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Merz19977 Merz1999a Mezey2002 Mezey2003 Mezey2004 Millam2003Ì Nakano19999 Nakano20011 Nunes1993 Pulay1993 Rokhlin1987 Saebo1993Schlegel2003Ì  Schwegler1996Scuseria1995ÌScuseria1996Ì Scuseria1996Ì Scuseria19966 Scuseria19977Scuseria1999ÌScuseria2003Ì% Shirsat1994 Strain1996Ì  Stratmann1996  Stratmann1997 Strout1995ÌSubotnik2005Ì Sugiki20011 Uebayasi1999ÌUebayasi2001Ì van der Vaart1999 Vanderbilt1993Ì Werner2003Ì White1994  White1996 Xiang2003& Yang1991Ì$ Yang1995Ì# Yang1996Ì# York1996Ì Zhang2003 Zhang2003 Zhang2003 Zhang2003 Zhang2004 Zhang2004 Zhang2004 Zhang2005 Zhang2005 Authors<Journals Keywords                               ÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿÿ Ø< Asada, T. Babu, K.Ì Burant, J. C.Challacombe, M.ÌÌDaniels, A. D.ÌÌÌ Dixon, S. L.ÌErmolaeva, M. D.Ì Exner, T. E.Ì Fang, T.ÌFedorov, D. G.ÌÌÌ Frisch, M. J. Gadre, S. R.Ì Ganesh, V.ÌÌÌ Gao, A. M.ÌÌÌGhermani, N. E.ÌÌGill, P. M. W.ÌÌÌ Greengard, L.Head-Gordon, M.ÌÌHeadGordon, M.ÌÌÌ Ikeo, E.ÌJohnson, B. G.ÌÌÌ Kitaura, K.ÌÌKnowles, P. J.ÌÌÌ Komeiji, Y.ÌÌ Lee, T. S.ÌÌÌ Li, S. H. Li, W.ÌÌÌ Li, X. P. Li, X. S. Limaye, A. C. Manby, F. R.Ì Mei, Y.ÌÌ Merz, K. M.ÌÌ Mezey, P. G.Ì Millam, J. M. Nakano, T.ÌÌÌ Nunes, R. W.Ì Pulay, P. Rokhlin, V.ÌÌ Saebo, S.Schlegel, H. B.ÌÌ Schwegler, E.Scuseria, G. E.ÌÌShirsat, R. N.ÌÌÌ Strain, M. C.Stratmann, R. E.Ì Strout, D. L.Subotnik, J. E.ÌÌ Sugiki, S. I. Uebayasi, M.Ìvan der Vaart, A.Vanderbilt, D.ÌÌÌ Werner, H. J. White, C. A.Ì Xiang, Y. Yang, W. T.ÌÌ York, D. M.ÌÌ Zhang, D. W.ÌZhang, J. Z. H.ÌÌ Zhang, Y. K.Ì  ¤ (#Annual Review of Physical ChemistryÌÌChemical Physics LettersÌ Journal of Chemical PhysicsÌÌ("Journal of Computational ChemistryÌÌÌ$ Journal of Computational PhysicsÌ Journal of Physical Chemistry$Journal of Physical Chemistry AÌÌ$Journal of Physical Chemistry BÌÌ,(Journal of the American Chemical SocietyÌPhysical Review BPhysical Review LettersÌÌ ScienceÌÌ$Theoretical Chemistry AccountsÌÌÌ         \$,&ú >R B *  è"F 7215-7226Times Cited: 21$://000229085200055avoAn efficient fragment-based approach for predicting the ground-state energies and structures of large molecules Li, S. H. Li, W. Fang, T. .(Journal of the American Chemical Society 12719 2005WOS:000229085200055Times Cited: 7$://0002297435000110haA localized molecular-orbital assembler approach for Hartree-Fock calculations of large moleculesLi, W. Li, S. H."Journal of Chemical PhysicsF 12219 2005WOS:000229743500011y 2-5Times Cited: 11$://000226213000001VPNew method for direct linear-scaling calculation of electron density of proteins*$Mei, Y. Zhang, D. W. Zhang, J. Z. H.&Journal of Physical Chemistry A9 10951O 2005WOS:0002262130000019213-236Times Cited: 209$://A1993MH337000090.'Local Treatment of Electron Correlation Saebo, S. Pulay, P.a*#Annual Review of Physical Chemistry44 1993WOS:A1993MH33700009 2726-2734OTimes Cited: 91$://A1996VB45200021tD>Linear scaling computation of the Hartree-Fock exchange matrix$Schwegler, E. Challacombe, M."Journal of Chemical Physics, 105r7C 1996WOS:A1996VB45200021 51-53Times Cited: 238$://A1996TP02200038gJCAchieving linear scaling for the electronic quantum coulomb problem2+Strain, M. C. Scuseria, G. E. Frisch, M. J.cScience 271D 5245 1996WOS:A1996TP02200038213-223Times Cited: 106$://A1996UZ04900001iVOAchieving linear scaling in exchange-correlation density functional