Publications of Mark S. Gordon as of 18th Jun. 2013

Supplementary Material for selected publications

490. D.D. Kemp and M.S. Gordon, "Aqueous Solvation of Bihalide Ions", J. Phys. Chem. A, 114, 1298 (2010).

491. D.D. Kemp, J. Rintelman, M.S. Gordon, and J.H. Jensen, "Exchange Repulsion between Effective Fragment Potentials and Ab Initio Molecules", Theor. Chem. Accts., Theor. Chem. Accts., 125, 481 (2010).

492. S.R. Pruitt, D.G. Fedorov, K. Kitaura, and M.S. Gordon, "Open-Shell Formulation of the Fragment Molecular Orbital Method", J. Comp. Theoret. Chem., 6, 1 (2010).

493. C.W. Harmon, R.L. Grimm, T.M. McIntire, M.D. Peterson, B. Njegic, V.M. Angel, A. Alshawa, J.S. Underwood, D.J. Tobias, R.B. Gerber, M.S. Gordon, J.C. Hemminger, and S.A. Nizkorodov, "Hygroscopic Growth and Deliquescence of NaCl Nanoparticles Mixed with Surfactant SDS", J. Phys. Chem. B, 114, 2435 (2010).

494. Y. Ge, M.S. Gordon, F. Battaglia, and R.O. Fox, "Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 3. Reaction Rate Constants", J. Phys. Chem. A, 114, 2384 (2010).

495. A. Asadchev, V. Allada, J. Felder, B.M. Bode, T.L. Windus, and M.S. Gordon, "Uncontracted Rys Quadrature Implementation of up to g Functions on Graphical Processing Units", J. Comp. Theor. Chem., 6, 696 (2010).

496. B. Njegic, J.D. Raff, B.J. Finlayson-Pitts, M.S. Gordon, and R.B. Gerber, "A Catalytic Role for Water in Atmospheric Production of ClNO?" J. Phys. Chem. A, 114, 4609 (2010).

497. P. Arora, L.V. Slipchenko, S.P. Webb, A. DeFusco, and M.S. Gordon, "Solvent-Induced Frequency Shifts: Configuration Interaction Singles combined with the Effective Fragment Potential Method, J. Phys. Chem. A, 114, 6742 (2010).

498. L.B. Roskop and M.S. Gordon, "An ORMAS-SCF Study of Silicon (100) Surface Clusters", J. Phys Chem. A, 114, 8817 (2010).

499. P. Arora, W. Li, P. Piecuch, J.W. Evans, M. Albao, and M.S. Gordon, "Diffusion of atomic oxygen on the Si(100) surface", J. Phys. Chem. C, 114, 12649 (2010).

500. G. Schoendorff, W.A. de Jong, M.S. Gordon, and T.L. Windus, "Computational Studies on the Competition Between Nitrile and Water Ligands in Uranyl Complexes", J. Phys. Chem., 114, 8902 (2010).

501. J.L. Hodgson, L.B. Roskop, M.S. Gordon, C.Y. Lin, and M.L. Coote, "Side Reactions of Nitroxide Mediated Polymerization: N-O vs. O-C Cleavage of Alkoxyamines", J. Phys. Chem. A, 114, 10458 (2010).

502. K. Hanson, L. Roskop, P.I. Djurovich, F. Zahariev, M.S. Gordon, and M.E. Thompson, "A paradigm for blue- or red-shifted absorption/emission depending on the site of "~H~Rextension as exemplified in the photophysics of 1,3-bis( 2-pyridylimino)isoindolate Platinum(II) chloride and others?], J. Am. Chem. Soc., 132, 16247 (2010).

503. D. Ghosh, D. Kosenko, V. Vanovschi, C.F. Williams, J.M. Herbert, M.S. Gordon, M.W. Schmidt, L.V. Slipchenko, and A.I. Krylov, "Non-covalent interactions in extended systems described by the Effective Fragment Potential method: The ory and application to nucleobase oligomers", J. Phys. Chem. A, 114, 12739 (2010).

504. T. Nagata, D.G. Fedorov, K. Kitaura, and M.S. Gordon, "A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chig nolin", J. Chem. Phys., 134, 034110 (2011).

504. S.S. Xantheas and M.S. Gordon, "A Tribute to Klaus Ruedenberg.", J. Phys. Chem. A, 114, 8489 (2010).

505. T. Nagata, D.G. Fedorov, K. Kitaura, and M.S. Gordon, "A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin?", J. Chem. Phys., 134, 034110 (2011).

