[1]  “Detection by Mass Spectrometry of Hydrocarbon Biradicals, Pyridine and Aniline in a Flame Ionization Detector”, M.Head and T.McAllister, Aust. J. Chem. 35, 1743-6 (1982).

[2]  “The Calculation of Molecular Spin-Rotation Constants”, R.D.Brown and M. Head-Gordon, Chem. Phys. 105, 1-6 (1986).

[3]  “Parallel Algorithms for Solving Linear Equations Using Givens Transformations”, M. Head-Gordon and P.Piela, Comp. & Maths. with Appls. 12A, 987-990 (1986).

[4]  “Molecular Orientation on Metal Surfaces by Electrostatic Interactions: The Adsorption of Cyclopentene on a Stepped (221) Silver Surface”, M.D.Alvey, K.W.Kolasinski, J.T.Yates Jr and M.Head-Gordon, J. Chem. Phys. 85, 6093-9 (1986).

[5]  “Ab Initio Calculation of ¹⁴N Nuclear Quadrupole Coupling Constants”, R.D.Brown and M.Head-Gordon, Mol. Phys. 61, 1183-91 (1987).

[6]  “Quadratic Configuration Interaction: A General Technique for Determining Electron Correlation Energies”, J.A.Pople, M.Head-Gordon and K.Raghavachari, J. Chem. Phys. 87, 5968-75 (1987).

[7]  “Optimization of Wavefunction and Geometry in the Finite Basis Hartree-Fock Method”, M.Head-Gordon and J.A.Pople, J. Phys. Chem. 92, 3063-9 (1988).

[8]  “The Vibrational Dependence of the Electric Field Gradient in Cyanamide”, R.D.Brown, P.D.Godfrey, M.Head-Gordon, K.H.Wiedenmann and B.Kleibömer, J. Mol. Spectrosc. 130, 213-220 (1988).

[9]  “Gaussian 88”, M.J.Frisch, M.Head-Gordon, H.B.Schlegel, K.Raghavachari, J.S.Binkley, C.Gonzalez, D.J.Defrees, D.J.Fox, R.A.Whiteside, R.Seeger, C.F.Melius, J.Baker, L.R.Kahn, J.J.P.Stewart, E.M.Fluder, S.Topiol and J.A.Pople, Gaussian Inc, Pittsburgh, PA 1988.

[10] “A Method for Two-electron Gaussian Integral Evaluation Using Recurrence Relations”, M.Head-Gordon and J.A.Pople, J. Chem. Phys. 89, 5777-86 (1988).

[11] “Corrections to Correlation Energies Beyond Fourth Order M¢ller-Plesset (MP4) Perturbation Theory. Contributions of Single, Double and Triple Substitutions”, J.A.Pople, M.Head-Gordon, and K.Raghavachari, Int. J. Quantum Chem. S22, 377-82 (1988).

[12] “MP2 Energy Evaluation by Direct Methods”, M.Head-Gordon, J.A.Pople and M.J.Frisch, Chem. Phys. Lett. 153, 503-6 (1988).

[13] “Quadratic Configuration Interaction: Reply to Comment by Paldus, Cizek and Jeziorski”, J.A.Pople, M.Head-Gordon and K.Raghavachari, J. Chem. Phys. 90, 365-6 (1989).

[14] “Gaussian-1 Theory: A General Procedure for Prediction of Molecular Energies”, J.A.Pople, M.Head-Gordon, D.J.Fox, K.Raghavachari and L.A.Curtiss, J. Chem. Phys. 90, 5622-9 (1989).

[15] “Quadratic Configuration Method: Recent Applications and Comparison With Other Correlation Techniques”, K.Raghavachari, J.A.Pople and M.Head-Gordon, in “Many-Body Methods in Quantum Chemistry”, Lecture Notes in Chemistry (Springer, Berlin, 1989) Vol. 52, pp. 215-32.

[16] “A Fifth Order Comparison of Electron Correlation Theories”, K.Raghavachari, G.W.Trucks, J.A.Pople and M.Head-Gordon, Chem. Phys. Lett. 157, 479-83 (1989).

[17] “An Efficient Algorithm for the Generation of Two-Electron Repulsion Integrals over Gaussian Basis Functions”, P.M.W.Gill, M.Head-Gordon and J.A.Pople, Int. J. Quantum Chem. S23, 269-80 (1989).

[18] “Quadratically Convergent Simultaneous Optimization of Wavefunction and Geometry”, M.Head-Gordon, J.A.Pople and M.J.Frisch, Int. J. Quantum Chem. S23, 291-303 (1989).

[19] “A Theoretical Study of Alanine Dipeptide and Analogs”, T.Head-Gordon, M.Head-Gordon, M.J.Frisch, C.L.Brooks III and J.A.Pople, Int. J. Quantum Chem. Biol. Symp. 16, 311-22 (1989).

[20] “Size-consistent Brueckner Theory Limited to Double Substitutions”, N.C.Handy, J.A.Pople, M.Head-Gordon, K.Raghavachari and G.W.Trucks, Chem. Phys. Lett. 164, 185-92 (1989).

[21] “A Direct MP2 Gradient Method”, M.J.Frisch, M.Head-Gordon and J.A.Pople, Chem. Phys. Lett. 166, 275-280 (1990).

[22] “Semi-Direct Algorithms for the MP2 Energy and Gradient”, M.J.Frisch, M.Head-Gordon and J.A.Pople, Chem. Phys. Lett. 166, 281-289 (1990).

[23] “Direct Analytic SCF Second Derivatives and Electric Field Properties”, M.J.Frisch, M.Head-Gordon and J.A.Pople, Chem. Phys. 141, 189-196 (1990).

[24] “Size-consistent Brueckner Theory Limited to Double and Triple Substitutions”, K.Raghavachari, J.A.Pople, E.S.Replogle, M.Head-Gordon and N.C.Handy, Chem. Phys. Lett. 167, 115-121 (1990).

[25] “Efficient Computation of Two-Electron Repulsion Integrals and their n-th Order Derivatives Using Contracted Gaussian Basis Sets”, P.M.W.Gill, M.Head-Gordon and J.A.Pople, J. Phys. Chem. 94, 5564-5572 (1990).

[26] “Fifth Order M¢ller-Plesset Perturbation Theory: Comparison of Existing Correlation Methods and Implementation of New Methods Correct to Fifth Order”, K.Raghavachari, J.A.Pople, E.Replogle, and M.Head-Gordon, J. Phys. Chem. 94, 5579-5586 (1990).

[27] “Reply to Comment on: Coupled Cluster Approach or Quadratic Configuration Interaction?”, K.Raghavachari, M.Head-Gordon and J.A.Pople, J. Chem. Phys. 93, 1486-1487 (1990).

[28] “Gaussian 90”, M.J.Frisch, M.Head-Gordon, G.W.Trucks, J.B.Foresman, H.B.Schlegel, K.Raghavachari, M.Robb, J.S.Binkley, C.Gonzalez, D.J.Defrees, D.J.Fox, R.A.Whiteside, R.Seeger, C.F.Melius, J.Baker, R.L.Martin, L.R.Kahn, J.J.P.Stewart, S.Topiol and J.A.Pople, Gaussian Inc., Pittsburgh, PA 1990.

[29] “Internal Rotation in Conjugated Molecules: Nitroethylene and Nitrobenzene”, M.Head-Gordon and J.A.Pople, Chem. Phys. Lett. 173, 585-589 (1990).

[30] “On the Nature of Trapping and Desorption at High Surface Temperatures. Theory and Experiments for the Ar-Pt(111) System”, M.Head-Gordon, J.C.Tully, C.T.Rettner, C.B.Mullins and D.J.Auerbach, J. Chem. Phys. 94, 1515-1527 (1991).

[31] “The Interaction of Calcium and Magnesium Ions with Malonate and the Role of the Waters of Hydration: A Quantum Mechanical Study”, D.W.Deerfield II, D.J.Fox, M.Head-Gordon, R.G.Hiskey and L.G.Pedersen, J. Am. Chem. Soc. 113, 1892-1899 (1991).

[32] “A Theoretical Study of Glycine and Alanine Dipeptide Analogues”, T.Head-Gordon, M.Head-Gordon, M.J.Frisch, C.L.Brooks III and J.A.Pople, J. Am. Chem. Soc. 113, 5989-5997 (1991).

