Peer-Reviewed Publications


  1. Jason Howard and N.A.W. Holzwarth, "First principles simulations of the porous layered calcogenides Li2+xSnO3 and Li2+xSnS3", ,Phys. Rev. B 94, 064198 (2016) Local copy

  2. Ahmad Al-Qawasmeh and N.A.W. Holzwarth, " Computational Study of Li Ion Electrolytes Composed of Li3AsS4 Alloyed with Li4GeS4", Journal of the Electrochemical Society 163, A2079-A2088 (2016) Local copy

  3. Larry E. Rush Jr. and N.A.W. Holzwarth, "First principles investigation of the Structural and electrolyte properties of Na4P2S6 and Li4P2S6", , Solid State Ionics 286, 45-50 (2016) Local copy


  1. K. Berland, V.R. Cooper, K. Lee, E. Schröder, T. Thonhauser, P. Hyldgaard, and B.I. "Lundqvist van der Waals forces in density functional theory: a review of the vdW-DF method" Rep. Prog. Phys. 78, 066501 (2015).

  2. Jacilynn A. Brant, Danielle M. Massi, N. A. W. Holzwarth, Joseph H. MacNeil, Alexios P. Douvalis, Thomas Bakas, Steve W. Martin, Michael D. Gross, and Jennifer A. Aitken, "Fast Lithium Ion Conduction in Li2SnS3: Synthesis, Physicochemical Characterization, and Electronic Structure" Chemistry of Materials 27, 189-196 (2015)

  3. P. Canepa, K. Tan, Y. Du, H. Lu, Y.J. Chabal, and T. Thonhauser "Structural, elastic, thermal, and electronic responses of small-molecule-loaded metal-organic framework materials" J. Mater. Chem. A 3, 986 (2015).

  4. Godwin R, Gmeiner W, Salsbury FR Jr. Importance of long-time simulations for rare event sampling in zinc finger proteins. J Biomol Struct Dyn. 2016;34(1):125-34. doi: 10.1080/07391102.2015.1015168. Epub 2015 Apr 9. PubMed PMID: 25734227; PubMed Central PMCID: PMC4600012.

  5. Godwin, R., Gmeiner, W., Salsbury, F., “Importance of Long-Time Simulations for Rare Event Sampling in Zinc Finger Proteins”, Journal of Biomolecular Structure and Dynamics, In Press March 2015

  6. K. Tan, N. Nijem, Y. Gao, S. Zuluaga, J. Li, T. Thonhauser, and Y.J. Chabal "Water interactions in metal organic frameworks" Cryst. Eng. Comm. 17, 247 (2015).

  7. K. Tan, S. Zuluaga, Q. Gong, Y. Gao, N. Nijem, J. Li, T. Thonhauser, and Y.J. Chabal "Competitive coadsorption of CO2 with H2O, NH3, SO2, NO, NO2, N2, O2, and CH4 in M-MOF-74 (M = Mg, Co, Ni): The role of hydrogen bonding" Chem. Mater. 27, 2203 (2015).

  8. Lu Y, Salsbury FR. Recapturing the Correlated Motions of Protein Using Coarse-Grained Models. Protein Pept Lett. 2015;22(7):654-9. PubMed PMID: 26100687; PubMed Central PMCID: PMC4706082.

  9. Lu Y, Salsbury FR Jr. Autoinhibitory mechanisms of ERG studied by molecular dynamics simulations. AIP Adv. 2015 Jan 22;5(1):017130. eCollection 2015 Jan. PubMed PMID: 25874157; PubMed Central PMCID: PMC4387600.

  10. S. Zuluaga, L.-H. Liu, N. Shafiq, S.M. Rupich, J.-F. Veyan, Y.J. Chabal, and T. Thonhauser "Structural band-gap tuning in g-C3N4" Phys. Chem. Chem. Phys. 17, 957 (2015).


  1. Paul R. Anderson and Emil Mottola, "Quantum Vacuum Instability of 'Eternal' de Sitter Space", Phys. Rev. D89, 104039 (2014).