quadratures4.Stratmann, R. E. Scuseria, G. E. Frisch, M. J.Chemical Physics Letters 257: 3-42 1996WOS:A1996UZ049000010 10175-10183:Times Cited: 36$://A1997XE59300019 ZTImproving harmonic vibrational frequencies calculations in density functional theoryB://A1995QZ90700015PIA Quantitative Study of the Scaling Properties of the Hartree-Fock Method$Strout, D. L. Scuseria, G. E."Journal of Chemical PhysicsL 10221 1995WOS:A1995QZ90700015Times Cited: 15$://000226748800012^XA localized basis that allows fast and accurate second-order Moller-Plesset calculations&Subotnik, J. E. Head-Gordon, M."Journal of Chemical Physics 1223 2005WOS:000226748800012 8149-8160Times Cited: 102$://000182454100003~xFast linear scaling second-order Moller-Plesset perturbation theory (MP2) using local and density fitting approximations0)Werner, H. J. Manby, F. R. Knowles, P. J. "Journal of Chemical PhysicsE 118 18 2003WOS:000182454100003i 6593-6605OTimes Cited: 120$://A1994PL71600024iJDDerivation and Efficient Implementation of the Fast Multipole Method"White, C. A. Headgordon, M.d"Journal of Chemical PhysicsH 101,8 1994WOS:A1994PL716000246268-278Times Cited: 156$://A1996UL21900012 ^WLinear scaling density functional calculations via the continuous fast multipole method@9White, C. A. Johnson, B. G. Gill, P. M. W. HeadGordon, M.iChemical Physics Letters 2536 3-4: 1996WOS:A1996UL219000120 1438-1441aTimes Cited: 314$://A1991FB93700015/JCDirect Calculation of Electron-Density in Density-Functional Theory Yang, W. T.ePhysical Review Letters.6611 1991WOS:A1991FB93700015 5674-5678Times Cited: 165$://A1995RW88100049leA Density-Matrix Divide-and-Conquer Approach for Electronic-Structure Calculations of Large MoleculesYang, W. T. Lee, T. S."Journal of Chemical Physics 10313 1995WOS:A1995RW88100049: 12039-12041Times Cited: 27$://000186282200002D†New advance in computational chemistry: Full quantum mechanical ab initio computation of streptavidin-biotin interaction energyi,&Zhang, D. W. Xiang, Y. Zhang, J. Z. H.&Journal of Physical Chemistry B 107044 2003WOS:000186282200002F 3599-36054Times Cited: 502$://0001844741000040€zMolecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy"Zhang, D. W. Zhang, J. Z. H."Journal of Chemical Physicsf 119 7r 2003WOS:000184474100004”#( <ö<%"0,6!"< .H>484-495Times Cited: 22$://000181292900010n|uAb initio quality one-electron properties of large molecules: Development and testing of molecular tailoring approach.Babu, K. Gadre, S. R.Y("Journal of Computational Chemistry244 2003WOS:0001812929000100255-263Times Cited: 12$://000220424700026slfTailoring approach for exploring electron densities and electrostatic potentials of molecular crystals60Babu, K. Ganesh, V. Gadre, S. R. Ghermani, N. E.$Theoretical Chemistry Accounts 1111 2-6 2004WOS:000220424700026 8969-8972Times Cited: 80,$://A1996VT10200053XQA linear scaling method for Hartree-Fock exchange calculations of large molecules2+Burant, J. C. Scuseria, G. E. Frisch, M. J.,"Journal of Chemical Physics  105a19 1996WOS:A1996VT10200053 1321-1328Times Cited: 61$://000078030500002/tmWhat is the best alternative to diagonalization of the Hamiltonian in large scale semiempirical calculations?t$Daniels, A. D. Scuseria, G. E."Journal of Chemical Physicsa 110i3s 1999WOS:000078030500002 6643-6649iTimes Cited: 127$://A1996UG68000025RLSemiempirical molecular orbital calculations with linear system size scalingDixon, S. L. Merz, K. M."Journal of Chemical Physicsa 10417 1996WOS:A1996UG68000025879-893Times Cited: 99$://A1997XK17900023rTNFast, accurate semiempirical molecular orbital calculations for macromoleculesDixon, S. L. Merz, K. M."Journal of Chemical Physicsa 1073m 1997WOS:A1997XK17900023 1868-1875Times Cited: 16$://000079496600025aZSImplementation and testing of a frozen density matrix - Divide nd conquer algorithm4.Ermolaeva, M. D. van der Vaart, A. Merz, K. M.