506. . N. Minezawa, N. De Silva, F. Zahariev, and M.S. Gordon, "Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method. Application to excited-state molecular dynamics simulations?", J. Chem. Phys., 134, 054111 (2011).

507. . Q.A. Smith and M.S. Gordon, "The Electron Affinity of Al13. A Correlated Electronic Structure Study?", J. Phys. Chem. A, 115, 899 (2011).

508. M.S. Gordon, L. Roskop, and A. Devarajan, "Perspective on The Restricted Active Space Self-Consistent Field Method, Implemented with a Split-Graph Unitary Group Approach?", Int. J. Quantum Chem., in press.

509. T. Kudo, T. Taketsugu, and M.S. Gordon, "Ab Initio Molecular Dynamics Study of H2 Formation Inside POSS Compounds?~@~], J. Phys. Chem. A, 115, 2679 (2011).

510. T. Nagata, K. Brorsen, D.G. Fedorov, K. Kitaura, and M.S. Gordon, "Analytic energy gradient in the fragment molecular orbital method?~@~], J. Chem. Phys., 134, 124115 (2011).

511. N. De Silva, B. Njegic, and M.S. Gordon, "Anharmonicity in M+---H2 Complexes?", J. Phys. Chem., 115, 3272 (2011).

512. A. DeFusco and M.S. Gordon, "Solvent-Induced Shifts in the Electronic Spectra of Uracil?", J. Phys. Chem. A, 115, 4574 (2011).

513. Q.T. Smith, M.S. Gordon, and L.V. Slipchenko, "Benzene-Pyridine Interactions Predicted by the Effective Fragment Potential Method?", J. Phys. Chem. A, 115, 4598 (2011).

514. N. Minezawa and M.S. Gordon, "Photoisomerization of Stilbene: A Spin-Flip Density Functional Approach?", J. Phys. Chem., A115, 7901 (2011).

515. L. Roskop and M.S. Gordon, "Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions ?", J. Chem. Phys., 135, 044101 (2011).

516. S. Nedd, C.-H. Tsai, I.I. Slowing, M. Pruski, and M.S. Gordon, "Using a Reactive Force Field to Correlate Mobilities Obtained from Solid-State 13C NMR on MesoporousSilica Nanoparticle Systems", J. Phys. Chem. C, 115, 16333 (2011).

517. G. Schoendorff, W.A. de Jong, M.J. Van Stipdonk, J.K. Gibson, D. Rios, M.S. Gordon, and T.L. Windus, "On the Formation of Hypercoordinated Uranyl Complexes", Inorg. Chem., 50, 8490 (2011).

518. S. Sok, S. Y. Willow, F. Zahariev, and M.S. Gordon, "Solvent-Induced Shift of the Lowest Singlet pi-pi* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method", J. Phys. Chem. A, 115, 9801 (2011).

519. Q.A. Smith, M.S. Gordon, and L.V. Slipchenko, "An Effective Fragment Potential Study of the Interaction of DNA Bases", J. Phys. Chem. A, 115, 11269 (2011).

520. A. DeFusco, N. Minezawa, L. Slipchenko, F. Zahariev, and M.S. Gordon, "Modeling Solvent Effects on Electronic Excited States", J. Phys. Chem. Lett. (Invited Perspective), 2, 2184 (2011).

521. A. Devarajan, T.L. Windus, and M.S. Gordon, "Implementation of Dynamical Nucleation Theory Effective Fragment Potentials (DNTEFP) method for modeling aerosol chemistry", J. Phys. Chem. A, 115, 13987 (2011).

522. L. Roskop, J.W. Evans, and M.S. Gordon, "The adsorption and diffusion of gallium adatoms on the Si(100)-2x1 reconstructed surface: An MCSCF study utilizing molecular surface clusters", J. Phys. Chem. C, 115, 23488 (2011).

523. S. Sok and M.S. Gordon, "A dash of protons: A theoretical study on the hydrolysis mechanism of 1-substituted sialtranes and their protonated analogs", Comp. Theor. Chem., 987, 2 (2012).

524. M.S. Gordon, D.G. Fedorov, S.R Pruitt, and L.V. Slipchenko, "Fragmentation Methods: A Route to Accurate Calculations on Large Systems", Chem. Rev, 112, 632 (2012) (INVITED).