  2. Paul R. Anderson and Emil Mottola, "Instability of Global de Sitter Space to Particle Creation", Phys. Rev. D89, 104038 (2014).

  3. K. Berland, C.A. Arter, V.R. Cooper, K. Lee, B.I. Lundqvist, E. Schröder, T. Thonhauser, and P. Hyldgaard "van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions" J. Chem. Phys. 140, 18A539 (2014).

  4. Gregory B. Cook and Maxim Zalutskiy, "Gravitational Perturnbations of the Kerr geometry: High-accuracy study," Phys. Rev. D 90 (2014) pp. 124021

  5. Chaochao Dun, N. A. W. Holzwarth, Yuan Li, Wenxiao Huang, and David L. Carroll, "Cu2ZnSnSxO4-x and Cu2ZnSnSxSe4-x: First principles simulations of optimal alloy configurations and their energies", Journal of Applied Physics 115, 193513 (2014)

  6. D. Harrison and T. Thonhauser "Tuning the hydrogen desorption of Mg(BH4)2 through Zn alloying" Phys. Rev. B 90, 125152 (2014).

  7. N. A. W. Holzwarth, "First Principles Modeling of Electrolyte Materials in All-Solid-State Batteries" Physics Procedia 57 29-37 (2014)

  8. François Jollet and Marc Torrent (CEA, France) and Natalie Holzwarth, Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format Computer Physics Communications 185, 1246-1254 (2014)

  9. K. Tan, S. Zuluaga, Q. Gong, P. Canepa, H. Wang, J. Li, Y.J. Chabal, and T. Thonhauser "Water reaction mechanism in metal organic frameworks with coordinatively unsaturated metal ions: MOF-74" Chem. Mater. 26, 6886 (2014).

  10. E. Welchman, P. Giannozzi, and T. Thonhauser "Positional disorder in ammonia borane at ambient conditions" Phys. Rev. B 89, 180101(R) (2014).

  11. S. Zuluaga, P. Canepa, K. Tan, Y.J. Chabal, and T. Thonhauser "Study of van der Waals bonding and interactions in metal organic framework materials" J. Phys.: Condens. Matter 26, 133002 (2014).


  1. AbdelHafez EM, Diamanduros A, Negureanu L, Luy Y, Bean JH, Zielke K, Crowe B, Vasilyeva A, Clodfelter JE, Aly OM, Abuo-Rahma GE, Scarpinato KD, Salsbury FR Jr, King SB. Computational and synthetic studies towards improving rescinnamine as an inducer of MSH2-dependent apoptosis in cancer treatment. Mol Cancer Biol. 2013;1(1). pii: 44. PubMed PMID: 25485184; PubMed Central PMCID: PMC4254817.

  2. P. Canepa, C.A. Arter, E.M. Conwill, D.H. Johnson, B.A. Shoemaker, K.Z. Soliman, and T. Thonhauser "High-throughput screening of small-molecule adsorption in MOF" J. Mater. Chem. A 1, 13597 (2013).

  3. P. Canepa, Y.J. Chabal, and T. Thonhauser "When metal organic frameworks turn into linear magnets" Phys. Rev. B 87, 094407 (2013).

  4. P. Canepa, N. Nijem, Y.J. Chabal, and T. Thonhauser "Diffusion of small molecules in metal organic framework materials" Phys. Rev. Lett. 110, 026102 (2013).

  5. Ghosh S, Salsbury FR Jr, Horita DA, Gmeiner WH. Cooperative stabilization of Zn(2+):DNA complexes through netropsin binding in the minor groove of FdU-substituted DNA. J Biomol Struct Dyn. 2013;31(11):1301-10. doi: 10.1080/07391102.2012.732343. Epub 2012 Nov 16. PubMed PMID: 23153072; PubMed Central PMCID: PMC3825453.

  6. B. Kolb, M. Kertesz, and T. Thonhauser "Binding interactions in dimers of phenalenyl and closed-shell analogues" J. Phys. Chem. A 117, 3642 (2013).