[33] “The Coverage Dependence of the Sticking Probability of Ar on Ru(001)”, M.Head-Gordon, J.C.Tully, H.Schlichting and D.Menzel, J. Chem. Phys. 95, 9266-9276 (1991).

[34] “Towards a Systematic Molecular Orbital Theory for Excited States”, J.B.Foresman, M.Head-Gordon, J.A.Pople and M.J.Frisch, J. Phys. Chem. 96, 137-149 (1992).

[35] “Vibrational Relaxation on Metal Surfaces: Molecular Orbital Theory and Application to CO/Cu(100)”, M.Head-Gordon and J.C.Tully, J. Chem. Phys. 96, 3939-3949 (1992).

[36] “Gaussian 92”, M.J.Frisch, G.W.Trucks, M.Head-Gordon, P.M.W.Gill, M.W.Wong, J.B.Foresman, B.G.Johnson, H.B.Schlegel, M.A.Robb, E.S.Replogle, R.Gomperts, J.L.Andres, K.Raghavachari, J.S.Binkley, C.Gonzalez, R.L.Martin, D.J.Fox, D.J.Defrees, J.Baker, J.J.P.Stewart and J.A.Pople, Gaussian Inc, Pittsburgh PA.

[37] “Competition Between Static and Dynamical Effects in Adsorption: Sticking of Ar on Ar-Covered Ru(001)”, M.Head-Gordon and J.C.Tully, Surf. Sci. 268, 113-126 (1992).

[38] “Molecular Orbital Calculations of the Lifetimes of the Vibrational Modes of CO on Cu(100)”, M.Head-Gordon and J.C.Tully, Phys. Rev. B46, 1853-1856 (1992).

[39] “A Fifth Order Method for Two Electron Integral Derivative Transformation”, M.Head-Gordon, G.W.Trucks and M.J.Frisch, Chem. Phys. Lett. 196, 624-629 (1992).

[40] “Internal Rotation in Conjugated Molecules: Substituted Ethylenes and Benzenes”, M.Head-Gordon and J.A.Pople, J. Phys. Chem. 97, 1147-1151 (1993).

[41] “Computer Simulation of DIET Processes: Molecular Dynamics with Electronic Transitions”, J.C.Tully and M.Head-Gordon, in “Desorption Induced by Electronic Transitions, DIET V”, edited by A.R.Burns, E.B.Stechel and D.R.Jennison (Springer Verlag, Berlin, 1993).

[42] “Electron and Phonon Mechanisms of Vibrational Relaxation: CO on Cu(100)”, J.C.Tully, M.Gomez and M.Head-Gordon, J. Vac. Sci. Technol. A 11, 1914 (1993).

[43] “Electric Field Effects on Chemisorption and Vibrational Relaxation of CO on Cu(100)”, M.Head-Gordon and J.C.Tully, Chem. Phys. 175, 37-51 (1993).

[44] “Single Reference Theories of Molecular Excited States with Single and Double Substitutions”, R.J.Rico and M.Head-Gordon, Chem. Phys. Lett. 213, 224-232 (1993).

[45] “Internal Rotation in Conjugated Molecules: Reply to Comment by Meier”, M.Head-Gordon and J.A.Pople, J. Phys. Chem. 97, 10250 (1993).

[46] “The Origin of Differences Between Coupled Cluster Theory and Quadratic Configuration Interaction for Excited States”, R.J.Rico, T.J.Lee, and M.Head-Gordon, Chem. Phys. Lett. 218, 139-146 (1994).

[47] “A Doubles Correction to Electronic Excited States from Configuration Interaction in the Space of Single Substitutions”, M.Head-Gordon, R.J.Rico, M.Oumi and T.J.Lee, Chem. Phys. Lett. 219, 21-29 (1994).

[48] “Analytic MP2 Frequencies Without Fifth Order Storage. Theory and Application to Bifurcated Hydrogen Bonds in the Water Hexamer”, M.Head-Gordon and T.Head-Gordon, Chem. Phys. Lett. 220, 122-128 (1994).

[49] “Derivation and Efficient Implementation of the Fast Multipole Method”, C.A.White and M.Head-Gordon, J. Chem. Phys. 101, 6593-6605 (1994).

[50] “Simulations of Femtosecond Laser-Induced Desorption of CO from Cu(100)”, C.Springer, M.Head-Gordon and J.C.Tully, Surf. Sci. 320, L57-L62 (1994).

[51] “The Continuous Fast Multipole Method”, C.A.White, B.G.Johnson, P.M.W.Gill and M.Head-Gordon, Chem. Phys. Lett. 230, 8-16 (1994).

[52] “Ab Initio Calculations of Singlet and Triplet Excited States of Chlorine Nitrate and Nitric Acid”, A.M.Graña, T.J.Lee and M.Head-Gordon, J. Phys. Chem. 99, 3493-3502 (1995).

[53] “The First Solvation Shell of Magnesium Ion in a Model Protein Environment with Formate, Water and X=NH3, H2S, Imidazole, Formaldehyde and Chloride as Ligands: An Ab Initio Study”, D.W.Deerfield II, D.J.Fox, M.Head-Gordon, R.G.Hiskey and L.G.Pederson, Proteins- Structure, Function and Genetics 21, 244-255 (1995).

[54] “Nonadiabatic Molecular Dynamics: Theory and Application to CO on Copper Surfaces”, M.Head-Gordon and C.Springer, in “Electronic Surface and Interface States on Metallic Systems”, Proceedings of 134. WE-Heraeus-Seminar, edited by E.Bertel and M.Donath (World Scientific, Singapore, 1995) pp. 53-66.

[55] “A Comparison of Single Reference Methods for Studying Excited State Potential Energy Surfaces”, J.F.Stanton, J.Gauss, N.Ishikawa and M.Head-Gordon, J. Chem. Phys. 103, 4160-4174 (1995).

[56] “Analysis of Electronic Transitions as the Difference of Electron Attachment and Detachment Densities”, M.Head-Gordon, A.M.Graña, D.Maurice and C.A.White, J. Phys. Chem. 99, 14261-14270 (1995).

[57] “Investigation of a Diagnostic for Perturbation Theory: Comparison to the t₁ Diagnostic of Coupled Cluster Theory”, T.J.Lee, M.Head-Gordon, and A.P.Rendell, Chem. Phys. Lett. 243 402-408 (1995).

[58] “Simulating Surface Femtochemistry:  Coverage Dependence of Femtosecond Laser-Induced Desorption of CO from Copper Surfaces”, C.Springer and M.Head-Gordon, in, “Laser Techniques for Surface Science II”, J.M.Hicks, W.Ho and H.-L.Dai, Editors, Proc. SPIE 2547, 86-96 (1995).

[59] “Analytical Gradient of the CIS(D) Perturbative Correction to Single Excitation Configuration Interaction Excited States”, N.Ishikawa and M.Head-Gordon, Int. J. Quantum Chem. Symp. 29, 421-427 (1995).

[60] “Configuration Interaction with Single Substitutions for Excited States of Open Shell Molecules”, D.Maurice and M.Head-Gordon, Int. J. Quantum Chem. Symp. 29, 361-370 (1995).

[61] “Molecular Dynamics with Electronic Frictions”, M.Head-Gordon and J.C.Tully, J. Chem. Phys. 103, 10137-10145 (1995).

[62] “A Perturbative Correction to Restricted Open Shell Configuration Interaction with Single Substitutions for Excited States of Radicals”, M.Head-Gordon, D.Maurice, and M.Oumi, Chem. Phys. Lett. 246, 114-121 (1995).

[63] “A Generalized Fast Multipole Approach for Hartree-Fock and Density Functional Calculations:  Comment”, C.AWhite, B.G.Johnson, P.M.W.Gill and M.Head-Gordon, Chem. Phys. Lett. 248, 482-483 (1996).

[64] “A J-Matrix Engine for Density Functional Theory Calculations”, C.A.White and M.Head-Gordon, J. Chem. Phys. 104, 2620-2629 (1996).

[65] “On the Nature of Electronic Transitions in Radicals:  An Extended Single Excitation Configuration Interaction Method”, D.Maurice and M.Head-Gordon, J. Phys. Chem. 100, 6131-6137 (1996).

[66] “Simulations of the Femtosecond Laser-Induced Desorption of CO from Cu(100) at 0.5 ML Coverage”, C.Springer and M.Head-Gordon, Chem. Phys. 205, 73-89 (1996).