&Journal of Physical Chemistry A 10312 1999WOS:000079496600025: 11791-11800Times Cited: 21$://000179617900015b\Ab initio-quality electrostatic potentials for proteins: An application of the ADMA approach Exner, T. E. Mezey, P. G.&Journal of Physical Chemistry Ao 106C48 2002WOS:0001796179000153 1980-1986Times Cited: 19$://0001863752000031NGAb initio quality properties for macromolecules using the ADMA approach  Exner, T. E. Mezey, P. G.("Journal of Computational Chemistry2416 2003WOS:000186375200003 4301-4309OTimes Cited: 15-$://000221302900018c@:The field-adapted ADMA approach: Introducing point charges Exner, T. E. Mezey, P. G.&Journal of Physical Chemistry Aa 108.19 2004WOS:000221302900018 129-134Times Cited: 31$://000221155700024gpjOn the accuracy of the 3-body fragment molecular orbital method (FMO) applied to density functional theory Fedorov, D. G. Kitaura, K.Chemical Physics Letters 3899 1-3o 2004WOS:000221155700024 6832-6840iTimes Cited: 38$://000220585300005eRKThe importance of three-body terms in the fragment molecular orbital method Fedorov, D. G. Kitaura, K."Journal of Chemical Physics 120P15 2004WOS:0002205853000054 9165-9169Times Cited: 19$://A1994PH08700014cNGMolecular Tailoring Approach for Simulation of Electrostatic Properties.0)Gadre, S. R. Shirsat, R. N. Limaye, A. C. $Journal of Physical Chemistry 9837 1994WOS:A1994PH08700014R293-297Times Cited: 13$://000223463500014hb\An efficient linear scaling method for ab initio calculation of electron density of proteins:4Gao, A. M. Zhang, D. W. Zhang, J. Z. H. Zhang, Y. K.Chemical Physics Letters 3948 4-6 2004WOS:0002234635000142325-348Times Cited: 1036 $://A1987L049800006 0)A Fast Algorithm for Particle Simulations Greengard, L. Rokhlin, V.& Journal of Computational Physics732 1987WOS:A1987L049800006'701-706Times Cited: 97e$://000083977700045i`ZFragment molecular orbital method: an approximate computational method for large molecules<6Kitaura, K. Ikeo, E. Asada, T. Nakano, T. Uebayasi, M.Chemical Physics Letters 313 3-4 1999WOS:0000839777000454163-170Times Cited: 46$://0001675272000260D>Fragment molecular orbital method: analytical energy gradientsD=Kitaura, K. Sugiki, S. I. Nakano, T. Komeiji, Y. Uebayasi, M.Chemical Physics Letters 336 1-2 2001WOS:0001675272000260 2744-2750iTimes Cited: 96$://A1996VB45200023JDLinear-scaling semiempirical quantum calculations for macromolecules("Lee, T. S. York, D. M. Yang, W. T."Journal of Chemical Physics 1057 1996WOS:A1996VB45200023- 10891-10894cTimes Cited: 384$://A1993LA29800099PJDensity-Matrix Electronic-Structure Method with Linear System-Size Scaling,%Li, X. P. Nunes, R. W. Vanderbilt, D.CPhysical Review B04716 1993WOS:A1993LA29800099 7651-7658Times Cited: 20$://000185703100005¤žDensity matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculationsLELi, X. S. Millam, J. M. Scuseria, G. E. Frisch, M. J. Schlegel, H. B. "Journal of Chemical Physics 11915 2003WOS:000185703100005