  7. Nicholas Lepley, Yaojun A. Du, and N. A. W. Holzwarth, "Structures, Li+ mobilities, and interfacial properties of solid electrolytes Li3PS4 and Li3PO4 from first principles" Phys. Rev. B 88, 104103 (2013)

  8. M.G. Lopez, P. Canepa, and T. Thonhauser "NMR study of small molecule adsorption in MOF-74-Mg" J. Chem. Phys. 138, 154704 (2013).

  9. Negureanu L, Salsbury FR Jr. Destabilization of the MutSα's protein-protein interface due to binding to the DNA adduct induced by anticancer agent carboplatin via molecular dynamics simulations. J Mol Model. 2013 Nov;19(11):4969-89. doi: 10.1007/s00894-013-1998-2. Epub 2013 Sep 24. PubMed PMID: 24061854; PubMed Central PMCID: PMC3880575.

  10. Negureanu L, Salsbury FR Jr. Non-specificity and synergy at the binding site of the carboplatin-induced DNA adduct via molecular dynamics simulations of the MutSα-DNA recognition complex. J Biomol Struct Dyn. 2014;32(6):969-92. doi: 10.1080/07391102.2013.799437. Epub 2013 Jun 25. PubMed PMID: 23799640; PubMed Central PMCID: PMC3884054.

  11. N. Nijem, P. Canepa, U. Kaipa, K. Tan, K. Roodenko, S. Tekarli, J. Halbert, I.W.H. Oswald, R.K. Arvapally, C. Yang, T. Thonhauser, M.A. Omary, and Y.J. Chabal "Water cluster confinement and methane adsorption in the hydrophobic cavities of a fluorinated metal-organic framework" J. Am. Chem. Soc. 135, 12615 (2013).

  12. S. W. Paine and A. Salam, “Computational Study of Tautomerism and Aromaticity in Mono- and Dithio-Substituted Tropolone”, Int. J. Quant. Chem. 113, 1245-1252 (2013).

  13. Keerthi Senevirathne, Cynthia S. Day, Michael D. Gross, Abdessadek Lachgar, and N. A. W. Holzwarth, "A new crystalline LiPON electrolyte: Synthesis, properties, and electronic structure" Solid State Ionics 233, 95-101 (2013)

  14. K. Tan, P. Canepa, Q. Gong, J. Liu, D.H. Johnson, A. Dyevoich, P.K. Thallapally, T. Thonhauser, J. Li, and Y.J. Chabal "Mechanism of preferential adsorption of SO2 into two microporous paddle wheel frameworks M(bdc)(ted)0.5" Chem. Mater. 25, 4653 (2013).


  1. B. Kolb and T. Thonhauser "Molecular biology at the quantum level: Can modern DFT forge the path? Nano LIFE 2, 1230006 (2012).

  2. K. Lee, B. Kolb, T. Thonhauser, D. Vanderbilt, and D.C. Langreth "Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid" Phys. Rev. B 86, 104102 (2012).

  3. N. D. Lepley and N. A. W. Holzwarth, "Computer Modeling of Crystalline Electrolytes -- Lithium Thiophosphates and Phosphates" J. Electrochem. Soc. 159, A538-A547 (2012)

  4. Q. Li and T. Thonhauser "A theoretical study of the hydrogen-storage potential of (H2)4CH4 in metal organic framework materials and carbon nanotubes" J. Phys.: Condens. Matter 24, 424204 (2012).

  5. Y. Lin, H. Ma, C.W. Matthews, B. Kolb, S. Sinogeikin, T. Thonhauser, and W.L. Mao "Experimental and theoretical studies on a high pressure monoclinic phase of ammonia borane" J. Phys. Chem. C 116, 2172 (2012).

  6. M.G. Lopez, D. Vanderbilt, T. Thonhauser, and I. Souza "Wannier-based calculation of the orbital magnetization in crystals" Phys. Rev. B 85, 014435 (2012).