[67] “Linear Scaling Density Functional Calculations via the Continuous Fast Multipole Method”, C.A.White, B.G.Johnson, P.M.W.Gill and M.Head-Gordon, Chem. Phys. Lett. 253, 268-278 (1996).

[68] “Quantum Chemistry and Molecular Processes”, M.Head-Gordon, J. Phys. Chem. (Centennial Edition) 100, 13213-13225 (1996).

[69] “Fractional Tiers in Fast Multipole Method Calculations”, C.A.White and M.Head-Gordon, Chem. Phys. Lett. 257, 647-650 (1996).

[70] “An Ab Initio Study of Excited States of the Phthalocyanine Magnesium Complex and its Cation Radical”, N.Ishikawa, D.Maurice and M.Head-Gordon, Chem. Phys. Lett. 260, 178-185 (1996).

[71] “Rotating Around the Quartic Angular Momentum Bottleneck in Fast Multipole Method Calculations”, C.A.White and M.Head-Gordon, J. Chem. Phys. 105, 5061-5067 (1996).

[72] “A Combined Experimental and Theoretical Study on the Formation of Interstellar C₃H Isomers”, R.J.Kaiser, C.Ochsenfeld, M.Head-Gordon, Y.T.Lee, and A.G.Suits, Science 274, 1508-1511 (1996).

[73] “Advances in Methodologies for Linear-Scaling Density Functional Calculations”, B.G.Johnson, C.A.White, Q.Zhang, B.Chen, R.L.Graham, P.M.W.Gill, and M.Head-Gordon, in “Recent Developments and Applications of Modern Density Functional Theory”, edited by J.M.Seminario (Elsevier Science, Amsterdam, 1996), chapter 12, page 441.

[74] “Crossed-Beam Reaction of Carbon Atoms with Hydrocarbon Molecules III:  Chemical Dynamics of Propynylidyne and Cyclopropynylidyne Formation from Reaction of C with Acetylene”, R.J.Kaiser, C.Ochsenfeld, M.Head-Gordon, Y.T.Lee, and A.G.Suits, J. Chem. Phys. 106, 1729-1741 (1997).

[75] “A Coupled Cluster Ab Initio Study of Triplet C₃H₂ and the Neutral-Neutral Reaction to Interstellar C₃H”, C.Ochsenfeld, R.I.Kaiser, Y.T.Lee, A.G.Suits, and M.Head-Gordon, J. Chem. Phys. 106, 4141-4151 (1997).

[76] “A Reformulation of the Coupled Perturbed Self-Consistent Field Equations Entirely Within a Local Atomic Orbital Density Matrix-Based Scheme”, C.Ochsenfeld and M.Head-Gordon, Chem. Phys. Lett. 270, 399-405 (1997).

[77] “Linear Scaling Computation of the Fock Matrix. II. Rigorous Bounds on Exchange Integrals and Incremental Fock Build”, E.Schwegler, M.Challacombe, and M.Head-Gordon, J. Chem. Phys. 106, 9708-9717 (1997).

[78] “Single Reference Coupled Cluster and Perturbation Theories of Electronic Excitation Energies”, M.Head-Gordon and T.J.Lee, in “Modern Ideas in Coupled Cluster Theory, edited by R.J.Bartlett (World Scientific, Singapore, 1997) pp. 221-253.

[79] “The Tensor Properties of Energy Gradients Within a Non-orthogonal Basis”, C.A.White, P.Maslen, M.S.Lee, and M.Head-Gordon, Chem. Phys. Lett. 276, 133-138 (1997).

[80] “Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear-System-Size Scaling Methods”, R.Baer and M.Head-Gordon, Phys. Rev. Lett. 79, 3962-3965 (1997).

[81] “Polarized Atomic Orbitals for Self-Consistent Field Electronic Structure Calculations”, M.S.Lee and M.Head-Gordon, J. Chem. Phys. 107, 9085-9095 (1997)

[82] “A Diagnostic for the Applicability of the CIS and CIS(D) Excitation Energy Methods”, M.Oumi, D.Maurice, T.J.Lee, and M.Head-Gordon, Chem. Phys. Lett. 279, 151-15 (1997).

[83] “Chebyshev Expansion Methods for Electronic Structure Calculations on Large Molecular Systems”, R.Baer and M.Head-Gordon, J. Chem. Phys. 107, 10003-10013 (1997).

[84] “Periodic Boundary Conditions and the Fast Multipole Method”, M.Challacombe, C.A.White and M.Head-Gordon, J. Chem. Phys. 107, 10131-10140 (1997).

[85] “A Tensor Formulation of Many-Electron Theory in a Nonorthogonal Single Particle Basis”, M.Head-Gordon, P.E.Maslen and C.A.White, J. Chem. Phys. 108, 616-625 (1998).

[86] “The Formation of HCS and HCSH Molecules and Their Role in the Collision of Comet Shoemaker-Levy 9 with Jupiter”, R.I.Kaiser, C.Ochsenfeld, M.Head-Gordon and Y.T.Lee, Science 279, 1181-1184 (1998).

[87] “Noniterative Local Second Order Moller-Plesset Theory”, P.E.Maslen and M.Head-Gordon, Chem. Phys. Lett. 283, 102-108 (1998).

[88] “Locality and Sparsity of Ab Initio One-Particle Density Matrices and Localized Orbitals”, P.E.Maslen, C.Ochsenfeld, C.A.White, M.S.Lee, and M.Head-Gordon, J. Phys. Chem. A 102, 2215-2222 (1998)

[89] “Fourier Transform Millimeter Wave Spectroscopy of the HCS Radical in the 2A¢ Ground Electronic State”, H.Habara, S.Yamamoto, C.Ochsenfeld, M.Head-Gordon, R.I.Kaiser, and Y.T.Lee, J. Chem. Phys. 108, 8859-8863 (1998).

[90] “Linear and Sub-linear Scaling Formation of Hartree-Fock Exchange-type Matrices”, C.Ochsenfeld, C.A.White and M.Head-Gordon, J. Chem. Phys. 109, 1663-1669 (1998).

[91] “Electron-Hole Pair Contributions to Scattering, Sticking and Surface Diffusion: CO on Cu(100)”, J.T.Kindt, J.C.Tully, M.Head-Gordon, and M.A.Gomez, J. Chem. Phys. 109, 3629-3636 (1998).

[92] “Energies and Analytic Gradients for a Coupled-Cluster Doubles Model Using Variational Brueckner Orbitals”, C.D.Sherrill, A.I.Krylov, E.F.C.Byrd, and M.Head-Gordon, J. Chem. Phys. 109, 4171-4181 (1998).

[93] “Combined Crossed Molecular Beams and Ab Initio Investigation of the Formation of Carbon-bearing Molecules in the Interstellar Medium via Neutral-Neutral Reactions”, R.I.Kaiser, C.Ochsenfeld, D.Stranges, M.Head-Gordon and Y.T.Lee, Faraday Discussions 109, 183-204. (1998).

[94] “Shifted Contour Auxiliary Field Monte-Carlo for Electronic Structure:  Straddling the Sign Problem”, R.Baer, M.Head-Gordon, and D.Neuhauser, J. Chem. Phys. 109, 6219-6226 (1998).

[95] “Noniterative Local Second Order Moller-Plesset Theory:  Convergence with Local Correlation Space”, P.E.Maslen and M.Head-Gordon, J. Chem. Phys. 109, 7093-7099 (1998)

[96] “A Multipole Acceptability Criterion for Electronic Structure Theory”, E.Schwegler, M.Challacombe, and M.Head-Gordon, J. Chem. Phys 109, 8764-8769 (1998).

[97] “Energy Renormalization Group Method for Electronic Structure of Large Systems”, R.Baer and M.Head-Gordon, Phys. Rev. B 58, 15296-15299 (1998).

[98] “Electronic Structure of Large Systems: Coping with Small Gaps Using the Energy Renormalization Group Method”, R.Baer and M.Head-Gordon, J. Chem. Phys. 109, 10159-10168 (1998).

[99] “Size-consistent Wavefunctions for Nondynamical Correlation Energy:  The Valence Active Space Optimized Coupled-Cluster Doubles Model”, A.I.Krylov, C.D.Sherrill, E.F.C.Byrd, and M.Head-Gordon, J. Chem. Phys. 109, 10669-10678 (1998).