525. P.J. Carlson, S. Bose, D.W. Armstrong, T. Hawkins, M.S. Gordon and J.W. Petrich, "Structure and Dynamics of the 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN) High Energy Ionic Liquid System", J. Phys. Chem. B, 116, 503 (2012)

526. G.D. Fletcher, D.G. Fedorov, S.R. Pruitt, T.L. Windus and M.S. Gordon, "Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method", J. Chem. Theor. Comp., 8, 75 (2012).

527. S. Markutsya, Y. Kholod, A. Devarajan, T.L. Windus, M.S. Gordon, and M.H. Lamm, "A coarse-grained model for β-D-glucose based on force matching", Thee or. Chem. Accts., 131, 1 (2012).

528. Sarom Leang, Federico Zahariev, and M.S. Gordon, "Benchmarking the performance of time-dependent density functional methods", J. Chem. Phys., 136, 104101 (2012)==> Most downloaded JCP paper in 2012.

529. S.R. Pruitt, M.A. Addicoat, M.A. Collins, and M.S. Gordon, "Fragment Molecular Orbital and Systematic Molecular Fragmentation Methods Applied to Water Clusters", PCCP, 14, 7752 (2012) (INVITED).

530. A. Asadchev and M.S. Gordon, "Mixed Precision Evaluation of Two-Electron Integrals by Rys Quadrature", Comp. Phys. Comm., 183, 1563 (2012).

531. S. Nedd, N.J. DeYonker, A.K. Wilson, P. Piecuch, and M.S. Gordon, "Incorporating a Completely Renormalized Coupled Cluster Approach into a Composite Method for Thermodynamic Properties and Reaction Paths", J. Chem. Phys., 136, 144109 (2012).

532. K. Hansen, L. Roskop, N. Patel, L. Griffe, P.I. Djurovich, M.S. Gordon, and M.E. Thompson, "Photophysical and Electrochemical Properties of 1,3-bis (2-pyridylimino) isoindolate Platinum(II) Derivatives", JCS Dalton Transactions, 41, 8648 (2012).

533. S.R. Pruitt, D.G. Fedorov, and M.S. Gordon, "Geometry Optimizations of Open Shell Systems with the Fragment Molecular Orbital Method", J. Phys. Chem. A, 116, 4965 (2012).

534. Q.A. Smith, K. Ruedenberg, M.S. Gordon, and L.V. Slipchenko, "The dispersion interaction between quantum mechanics and effective fragment potential molecules", J. Chem. Phys., 136, 244107 (2012).

535. N. Minezawa and M.S. Gordon, "Optimizing conical intersections of solvated molecules: The combined spin-flip density functional theory/effective fragment potential method", J. Chem. Phys., 137, 034116 (2012).

536. A. Asadchev and M.S. Gordon, "New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock", J. Chem. Theory Comp., 8, 4166 (2012).

537. D.-J. Liu, D.M. Ackerman, X. Guo, M.A. Albao, L. Roskop, M.S. Gordon, and J.W. Evans, "Morphological Evolution during Growth and Erosion on Vicinal Si(100) Surfaces: From Electronic Structure Analyses to Atomistic and Coarse-Grained Modeling", Mater. Res. Soc. Symp. Proc., 1411 (2012)

538. K.Brorsen, N. Minezawa, F. Xu, T.L. Windua, and M.S. Gordon, "Fragment molecular orbital dynamics with the fully analytic gradient.", J. Chem. Comp. Theory, 8, 5008 (2012).

539. A. Gaenko, T.L. Windus, M. Sosonkina and M.S. Gordon, "Design and Implementation of Scientific Software Components to Enable Multi-scale Modeling: The Effective Fragment Potential (QM/EFP) Method", J. Chem. Comp. Theory, 9, 222 (2012).

540. P. Xu, B.T. Nguyen, and M.S. Gordon, "Theoretical Study of the Binding of Silane (SiH4) with Borane (BH3), Diborane (B2H6) and Boron Tricholoride (BCl3): The Role of Core-electron Correlation", J. Phys. Chem A, 116, 11668 (2012).

541. N. De Silva, B. Njegic and M.S. Gordon, "Anharmonicity of Weakly Bound Li+---(H2)n (n=1-3) Complexes", J. Phys. Chem. A, 116, 11248 (2012).

542. D. Rios, G. Schoendorff, M.J. Van Stipdonk, M.S. Gordon, T.L. Windus, J.K. Gibson, and W. A. de Jong, "Roles of Acetone and Diacetone Alcohol In Coordination and Dissociation Reactions of Uranyl Complexes", Inorg. Chem., 51, 12768 (2012).

