article{Guest2005MolP,
	title = {The {GAMESS-UK} electronic structure package: algorithms, developments and applications},
	volume = {103},
	shorttitle = {The {GAMESS-UK} electronic structure package},
	number = {6},
	journal = {Molecular Physics},
	author = {Guest, M. F. and Bush, I. J. and Van Dam, H. J. J. and Sherwood, P. and Thomas, J. M. H. and Van Lenthe, J. H. and Havenith, R. W. A. and Kendrick, J.},
	year = {2005},
	pages = {719--747}
}

@misc{Gaussian03ab,
	Author = {M. J. Frisch and others},
	Note = {{G}aussian, Inc., Wallingford, CT, 2004},
	Title = {Gaussian 03, {R}evision {C}.02}}

@article{Gie2006JMGM,
	Author = {Giese, T. J. and Gregersen, B. A. and Liu, Y. and Nam, K. and Mayaan, E. and Moser, A. and Range, K. and {Nieto Faza}, O. and {Silva Lopez}, C. and {Rodriguez de Lera}, A. and Schaftenaar, G. and Lopez, X. and Lee, T.-S. and Karypis, G. and York, D. M.},
	Journal = jmgm_a,
	Pages = {423--433},
	Title = {QCRNA 1.0: A database of quantum calculations for RNA catalysis},
	Volume = {25},
	Year = {2006}}

@incollection{Gor2005Book,
	Address = {Amsterdam},
	Author = {Gordon, M. S. ans Schmidt, M. W.},
	Booktitle = {Theory and Applications of Computational Chemistry: The first forty years},
	Editor = {Dykstra, C. E. and Frenking, G. and Kim, K. S. and Scuseria},
	Pages = {1167--1189},
	Publisher = {Elsevier},
	Title = {Advances in electronic structure theory: {GAMESS} a decade later},
	Year = {2005}}

@article{Har2008JCTC,
	Author = {Harding, M. E. and Metzroth, T. and Gauss, J. and Auer, A. A.},
	Journal = jctc_a,
	Owner = {pablo},
	Pages = {64--74},
	Timestamp = {2008.06.06},
	Title = {Parallel calculation of {CCSD and CCSD(T)} analytic first and second derivatives},
	Volume = {4},
	Year = {2008}}

@book{Jen1998Book,
	Address = {Chichester},
	Author = {Jensen, F.},
	Publisher = {John Wiley \& Sons},
	Title = {Introduction to Computational Chemistry},
	Year = {1998}}

@article{Mur1999JCICS,
	Author = {Murray-Rust, P. and Rzepa, H. S.},
	Journal = jcics_a,
	Pages = {928--942},
	Title = {Chemical markup, XML, and the Worldwide Web. 1. Basic principles},
	Volume = {39},
	Year = {1999},
	Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ci050400b}}

@article{NWChem,
         Author = {Valiev, M. and Bylaska, E. J. and Govind, N. and Kowalski, K. and Straatsma, T. P. and van Dam, H. J. J. and Wang, D. and Nieplocha, J. and  Apra, E. and Windus, T. L. and de Jong, W. A.},
         Journal =  {Comput. Phys. Commun.},
         Pages = {1477},
         Title = {NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations},
         Volume = {181},
         Year = {2010}}

@article{Per2004JCC,
	Author = {Perczel, A. and Hud{\'a}ky, P. and F{\"u}z{\'e}ry, A. K. and Csizmadia, I. G.},
	Journal = jcc_a,
	Pages = {1084--1100},
	Title = {Stability issues of covalently and noncovalently bonded peptide subunits},
	Volume = {25},
	Year = {2004}}

@article{Per2003CEJ,
	Author = {Perczel, A. and J{\'a}kli, I. and Csizmadia, I. G.},
	Journal = cej_a,
	Pages = {5332--5342},
	Title = {Intrinsically stable secondary structure elements of proteins: {A} comprehensive study of folding units of proteins by computation and by analysis of data determined by {X}-ray crystallography},
	Volume = {9},
	Year = {2003}}

@article{Pop1999RMP,
	Author = {Pople, J. A.},
	Journal = rmp_a,
	Pages = {1267--1274},
	Title = {Nobel lecture: {Q}uantum chemical models},
	Volume = {71},
	Year = {1999}}

@article{Sch2007JCIM,
	Author = {Schuchardt, K. L. and Didier, B. T. and Elsethagen, T. and Sun, L. and Gurumoorthi, V. and Chase, J. and Li, J. and Windus, T. L.},
	Journal = jcim_a,
	Pages = {1045--1052},
	Title = {{B}asis {S}et {E}xchange: {A} community database for computational sciences},
	Volume = {47},
	Year = {2007}}

@article{Sha2006PCCPab,
	Author = {Shao, Y. and others},
	Journal = pccp_a,
	Pages = {3172--3191},
	Title = {Advances in methods and algorithms in a modern quantum chemistry program package},
	Volume = {8},
	Year = {2006}}

@book{Sza1996Book,
	Address = {New York},
	Author = {Szabo, A. and Ostlund, N. S.},
	Publisher = {Dover Publications},
	Title = {Modern Quantum Chemistry: Introduced to Advanced Electronic Structure Theory},
	Year = {1996}}