[100] “Crossed-beam Reaction of Carbon Atoms with Sulfur Containing Molecules I: Chemical Dynamics of Thioformyl (HCS; X²A’) Formation From Reaction of C (³P_j) with Hydrogen Sulfide, H₂S (X¹A₁)”, R.I.Kaiser, C.Ochsenfeld, M.Head-Gordon and Y.T.Lee, J. Chem. Phys. 110, 2391-2403 (1999).

[101] “Quasidegenerate Second Order Perturbation Corrections to Single Excitation Configuration Interaction for Excitation Energies”, M.Head-Gordon, M.Oumi, and D.Maurice, Mol. Phys. 96, 593-602 (1999)

[102] “An Improved Semidirect MP2 Gradient Method”, M.Head-Gordon, Mol. Phys. 96, 673-679 (1999).

[103] “Ab Initio Molecular Orbital Calculations of the Excited States of Chalcone”, M.Oumi, D.Maurice and M.Head-Gordon, Spectrochim. Acta 55A, 525-537 (1999).

[104] “Accurate Calculations on Excited States: New Theories Applied to the –OX –XO, and –XO2 (X=Cl and Br) Chromophores and Implications for Stratospheric Bromine Chemistry”, T.J.Lee, S.Parthiban and M.Head-Gordon, Spectrochim. Acta 55A, 561-574 (1999).

[105] “Neutral-Neutral Reactions in the Interstellar Medium. II. Isotope Effects in the Formation of Linear and Cyclic C3H and C3D radicals in Interstellar Environments”, R.I.Kaiser, C.Ochsenfeld, M.Head-Gordon, and Y.T.Lee, Astrophys. J. 510, 784-788 (1999).

[106] “On the Performance of Density Functional Theory for Symmetry Breaking Problems”, C.D.Sherrill, M.S.Lee and M.Head-Gordon, Chem. Phys. Lett. 302, 425-430 (1999).

[107] “Time-dependent Density Functional Theory for Radicals: An Improved Description of Excited States with Substantial Double Excitation Character”, S.Hirata and M.Head-Gordon, Chem. Phys. Lett. 302, 375-382 (1999).

[108] “Analytical Second Derivatives for Electronic Excited States using the Single Excitation Configuration Interaction Method:  Theory and Application to Benzo[a]pyrene and Chalcone”, D.Maurice and M.Head-Gordon, Mol. Phys. 96, 1533-1541 (1999).

[109] “A Coupled Cluster Ab Initio Investigation of Singlet/triplet CH2S Isomers, and the Reaction of Atomic Carbon with Hydrogen Sulfide to HCS/HSC”, C.Ochsenfeld, R.I.Kaiser, Y.T.Lee, and M.Head-Gordon, J. Chem. Phys. 110, 9982-9988 (1999).

[110] “A Hierarchy of Local Electron Correlation Models Based on Atomic Truncations”, M.Head-Gordon, M.S.Lee and P.E.Maslen, in, “Simulation and Theory of Electrostatic Interactions in Solution”, edited by L.R.Pratt and G.Hummer, AIP Conference Proceedings Vol. 492(American Institute of Physics, New York 1999), pp. 301-328.

[111] “Electronic Reaction Field Cavity Optimization: Extension to Solvation of Molecules”, C.-P.Hsu, M.Head-Gordon, and T.Head-Gordon, in, “Simulation and Theory of Electrostatic Interactions in Solution”, edited by L.R.Pratt and G.Hummer, AIP Conference Proceedings Vol. 492 (American Institute of Physics, New York 1999), pp. 350-358.

[112] “Time-dependent Density Functional Study on the Electronic Excitation Energies of Polycyclic Aromatic Hydrocarbon Radical Cations of Napthalene, Anthracene, Pyrene and Perylene”, S.Hirata, T.J.Lee, and M.Head-Gordon, J. Chem. Phys. 111, 8904-8912 (1999).

[113] “Reaction Field Cavity Optimization:  A Born-Again Born Model for Ionic Hydration”, C.-P. Hsu, M.Head-Gordon and T.Head-Gordon, J. Chem. Phys. 111, 9700-9704 (1999).

[114] “Time-dependent Density Functional Theory within the Tamm-Dancoff Approximation”, S.Hirata and M.Head-Gordon, Chem. Phys. Lett. 314, 291-299 (1999)

[115] “Configuration Interaction Singles, Time-dependent Hartree-Fock, and Time-dependent Density Functional Theory for the Electronic Excited States of Extended Systems”, S.Hirata, M.Head-Gordon and R.J.Bartlett, J. Chem. Phys. 111, 10774-10786 (1999).

[116] “Extracting Polarized Atomic Orbitals from Molecular Orbital Calculations”, M.S.Lee, and M.Head-Gordon, Int. J. Quantum Chem. (Special Issue on Rigorous Computations and Conceptual Interpretations in Quantum Chemistry in Honor of Klaus Ruedenberg), 76, 169-184 (2000).

[117] “Closely Approximating Second Order Moller-Plesset Theory with a Local Triatomics in Molecules Model”, M.S.Lee, P.E.Maslen, and M.Head-Gordon, J. Chem. Phys. 112, 3592-3601 (2000).

[118] “The Imperfect Pairing Approximation”, T. Van Voorhis and M. Head-Gordon, Chem. Phys. Lett. 317, 575-580 (2000).

[119] “An Accurate Local Model for Triple Substitutions in Fourth Order Moller-Plesset Theory and Perturbative Corrections to Singles and Doubles Coupled Cluster Methods”, P.E.Maslen, M.S.Lee and M.Head-Gordon, Chem. Phys. Lett. 319, 205-212 (2000).

[120] “A Non-Orthogonal Approach to Perfect Pairing”, T.Van Voorhis and M.Head-Gordon, J. Chem. Phys. 112, 5633-5638 (2000).

[121] “Absolute and Relative Energies from Polarized Atomic Orbital Self-Consistent Field Calculations and a Second Order Correction: Convergence with Size and Composition of the Secondary Basis”, M.S.Lee and M.Head-Gordon, Proceedings of Computers in Chemistry ’99, Comp. Chem. 24, 295-301 (2000).

[122] “A Second Order Correction to Singles and Doubles Coupled Cluster Methods Based on a Perturbative Expansion of a Similarity-Transformed Hamiltonian”, S.R.Gwaltney and M.Head-Gordon, Chem. Phys. Lett. 323, 21-28 (2000).

[123] “An Improved J Matrix Engine for Density Functional Theory Calculations”, Y.Shao, and M.Head-Gordon, Chem. Phys. Lett. 323, 425-433 (2000).

[124] “Complete Basis Set Extrapolations for Low-lying Triplet Electronic States of Acetylene and Vinylidene”, C.D.Sherrill, E.F.C.Byrd, and M.Head-Gordon, J. Chem. Phys. 113, 1447-1454 (2000).

[125] “Second Order Perturbation Corrections to Singles and Doubles Coupled Cluster Methods: General Theory and Application to the Valence Optimized Doubles Model”, S.R.Gwaltney, C.D.Sherrill, M.Head-Gordon, and A.I.Krylov, J. Chem. Phys. 113, 3548-3560 (2000).

[126] “Excited States Theory for Optimized Orbitals and Valence Optimized Orbitals Coupled-Cluster Doubles Models”, A.I.Krylov, C.D.Sherrill, and M.Head-Gordon, J. Chem. Phys. 113, 6509-6527 (2000).

[127] “Benchmark Variational Coupled Cluster Doubles Results”, T. Van Voorhis and M.Head-Gordon, J. Chem. Phys. 113, 8873-8879 (2000).

[128] “Q-Chem 2.0:  A High Performance Ab Initio Electronic Structure Program Package”, J.Kong, C.A.White, A.I.Krylov, C.D.Sherrill, R.D.Adamson, T.R.Furlani, M.S.Lee, A.M.Lee, S.R.Gwaltney, T.R.Adams, C.Ochsenfeld, A.T.B.Gilbert, G.S.Kedziora, V.A.Rassolov, D.R.Maurice, N.Nair, Y.Shao, N.A.Besley, P.E.Maslen, J.P.Dombroski, H.Daschel, W.Zhang, P.P.Korambath, J.Baker, E.F.C.Byrd, T.Van Voorhis, M.Oumi, S.Hirata, C.-P.Hsu, N.Ishikawa, J.Florian, A.Warshel, B.G.Johnson, P.M.W.Gill, M.Head-Gordon, J.A.Pople, J. Comput. Chem. 21, 1532-1548 (2000).