543. M.S. Gordon, Q.A. Smith, P.Xu, and L.V. Slipchenko, "Accurate First Principles Model Potentials for Intermolecular Interactions", Ann. Rev. Phys Chem., 64, 2013.

544. L. Roskop, D.G. Fedorov, and M.S. Gordon, "Diffusion in silica mesoporous molecular sieves modeled with the fragment molecular orbital method", Mol. Phys., 111, 1622 (2013).

545. S.R. Pruitt, C. Steinmann, J.H. Jensen, and M.S. Gordon, "A Fully Integrated Fragment Molecular Orbital/Effective Fragment Potential Method", J. Chem. Theory Comp., 9, 2235 (2013) → 8th most downloaded paper in 2013

546. M.W. Schmidt and M.S. Gordon, "The Decomposition of Hydrazine in the Gas Phase and over an Iridium Catalyst", Z. Phys. Chem., 227, 1301 (2013).

547. L. Kocia, S. Young, Y. Kholod, M. Gordon, M. Fayer, and A. Rappe, "Theoretical Examination of Picosecond Phenol Migration Dynamics in Phenylacetylene Solution", Chem. Phys., 422, 175 (2013).

548. S. Markutsya, A. Devarajan, J.Y. Baluyut, T.L. Windus,M.S. Gordon, and M.H. Lamm, "Evaluation of Coarse-Grained Mapping Schemes for Polysacchararide Chains in Cellulose", J. Chem. Phys., 138, 214018 (2013).

549. F. Zahariev, S.S. Leang, and M.S. Gordon, "On the functional derivatives of meta-generalized gradient approximation (meta-GGA) typ exchange correlation functionals", J. Chem. Phys., 138, 244108 (2013).

550. N. DeSilva, S.Y. Willow and M.S. Gordon, "Solvent Induced Shifts in the UV Spectrum of Amides", J. Phys. Chem. A, 117, 11847 (2013)

551. N. DeSilva, N. Minezawa, and M.S. Gordon, "Excited State Hydrogen Atom Transfer Reaction in Solvated 7-Hydroxy-4-Methyl Coumarin", J. Phys. Chem. B, 138, 15386 (2013)

552. S.R. Pruitt, S.S. Leang, P. Xu, D.G. Fedorov and M.S. Gordon, "Hexamers and Whichamers: Which Hex do you Choose?", Computational and Theoretical Chemistry, 1021, 70 (2013) (Invited).

553. A. Asadchev and M.S. Gordon, "A Fast and Flexible Coupled Cluster Approach", J. Chem. Theory. Comp., 9, 3385 (2013)

554. A. Devarajan, S. Markutsya, M.H. Lamm, X. Cheng, J.C. Smith, J.Y. Baluyut, Y. Kholod, M.S. Gordon, and T.L. Windus, "Ab Initio Molecular Dynamics Study of Molecular Interactions in a Cellulose Ia Microfiber", J. Phys. Chem. B, 117, 10430(2013)

555. K. Yan, J. Duchimaza Heredia, A. Ellern, M.S. Gordon, and A. Sadow, "Lewis base mediated β-elimination and Lewis acid mediated insertion reactions of disilazido zirconium compounds", J. Am. Chem. Soc., 135, 15225 (2013)

556. P. Xu and M.S. Gordon, ""Charge Transfer Interaction using Quasiatomic Minimal-basis Orbitals in the Effective Fragment Potential Method", J. Chem. Phys., 139, 194104 (2013).

557. A. West, M. Schmidt, M. Gordon, and K. Ruedenberg, "A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding and correlating orbitals. I. Hartree-Fock wave functions", J. Chem. Phys., 139, 234107 (2013)

558. L. Roskop, L. Kong, E.F. Valeev, M.S. Gordon, and T.L. Windus, "Assessment of perturbative explicitly-correlated methods for prototypes of multiconfiguration electronic structure", J. Chem. Theory Comp., 10, 90 (2014)

559. Peng Xu, Federico Zahariev, and Mark S. Gordon, "The R-7 dispersion interaction in the general effective fragment potential method", JCTC, 10, 1576 (2014).

560. S.S. Leang, A. P. Rendell, and M.S. Gordon, "Quantum Chemical Calculations using Accelerators:Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi", J. Chem. Theory Comp., 10, 908 (2014).