[129] “The Quadratic Coupled Cluster Doubles Model”, T. Van Voorhis and M.Head-Gordon, Chem. Phys. Lett. 330, 585-594 (2000).

[130] “Tensors in Electronic Structure Theory: Basic Concepts and Applications to Electron Correlation Models”, M. Head-Gordon, M. S. Lee, P.E.Maslen, T. van Voorhis and S. R. Gwaltney, in “Modern Methods and Algorithms of Quantum Chemistry”, edited by J.Grotendorst, NIC Series Volume 3, Second Edition (NIC Directors, Juelich, 2000), pp. 593-638.

[131] “Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene”, C.-P. Hsu, S. Hirata and M. Head-Gordon, J. Phys. Chem. A 105, 451-458 (2001).

[132] “Excitation Energy Transfer in Condensed Media”, C.-P. Hsu, G.R. Fleming, M. Head-Gordon, and T. Head-Gordon, J. Chem. Phys. 114, 3065-3072 (2001).

[133] “Electronic Spectra and Ionization Potentials of a Stable Class of Closed Shell Polycyclic Aromatic Hydrocarbon Cations”, J. L. Weisman, T. J. Lee, and M. Head-Gordon, Spectrochim. Acta A, 57, 931-945 (2001).

[134] “Stripping and bulk CO electro-oxidation at the Pt–electrode interface: Dynamic Monte Carlo simulations”, Chandra Saravanan, N. M. Markovic, M. Head-Gordon, P. N. Ross, J. Chem. Phys. 114, 6402-6412 (2001).

[135] “Efficient Evaluation of the Coulomb Force in Density Functional Theory Calculations”, Y. Shao, C. A. White and M. Head-Gordon, J. Chem. Phys. 114, 6572-6577 (2001).

[136] “A second order correction to the coupled cluster singles and doubles method: CCSD(2)”, S. R. Gwaltney and M. Head-Gordon, J. Chem. Phys. 115, 2014-2021 (2001).

[137] “Two body coupled cluster expansions”, T. Van Voorhis and M. Head-Gordon, J. Chem. Phys. 115, 5033-5040 (2001).

[138] “Calculating the Equilibrium Structure of the BNB Molecule: Real Versus Artifactual Symmetry Breaking”, S.R. Gwaltney and M. Head-Gordon, Phys. Chem. Chem. Phys. 3, 4495-4500 (2001).

[139] “The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies”, E.F.C. Byrd, C.D. Sherrill, and M. Head-Gordon, J. Phys. Chem. A 105, 9736-9747 (2001).

[140] “Connections between coupled cluster and generalized valence bond theories”, T. Van Voorhis and M. Head-Gordon, J. Chem. Phys. 115, 7814-7821 (2001).

[141] “The role of the S1 state of carotenoids in photosynthetic energy transfer: the light harvesting complex II of purple bacteria”, C.-P. Hsu, P.J. Walla, M. Head-Gordon, and G.R. Fleming, J. Phys. Chem. B 155, 11016-11025 (2001).

[142] “On the Origin of Substituent Effects in the Absorption Spectra of Substituted Peroxy Radicals:  Time-Dependent Density Functional Theory Calculations”, J.L. Weisman and M. Head-Gordon, J. Am. Chem. Soc. 123, 11686-11694 (2001).

[143] “Vibrational and Electronic Spectroscopy of the Fluorene Cation”, J. Szczepanski, J. Banisaukas, M. Vala, S. Hirata, R.J. Bartlett, and M. Head-Gordon, J. Phys. Chem. A 106, 63-73 (2002).

[144] “A Perturbative Correction to the Quadratic Coupled Cluster Doubles Method for Higher Excitations”, S. R. Gwaltney, E. F. C. Byrd, T. Van Voorhis, and M. Head-Gordon, Chem. Phys. Lett. 353, 359-367 (2002).

[145] “Highly correlated calculations with a polynomial cost algorithm: a study of the density matrix renormalization group”, G.K.L. Chan and M. Head-Gordon, J. Chem. Phys. 116, 4462-4476 (2002).

[146] “Fast evaluation of a Linear Number of Local Exchange Matrices”, W.Z. Liang, Y. Shao, C. Ochsenfeld, A.T. Bell, and M. Head-Gordon, Chem. Phys. Lett. 358, 43-50 (2002).

[147] “Modeling base voltammetry and CO electrooxidation at the Pt(111)-electrolyte interface: Monte Carlo simulations including anion adsorption”, C. Saravanan, M.T.M. Koper, N.M. Markovic, M. Head-Gordon and P.N. Ross, Phys. Chem. Chem. Phys. 4, 2660-2666 (2002).

[148] “A Geometric Approach to Direct Minimization”, T. van Voorhis and M. Head-Gordon, Mol. Phys. 100, 1713-1721 (2002).

[149] “Parallelization of Analytical Hartree-Fock and Density Functional Theory Hessian Calculations. I. Parallelization of Coupled Perturbed Hartree-Fock Equations”, P.P. Korambath, J. Kong, T.R. Furlani, and M. Head-Gordon, Mol. Phys. 100, 1755-1761 (2002).

[150] “Coupled cluster methods for bond-breaking”, M. Head-Gordon, T. Van Voorhis, S.R. Gwaltney and E.F.C. Byrd, in, “Low-Lying Potential Energy Surfaces”, edited by M.R. Hoffman, and K.G. Dyall (ACS Symposium Series, volume 828, 2002), pp. 93-108.

[151] “Can coupled cluster singles and doubles be approximated by a valence active space model?”, G.J.O. Beran, S.R. Gwaltney, and M. Head-Gordon, J. Chem. Phys. 117, 3040-3048 (2002).

[152] “Tribute to John C. Tully”, M. Head-Gordon and S. Hammes-Schiffer, J. Phys. Chem. B 106, 7961 – 7962 (2002).

[153] “Quadratic coupled-cluster doubles:  implementation and assessment of perfect-pairing optimized geometries”, E.F.C. Byrd, T. Van Voorhis, and M. Head-Gordon, J. Phys. Chem. B 106, 8070-8077 (2002).

[154] “Characterization of the relevant excited states in the photodissociation of CO ligated hemoglobin and myoglobin”, A. Dreuw, B.D. Dunietz, and M. Head-Gordon, J. Am. Chem. Soc. 124, 12070-12071 (2002).

[155] “Geometric direct minimization of Hartree-Fock calculations involving open shell wavefunctions with spin-restricted orbitals”, B.D. Dunietz, T. Van Voorhis and M. Head-Gordon, J. Theor. Comput. Chem. 1, 255-261 (2002).

[156] “Implementation of generalized valence-bond inspired coupled cluster theories”, T. Van Voorhis and M. Head-Gordon, J. Chem. Phys. 117, 9190-9201 (2002).

[157] “Curvy steps for density-matrix based energy minimization: tensor formulation and toy applications”, M. Head-Gordon, Y. Shao, C. Saravanan, and C.A. White, Mol. Phys. 101, 37-44 (2003).

[158] “The spin-flip approach within time-dependent density functional theory: theory and application to diradicals”, Y. Shao, M. Head-Gordon, and A.I. Krylov, J. Chem. Phys. 118, 4807-4818 (2003).

[159] “Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multi-atom blocks”, C. Saravanan, Y. Shao, R. Baer, P.N. Ross, and M. Head-Gordon, J. Comput. Chem. 24, 618-622 (2003).

[160] “Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular orbital and Marcus-Hush theories with experiments”, S.R. Gwaltney, S.V. Rosokha, M. Head-Gordon, and J.K. Kochi, J. Am. Chem. Soc. 125, 3273-3283 (2003).

[161] “Curvy steps for density matrix-based energy minimization: application to large-scale self-consistent-field calculations”, Y. Shao, C. Saravanan, M. Head-Gordon, and C.A. White, J. Chem. Phys. 118, 6144-6151 (2003).

[162] “Time Dependent Density Functional Theory Calculations of Large Compact PAH Cations: Implications for the Diffuse Interstellar Bands” J.L. Weisman, T.J. Lee, F. Salama, and M. Head-Gordon, Astrophys. J. 587, 256-261 (2003).

[163] “Vibrational and electronic spectroscopy of acenaphthylene and its cation”, J. Banisaukas, J. Szczepanski, J. Eyler, M. Vala, S. Hirata, M. Head-Gordon, J. Oomens, G. Meijer and G. von Helden, J. Phys. Chem A 107, 782-793 (2003)

[164] “Characterizing unpaired electrons from the one-particle density matrix”, M. Head-Gordon, Chem. Phys. Lett. 372, 508-511 (2003).

[165] “Exact solution (in a triple zeta, double polarization basis) of the Schrödinger electronic equation for water”, G.K.L. Chan and M. Head-Gordon, J. Chem. Phys. 118, 8851-8854 (2003).

[166] “How diradicaloid is a stable diradical?” Y. Jung and M. Head-Gordon, ChemPhysChem 4, 522-525 (2003).

[167] “Electronic Absorption Spectra of Neutral Perylene (C₂₀H₁₂), Terrylene (C₃₀H₁₆), and Quaterrylene (C₄₀H₂₀) and their Positive and Negative Ions:  Ne Matrix-Isolation Spectroscopy and Time Dependent Density Functional Theory Calculations”, T.M. Halasinski, J.L. Weisman, R. Ruiterkamp, T.J. Lee, F. Salama, and M. Head-Gordon, J. Phys. Chem. A 107, 3660-3669 (2003).

[168] “Local Correlation Models”, M. Head-Gordon, T. Van Voorhis, G. Beran and B. Dunietz, in “Computational Science: ICCS 2003”, Part IV, Lecture Notes in Computer Science, Vol. 2660, pp. 96-102 (2003).

[169] “Initial steps of the photodissociation of the CO-ligated heme group”, B.D. Dunietz, A. Dreuw, and M. Head-Gordon, J. Phys. Chem B 107, 5623-5629 (2003).

[170] “Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions”, G.J.O. Beran, S.R. Gwaltney, and M. Head-Gordon, Phys. Chem. Chem. Phys. 5, 2488-2493 (2003).

[171] “Time-dependent density functional study of the electronic excited states of polycyclic aromatic hydrocarbon radical ions”, S. Hirata, M. Head-Gordon, J. Szczepanski and M. Vala J. Phys. Chem. A 107, 4940-4951 (2003).

[172] “Partitioning Techniques in Coupled Cluster Theory”, S.R. Gwaltney, G.J.O. Beran, and M. Head-Gordon, in “Fundamental World of Quantum Chemistry: A Tribute to the memory of Per-Olov Lowdin”, edited by E. Kryachko and E. Brandas, Kluwer (July, 2003), volume I pp. 433-458.

[173] “Charge-transfer state as possible signature of a zeaxanthin-chlorophyll dimer in the non-photochemical quenching process in green plants”, A. Dreuw, G.R. Fleming and M. Head-Gordon, J. Phys. Chem. B 107, 6500-6503 (2003).

[174] “Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange”, A. Dreuw, J.L. Weisman, and M. Head-Gordon, J. Chem. Phys. 119, 2943-2946 (2003).

[175] “Quantum chemical evidence of an intramolecular charge transfer state in the carotenoid peridinin of peridinin-chlorophyll-protein”, H.M. Vaswani, C.-P. Hsu, M. Head-Gordon and G.R. Fleming, J. Phys. Chem. B 107, 7940-7946 (2003).

[176] “Improved Fermi operator expansion methods for fast electronic structure calculations”, W. Liang, C. Saravanan, Y.Shao, R. Baer, A.T. Bell and M. Head-Gordon, J. Chem. Phys. 119, 4117-4125 (2003).

[177] “Chlorophyll fluorescence quenching by xanthophylls”, A. Dreuw, G.R. Fleming, and M. Head-Gordon, Phys. Chem. Chem. Phys. 5, 3247-3256 (2003).

[178] “Controlling the extent of diradical character by utilizing neighboring group interactions”, Y. Jung and M. Head-Gordon, J. Phys. Chem. A 107, 7475-7481 (2003).

[179] “Electro-oxidation of CO on Pt-based electrodes simulated by electronic structure calculations”, C. Saravanan, B.D. Dunietz, N.M. Markovic, G.A. Somorjai, M. Head-Gordon and P.N. Ross, J. Electroanal. Chem. 554-555, 459-465 (2003)

[180] “Manifestations of symmetry-breaking in self-consistent field electronic structure calculations”, B.D. Dunietz and M. Head-Gordon, J. Phys. Chem A 107, 9160-9167 (2003).

[181] “Reply to comment on characterizing unpaired electrons from the one-particle density matrix”, M. Head-Gordon, Chem. Phys. Lett. 380, 488-489 (2003).

[182] “Are both symmetric and buckled dimers on Si(100) minima?  Density functional and multireference perturbation theory calculations”, Y. Jung, Y. Shao, M.S. Gordon, D.J. Doren and M. Head-Gordon, J. Chem. Phys 119, 10917-10923 (2003).

[183] “Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials”, W. Liang, R. Baer, C. Saravanan, Y. Shao, A.T. Bell, and M. Head-Gordon, J. Comput. Phys. 194, 575-587 (2004).

[184] “Aromaticity of 4-membered ring 6p-electron systems: N2S2 and Li2C4H4”, Y. Jung, T. Heine, P.v.R. Schleyer and M. Head-Gordon, J. Am. Chem. Soc. 126, 3132-3138 (2004).

[185] “Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bateriochlorin and bacteriochlorophyll-spheroidene complexes”, A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007-4016 (2004).

[186] “Density functional theory investigations of the direct oxidation of methane on a Fe-exchanged zeolite”, W.Z. Liang, A.T. Bell, M. Head-Gordon and A.K. Chakraborty, J. Phys. Chem. B 108, 4362-4368 (2004).

[187] “Approaching the basis set limit in density functional theory calculations using dual basis sets without diagonalization”, W.Z. Liang and M. Head-Gordon, J. Phys. Chem. A 108, 3206-3210 (2004).

[188] “What is the nature of the long bond in the (TCNE)₂^(2-) p dimer?”, Y. Jung and M. Head-Gordon, Phys. Chem. Chem. Phys. 6, 2008-2011 (2004).

[189] “John A. Pople (1925-2004): Remembrance”, P.M.W. Gill, M.S. Gordon, M. Head-Gordon and L. Radom, J. Chem. Phys. 120, 9445 (2004).

[190] “The spin-dependence of the spatial size of Fe(II) and the structure of Fe(II)-porphyrins”, J.M. Ugalde, B. Dunietz, A. Dreuw, M. Head-Gordon and R.J. Boyd, J. Phys. Chem. B 108, 4653-4657 (2004)

[191] “An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations”, W. Liang and M. Head-Gordon, J. Chem. Phys. 120, 10379-10384 (2004).

[192] “Extracting dominant pair correlations from many-body wavefunctions”, G.J.O. Beran and M. Head-Gordon, J. Chem. Phys. 121, 78-88 (2004).

[193] “Initiation of electro-oxidation of CO on Pt-based electrodes at full coverage conditions simulated by ab initio electronic structure calculations”, B.D. Dunietz, N. Markovic, P.N. Ross and M. Head-Gordon, J. Phys. Chem B 108, 9888-9892 (2004).

[194] “Intermolecular π-to-π bindings between stacked aromatic dyads.  Experimental and theoretical binding energies and NIR optical transitions for phenalenyl radical/radical versus radical/cation dimerization”, David Small, Vladimir Zaitsev, Yousung Jung, Sergiy V. Rosokha, Martin Head-Gordon and Jay K. Kochi, J. Am. Chem. Soc. 126, 13850-13858 (2004).

[195] “An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: Applications to localized occupied orbitals”, J.E. Subotnik, Y. Shao, W. Liang and M. Head-Gordon, J. Chem. Phys. 121, 9220-9229 (2004).

[196] “An orbital-based definition of radical and multi-radical character”, A.D. Dutoi, Y. Jung, and M. Head-Gordon, J. Phys. Chem. A 108, 10270-10279 (2004).

[197] “Scaled opposite spin second order Møller-Plesset correlation energy:  An economical electronic structure method”, Y. Jung, R. Lochan, A.D. Dutoi, and M. Head-Gordon, J. Chem. Phys. 121, 9793-9802 (2004).

[198] “Curvy steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories”, John M. Herbert and M. Head-Gordon, J. Chem. Phys. 121, 11542-11556 (2004).