561. F. Zahariev and M.S. Gordon, "Non-linear Response Time-Dependent Density Functional Theory combined with the Effective Fragment Potential Method", J. Chem. Phys., 140, 18A523 (2014)

562. S.R. Pruitt, C. Bertoni, K. Brorsen, and M.S. Gordon, "Efficient and Accurate Fragmentation Methods", Acc. Chem. Research (INVITED), 47, 2786 (2014)

563. P. Xu and M.S. Gordon, "Renormalized Coupled Cluster Approaches in the Cluster-in-Molecule framework: Predicting vertical electron binding energies of the anionic water clusters", J. Phys. Chem, 118, 7548 (2014).

564. J. Dieterich, D. Krisiloff, A Gaenko, F.Libisch, T. Windus, M. Gordon, E. Carter, " Shared-memory parallelization of a local local correlation multi-reference CI program", Comp. Phys. Comm., 185, 3175 (2014)

565. Y. Shao, ..., M.S. Gordon, ..., J.M. Herbert, A.I. Krylov, P.M.W. Gill, and M.H. Head-Gordon, "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package", Mol. Phys., 113, 184 (2014).

566. Y. Harabuchi, K. Keipert, F. Zahariev, T. Taketsugu and M. S. Gordon, "Dynamics simulations with spin-flip time dependent density functional theory: photoisomerization and photocyclization mechanisms of cis-stilbene in ππ* states", J. Phys. Chem. A, 118, 11987 (2014)

567. H. Nakata, M.W. Schmidt, D.G. Fedorov, K. Kitaura, S. Nakamura, and M.S. Gordon, "Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital method", J. Phys. Chem. A, 118, 9762 (2014).

568. A. Gaenko, A. DeFusco, S.A. Varganov, T.J.Martinez, and M.S. Gordon, "Interfacing the Ab initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photo-decay of trans-Azomethane", J. Phys. Chem. A, 118, 10902 (2014)

569. K.R. Brorsen, F. Zahariev, H. Nakata, D.G. Fedorov, and M.S. Gordon, "Analytic gradient for density functional theory based on the fragment molecular orbital theory", J. Chem. Theory Comp., 10, 5297 (2014)

570. K.R. Brorsen, S.R. Pruitt, and M.S. Gordon, "Surface affinity of the hydronium ion: The effective fragment potential and umbrella sampling", J. Phys. Chem B., 118, 14382 (2014).

571. J. Wang, A. Garcia, D.M. Ackerman, M.S. Gordon, I.I. Slowing, T. Kobayashi, M. Pruski, and J.W. Evans, "Multi-functionalization of nanoporous catalytic materials to enhance reaction yield: Statistical mechanical modeling for conversion reactions with restricted diffusive transport", Mater. Res. Soc. Symp. Proc. Vol. 1641 (2014)

572. J. Conrad and M.S. Gordon, "Modeling Systems with π-π Interactions using the Hartree Fock Method with an Empirical Dispersion Correction", J. Phys. Chem. A, 119, 5377 (2015)

573. C. Carlin and M.S. Gordon, "Ab Initio Calculation of Anion Proton affinity and Ionization Potential: Sometimes less is more", J. Comp. Chem., 36, 597 (2015)

574. E. Guidez and M.S. Gordon, "A dispersion correction derived from first-principles for density functional theory and Hartree Fock theory", J. Phys. Chem. A, 119, 2161 (2015)

575. S.H. Li, D.G. Truhlar, M.W. Schmidt and M.S. Gordon, "Model State Diabatization for Quantum Chemistry", J. Chem. Phys., 142, 064106 (2015).

576. H. Nakata, D.G. Fedorov, F. Zahariev, M.W. Schmidt, M.S. Gordon, and S. Nakamura, "Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital theory", J. Chem. Phys., 142, 124101 (2015)

577. A. Findlater, F. Zahariev, and M.S. Gordon, "A Combined Fragment Molecular Orbital-Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems", J. Phys. Chem. A, 119, 3587 (2015)

578. K. Ghandi, A.D. Findlater, Z. Mahimwalla, C.S. MacNeil, A. Awoonor Williams, F. Zahariev and M.S. Gordon, "Ultra-fast electron capture by electrosterically-stabilized gold nanoparticles", Nanoscale, 7, 11545 (2015)

579. N. DeSilva, F. Zahariev, B.P. Hay, M.S. Gordon and T.L. Windus, "Conformations of Organophosphine Oxides", J. Phys. Chem. A, 119, 8765 (2015).