[199] “Ultra-fast photo-initiated long-range electron transfer in cyclophane-bridged zincporphyrin-quinone complexes via conical intersections”, A. Dreuw, G.A. Worth, M. Head-Gordon, and L.S. Cederbaum, J. Phys. Chem. B 108, 19049-19055 (2004)

[200] “Electronic transitions in the infrared: Matrix isolation spectroscopy and electronic structure theory calculations on polyacenes and dibenzopolyacenes”, J.L. Weisman, A. Mattioda, T.J. Lee, D.M. Hudgins, L.J. Allamandola, C.W. Bauschlicher Jr. and M. Head-Gordon, Phys. Chem. Chem. Phys. 7, 109-118 (2005).

[201] “A localized basis that allows fast and accurate second order Moller-Plesset calculations”, J.E. Subotnik and M. Head-Gordon, J. Chem. Phys. 122, 034109 (2005) (9 pages).

[202] “Accurate local approximations to the triples correlation energy:  Formulation and implementation of 5^th order scaling models”, Paul E. Maslen, Anthony D. Dutoi, Michael S. Lee, Yihan Shao, and M. Head-Gordon, Mol. Phys. 103, 425-438 (2005).

[203] “Viscosity of the aqueous liquid/vapor interfacial region.  2D electrochemical measurements with a piperidine nitroxy radical probe”, D.G. Wu, A.D. Malec, M. Head-Gordon, and M. Majda, J. Am. Chem. Soc. 127, 4490-4496 (2005).

[204] “Auxiliary basis expansions for large-scale electronic structure calculations”, Y. Jung, A. Sodt, P.M.W. Gill and M. Head-Gordon, Proc. Nat. Acad. USA 102, 6692-6697 (2005).

[205] “Calculation of electron detachment energies for water cluster anions: An appraisal of electronic structure methods, with application to (H2O)20- and (H2O)24-”, J.M. Herbert and M. Head-Gordon, J. Phys. Chem. A 109, 5217-5229 (2005).

[206] “Reply to comment on: Curvy steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories”, J.M. Herbert and M. Head-Gordon, J. Chem. Phys. 123, 027102 (2005) (2 pages).

[207] “Nitrogen activation via 3-coordinate molybdenum complexes: Comparison of density functional theory performance with wave function based methods”, D.C. Graham, G.J.O. Beran, M. Head-Gordon, G. Christian, R. Stranger, and B.F. Yates, J. Phys. Chem. A 109, 6762-6772 (2005).

[208] “Scaled opposite spin second order Moller-Plesset theory with improved physical description of long-range dispersion interactions”, R.C. Lochan, Y. Jung, and M. Head-Gordon, J. Phys. Chem. A 109, 7598-7605 (2005).

[209] “Decay behavior of least-squares expansion coefficients”, P.M.W. Gill, A.T.B. Gilbert, S.W. Taylor, G. Friesecke, and M. Head-Gordon, J. Chem. Phys. 123, 061101 (2005)

[210] “Search for stratospheric bromine reservoir species: theoretical study of the photostability of mono-, tri-, and pentacoordinated bromine compounds”, T.J. Lee, C.N. Mejia, G.J.O. Beran, and M. Head-Gordon, J. Phys. Chem. A 109, 8133-8139 (2005).

[211] “A local correlation model that yields intrinsically smooth potential energy surfaces”, J.E. Subotnik and M. Head-Gordon, J. Chem. Phys. 123, 064108 (2005).

[212] “Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation”, J.M. Herbert and M. Head-Gordon, Phys. Chem. Chem. Phys. 7, 3269-3275 (2005)

[213] “Fast electronic structure methods for strongly correlated molecular systems”, M. Head-Gordon,  G.J.O. Beran, A. Sodt, and Y. Jung, J. Phys.: Conf. Ser. 16, 233-242 (2005).

[214] “Simulated quantum computation of molecular energies”, A. Aspuru-Guzik, A.D. Dutoi, P.J. Love and M.Head-Gordon, Science 309, 1704-1707 (2005).

[215] “A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational  Energies”, R.A. DiStasio Jr, Y. Jung, and M. Head-Gordon, J. Chem. Theor. Comput. 1, 862-876 (2005).

[216] “Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants”, A. Dreuw, G.R. Fleming and M. Head-Gordon, Biochem. Soc. Trans. 33, 858-862 (2005).

[217] “Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates”, J.E. Subotnik, A.D. Dutoi, and M. Head-Gordon, J. Chem. Phys. 123, 114108 (2005) (9 pages).

[218] “Density functional study of the mechanism of the catalytic activity of vanadate/PCA/H2O2 reagent”, R.Z. Khaliullin, A.T. Bell, and M. Head-Gordon, J. Phys. Chem. B 109, 17984-17992 (2005).

[219] “Unrestricted perfect pairing: The simplest wave-function-based model chemistry beyond mean field”, G.J.O. Beran, B. Austin, A. Sodt, and M. Head-Gordon, J. Phys. Chem. A 109, 9183-9192 (2005)

[220] “Single reference ab initio methods for the calculation of excited states of large molecules”, A. Dreuw and M. Head-Gordon, Chem. Rev. 105, 4009-4037 (2005).

[221] “An efficient approach for self-consistent field energy and energy second derivatives in the atomic orbital basis”, W.-Z. Liang, Y. Zhao, and M. Head-Gordon, J. Chem. Phys. 123, 194106 (2005).

[222] “Characterizing the dimerizations of phenalenyl radicals by ab initio calculations and experiments:  s-bond formation vs resonance p-stabilization”, D. Small, S.V. Rosokha, J.K. Kochi and M. Head-Gordon, J. Phys. Chem. A 105, 11261-11267 (2005).

[223] “Accuracy and limitations of second order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters”, J.M. Herbert and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 68-78 (2006).

[224] “Efficient evaluation of the error vector in the direct inversion in the iterative subspace scheme”, R.Z. Khaliullin, M. Head-Gordon and A.T. Bell, Chem. Phys. Lett. 418, 359-360 (2006).

[225] “Steric modulations in the reversible dimerizations of phenalenyl radicals via unusually weak p- and s- carbon-centered bonds”, V. Zaitsev, S.V. Rosokha, M. Head-Gordon, and J.K. Kochi, J. Org. Chem. 71, 520-526 (2006).

[226] “A fast implementation of perfect pairing and imperfect pairing using the resolution of the identity approximation”, A. Sodt, G.J.O. Beran, Y. Jung, B. Austin, and M. Head-Gordon, J. Chem. Theor. Comput. 2, 300-305 (2006).

[227] “Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics and orbital interactions”, R.C. Lochan and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 1357-1370 (2006).

[228] “Second order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations”, G.J.O. Beran, M. Head-Gordon, and S.R. Gwaltney, J. Chem. Phys. 124, 114107 (2006) (15 pages).

[229] “The localizability of valence space electron-electron correlations in pair-based coupled cluster models”, G.J.O. Beran and M. Head-Gordon, Mol. Phys. 104, 1191-1206 (2006).

[230] “Self-interaction error of local density functionals for alkali halide dissociation”, A.D. Dutoi, and M. Head-Gordon, Chem. Phys. Lett. 422, 230-233 (2006).

[231] “Mulliken–Hush elucidation of the encounter (precursor) complex in intermolecular electron transfer via self–exchange of tetracyanoethylene anion-radical”, S.V. Rosokha, M.D. Newton, M. Head-Gordon and J.K. Kochi, Chem. Phys. 324, 117-128 (2006)

[232] “Ab initio quantum chemistry calculations on the electronic structure of the heavier alkyne congeners: diradical character and reactivity”, Y. Jung, M. Brynda, P.P. Power and M. Head-Gordon, J. Am. Chem. Soc. 128, 7185-7192 (2006)

[233] “An efficient self-consistent field method for large systems of weakly interacting components”, R.Z. Khaliullin, M. Head-Gordon and A.T. Bell, J. Chem. Phys. 124, 204105 (2006) (pages)

[234] “A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer”, Y. Jung and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 2831-2840 (2006).

[235] “Advances in methods and algorithms in a modern quantum chemistry program package”, Yihan Shao, Laszlo Fusti Molnar, Yousung Jung, Jörg Kussmann, Christian Ochsenfeld, Shawn T. Brown, Andrew T.B. Gilbert, Lyudmila V. Slipchenko, Sergey V. Levchenko, Darragh P. ONeill, Robert A. DiStasio Jr, Rohini C. Lochan, Tao Wang, Gregory J.O. Beran, Nicholas A. Besley, John M. Herbert, Ching Yeh Lin, Troy Van Voorhis, Siu Hung Chien, Alex Sodt, Ryan P. Steele, Vitaly A. Rassolov, Paul E. Maslen, Prakashan P. Korambath, Ross D. Adamson, Brian Austin, Jon Baker, Edward F. C. Byrd, Holger Dachsel, Robert J. Doerksen, Andreas Dreuw, Barry D. Dunietz, Anthony D. Dutoi, Thomas R. Furlani, Steven R. Gwaltney, Andreas Heyden, So Hirata, Chao-Ping Hsu, Gary Kedziora, Rustam Z. Khalliulin, Phil Klunzinger, Aaron M. Lee, Michael S. Lee, WanZhen Liang, Itay Lotan, Nikhil Nair, Baron Peters, Emil I. Proynov, Piotr A. Pieniazek, Young Min Rhee, Jim Ritchie, Edina Rosta, C. David Sherrill, Andrew C. Simmonett, Joseph E. Subotnik, H. Lee Woodcock III, Weimin Zhang, Alexis T. Bell, Arup K. Chakraborty, Daniel M. Chipman, Frerich J. Keil, Arieh Warshel, Warren J. Hehre, Henry F. Schaefer III, Jing Kong, Anna I. Krylov, Peter M. W. Gill and Martin Head-Gordon, Phys. Chem. Chem. Phys. 8, 3172-3191 (2006)

[236] “Analytical gradient of restricted second order Møller-Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex”, Y.M. Rhee, R.A. DiStasio Jr., R.C. Lochan, and M. Head-Gordon, Chem. Phys. Lett. 426, 197-203 (2006).

[237] “Comment on: “failure of time-dependent density functional methods for excitations in spatially separated systems” by W. Hieringer and A. Görling”, A. Dreuw and M. Head-Gordon, Chem. Phys. Lett. 426, 231-233 (2006).

[238] “On the nature of unrestricted orbitals in variational active space wavefunctions”, G.J.O. Beran and M. Head-Gordon, J. Phys. Chem. A 110, 9915-9920 (2006)

[239] “Dual basis second order Møller-Plesset theory: a reduced cost reference for correlation calculations”, R.P. Steele, R.A. Distasio Jr., Y. Shao, J. Kong and M. Head-Gordon, J. Chem. Phys. 125, 074108 (2006).

[240] “A near linear-scaling smooth local coupled cluster algorithm for electronic structure”, J.E. Subotnik, A. Sodt, and M. Head-Gordon, J. Chem. Phys. 125, 074116 (2006)

[241] “First-principles, quantum mechanical simulation of electron solvation by a water cluster”, J.M. Herbert and M. Head-Gordon, Proc. Nat. Acad. USA 103, 14282-14287 (2006)

[242] “Charge penetration and the origin of large O-H vibrational redshifts in hydrated-electron clusters”, J.M. Herbert and M. Head-Gordon, J. Am. Chem. Soc. 128, 13932 (2006).

[243] “Linear scaling density fitting”, A.Sodt, J.E. Subotnik, and M. Head-Gordon, J. Chem. Phys. 125, 194109 (2006) (9 pages).

[244] “Dual basis analytic gradients I:  Self-consistent field theory”, R.P. Steele, Y. Shao, R.A. Distasio Jr, and M. Head-Gordon, J. Phys. Chem. A 110, 13915-13922 (2006).

[245] “An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis” R.A. DiStasio Jr., R.P. Steele, Y.M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839-859 (2007).

[246] “On the T-shaped structures of the benzene dimer”, R.A. DiStasio Jr, G. Von Helden, R.P. Steele, and M. Head-Gordon, Chem. Phys. Lett. 437, 277-283 (2007).

[247] “Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission”, Y.M. Rhee, T.J. Lee, M.S. Gudipati, L.J. Allamandola, and M. Head-Gordon, Proc. Nat. Acad. USA 104, 5274-5278 (2007).

[248] “Quartic scaling analytical gradient of scaled opposite spin second order Møller-Plesset Perturbation theory”, R.C. Lochan, Y. Shao, and M. Head-Gordon, J. Chem. Theory Comput. 3, 988-1003 (2007).

[249] “Fast evaluation of scaled opposite spin second order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity”, Y. Jung, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 1953-1964 (2007).

[250] “Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes”, Erika A. Cobar, Rustam Z. Khalliulin, Robert G. Bergman, and Martin Head-Gordon, Proc. Nat. Acad. USA 104, 6963-6968 (2007).

[251] “Orbital-optimized opposite-spin second order correlation: an economical method to improve the description of open-shell molecules”, R.C. Lochan and M. Head-Gordon, J. Chem. Phys. 126, 164101 (2007)

[252] “Optimized spin-component scaled second order Moller-Plesset perturbation theory for intermolecular interaction energies”, R.A. DiStasio Jr., and M. Head-Gordon, Mol. Phys. 105, 1073-1083 (2007).

[253] “Scaled second order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods”, Y.M. Rhee and M. Head-Gordon, J. Phys. Chem. A 111, 5314-5326 (2007).

[254] “A correction to constrained CCSD models based on the 2^nd order coupled cluster moment”, D.W. Small, and M. Head-Gordon, J. Chem. Phys. 127, 064102 (2007).

[255] “Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals”, R.Z. Khaliullin, E.A. Cobar, R.C. Lochan, A.T. Bell and M. Head-Gordon, J. Phys. Chem. A 111, 8753-8765 (2007).

[256] “Theoretical study of solvent effects on the thermodynamics of Iron(III) [Tetrakis(pentafluorophenyl)]porphyrin Chloride Dissociation”, R.Z. Khaliullin, M. Head-Gordon, and A.T. Bell, J. Phys. Chem. B. 111, 10992-10998 (2007)

[257] “Localized orbital theory and ammonia triborane”, J.E. Subotnik, A. Sodt and M. Head-Gordon, Phys. Chem. Chem. Phys. 9, 5522-5530 (2007).

[258] “Dual basis self-consistent field methods: 6-31G* calculations with a minimal 6-4G primary basis”, R.P. Steele and M. Head-Gordon, Mol. Phys. 105, 2455-2473 (2007).

[259] “The analytical gradient of dual basis resolution-of-the-identity second order Moller-Plesset perturbation theory”, R.A. DiStasio Jr., R.P. Steele, and M. Head-Gordon, Mol. Phys. 105, 2731-2742 (2007).

[260] “Symmetry-breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods”, K.V. Lawler, G.J.O. Beran, and M. Head-Gordon, J. Chem. Phys. 128, 024107 (2008) (13 pages).

[261] “The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces”, J.E. Subotnik, A. Sodt and M. Head-Gordon, J. Chem. Phys. 128, 034103 (2008) (12 pages).

[262] “Hartree-Fock exchange computed using the atomic resolution of the identity approximation”, A. Sodt and M. Head-Gordon. J. Chem. Phys. (in press, 2008).

[263] “Central moments in quantum chemistry”, D.W. Small and M. Head-Gordon, Int. J. Quantum Chem. (in press, 2008)

[264] “Systematic optimization of long-range corrected hybrid density functionals”, Jeng-Da Chai and M. Head-Gordon, J. Chem. Phys. (in press, 2008).

[265] “A two-parameter Coulomb attenuator with a cutoff radius for two-electron repulsion integrals: the effect of attenuation on correlation energies”, A.D. Dutoi and M. Head-Gordon, J. Phys. Chem A (in press for Bill Lester Special Issue, 2008).

[266] “Near infrared spectroscopy of nitrogenated polycyclic aromatic hydrocarbon cations from 0.7 to 2.5 micrometers”, A.L. Mattioda, L. Rutter, J. Parkhill, M. Head-Gordon, T.J. Lee, and L.J. Allamandola, Astrophys. J. (in press, 2008).

[267] “A Delicate Electronic Balance between Metal and Ligand in [Cu-P-Cu-P] Diamondoids: Oxidation State Dependent Plasticity and the Formation of a Singlet Diradical”, Y.M. Rhee and M. Head-Gordon, J. Am. Chem. Soc. (in press, 2008)