580. K.R. Brorsen, S.Y. Willow, S.S. Xantheas, and M.S. Gordon, "The melting temperature of liquid water with the effective fragment potential", J. Phys. Chem. Lett., 6, 3555 (2015).

581. A. C. West, M. W. Schmidt, M. S. Gordon, and K. Ruedenberg, "A comprehensive analysis in terms of molecule-intrinsic, quasi-atomic orbitals. II. Strongly correlated wave functions", J. Phys. Chem., 119, 10360 (2015).

582. A. C. West, M. W. Schmidt, M. S. Gordon, and K. Ruedenberg, "A comprehensive analysis in terms of molecule-intrinsic, quasi-atomic orbitals. III. The covalent bonding structure of urea", J. Phys. Chem., 119, 10368 (2015).

583. A. C. West, M. W. Schmidt, M. S. Gordon, and K. Ruedenberg, "A comprehensive analysis in terms of molecule-intrinsic, quasi-atomic orbitals. IV. Bond breaking and bond forming along the dissociative reaction path of dioxetane", J. Phys. Chem., 119, 10376 (2015).

584. S.R. Pruitt, K. Brorsen and M.S. Gordon, " Ab Initio Investigation of the Aqueous Solvation of Nitrate Ion", Phys. Chem. Chem Phys, 17, 27027 (2015)

585. K. Keipert, G. Mitra, V. Sunriyal, S.S. Leang, M. Sosonkina, A. Rendell, and M.S. Gordon, "Energy Efficient Computational Chemistry: Comparison of X86 and ARM Systems", J. Chem. Theory Comp., 11, 5055 (2015)

586. Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, K. Keipert, and M.S. Gordon, "Non-Totally Symmetric Trifurcation of an SN2 Reaction", J. Comp. Chem., in press. DOI: 10.1002/jcc.24241

587. Ana P. de Lima Batista, Federico Zahariev, Igor I. Slowing, Ataualpa A. C. Braga, Fernando R. Ornellas, Mark S. Gordon, "Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods", J. Phys. Chem. B, 120, 1660 (2016).

588. Emilie Guidez, Peng Xu and Mark S. Gordon, "Derivation and Implementation of the Gradient of the R-7 Dispersion Interaction in the Effective Fragment Potential Method", J. Phys. Chem. A., DOI: 10.1021/acs.jpca.5b11042.

589. A. Tiwari, K. Keipert, A. Jundt, S. Leang, M. Laurenzano, M. Gordon, and L. Carrington, "Performance and Energy Analysis of 64-bit ARM Using GAMESS", CoHPC 2015, in press.

590. D.G. Tomlinson, A. Asadchev, and M.S. Gordon, "A New Approach to Second Order Perturbation Theory", J. Chem. Theory Comp., 37, 1274 (2016).

591. B.W. McCann, N. DeSilva, T.L/ Windus, M.S. Gordon, B. Moyer, V.S. Bryantsev and B.P. Hay, Computer-Aided Molecular Design of Bis-Phosphene Oxide Lanthanide Extrctants, Inorg. Chem., in press.

592. S.R. Pruitt, H. Nakata, T. Nagata, M. Mayes, Y. Alexeev, G.D. Fletcher, D.G. Fedorov, K. Kitaura, and M.S. Gordon, "The Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water", J. Chem. Theory Comp., in press [DOI: 10.1021/acs.jctc.5b01208].

593. D.A. Fedorov, S.R. Pruitt, K. Keipert, M.S. Gordon, and S.A. Varganov, Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions Between 3B1 and 1A1 States, J. Phys. Chem. A, in press. DOI: http://dx.doi.org/10.1021/acs.jpca.6b01406

594. C. Carlin and M.S. Gordon, "Ab Initio Investigation of Cation Proton Affinity and Proton Transfer Ability for Energetic Ionic Liquids", J. Phys. Chem A, submitted.

595. L.B. Roskop, E.F. Valeev, E.A. Carter, M.S. Gordon, and T.L. Windus, "A Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multi-Reference Configuration Interaction and the Local Multi-Reference Average Coupled Pair Funtional Methods", J. Chem. Theory. Comp., submitted.

596. C. Bertoni and M.S. Gordon, "Analytic gradients for the Effective Fragment Molecular Orbital method", J. Chem. Theory Comp., submitted.

597. A. Gaenko, D.B. Krisiloff, J.M. Dieterich, T.L. Windus, E.A. Carter, and M.S. Gordon, "The local multireference configuration interaction method in GAMESS", J. Chem. Theory Comp., submitted.