  7. Negureanu L, Salsbury FR Jr. The molecular origin of the MMR-dependent apoptosis pathway from dynamics analysis of MutSα-DNA complexes. J Biomol Struct Dyn. 2012;30(3):347-61. doi: 10.1080/07391102.2012.680034. Epub 2012 Jun 18. PubMed PMID: 22712459; PubMed Central PMCID: PMC3389999.

  8. Negureanu L, Salsbury FR. Insights into protein - DNA interactions, stability and allosteric communications: a computational study of mutSα-DNA recognition complexes. J Biomol Struct Dyn. 2012;29(4):757-76. PubMed PMID: 22208277; PubMed Central PMCID: PMC3547537.

  9. N. Nijem, P. Canepa, L. Kong, H. Wu, J. Li, T. Thonhauser, and Y.J. Chabal "Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74-Mg" J. Phys.: Condens. Matter 24, 424203 (2012).

  10. N. Nijem, H. Wu, P. Canepa, A. Marti, K.J. Balkus Jr., T. Thonhauser, J. Li, and Y.J. Chabal "Tuning the gate opening pressure of metal-organic frameworks (MOFs) for the selective separation of hydrocarbon" J. Am. Chem. Soc. 134, 15201 (2012).

  11. R. Sabatini, E. Kucukbenli, B. Kolb, T. Thonhauser, and S. de Gironcoli "Structural evolution of amino acid crystals under stress from a non-empirical density functional" J. Phys.: Condens. Matter 24, 424209 (2012).

  12. Salsbury FR Jr, Poole LB, Fetrow JS. Electrostatics of cysteine residues in proteins: parameterization and validation of a simple model. Proteins. 2012 Nov;80(11):2583-91. doi: 10.1002/prot.24142. Epub 2012 Aug 21. PubMed PMID: 22777874; PubMed Central PMCID: PMC3826958.

  13. Salsbury FR Jr, Yuan Y, Knaggs MH, Poole LB, Fetrow JS. Structural and electrostatic asymmetry at the active site in typical and atypical peroxiredoxin dimers. J Phys Chem B. 2012 Jun 14;116(23):6832-43. doi: 10.1021/jp212606k. Epub 2012 Apr 4. PubMed PMID: 22401569; PubMed Central PMCID: PMC3383837.

  14. K. Tan, N. Nijem, P. Canepa, Q. Gong, J. Li, T. Thonhauser, and Y.J. Chabal "Stability and hydrolyzation of metal organic frameworks with paddle-wheel SBUs upon hydration" Chem. Mater. 24, 3153 (2012).

  15. Y. Yao, N. Nijem, J. Li, Y.J. Chabal, D.C. Langreth, and T. Thonhauser "Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials" Phys. Rev. B 85, 064302 (2012).


  1. A. Bil, B. Kolb, R. Atkinson, D.G. Pettifor, T. Thonhauser, and A.N. Kolmogorov "van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory" Phys. Rev. B 83, 224103 (2011).

  2. Ghosh S, Salsbury FR Jr, Horita DA, Gmeiner WH. Zn2+ selectively stabilizes FdU-substituted DNA through a unique major groove binding motif. Nucleic Acids Res. 2011 May;39(10):4490-8. doi: 10.1093/nar/gkr029. Epub 2011 Feb 3. PubMed PMID: 21296761; PubMed Central PMCID: PMC3105383.

  3. N. A. W. Holzwarth and Xiao Xu, "Analysis of numerical methods for evaluating the Fock exchange integral in a plane wave basis" Phys. Rev. B 84 113102 (4 pgs; brief report) (2011)

  4. N. A. W. Holzwarth, N. D. Lepley, and Yaojun A. Du "Computer Modeling of Lithium Phosphate and Thiophosphate Electrolyte Materials" Journal of Power Sources 196 6870-6876 (2011)

  5. B. Kolb and T. Thonhauser "van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and ice Ih" Phys. Rev. B 84, 045116 (2011).

  6. N. D. Lepley and N. A. W. Holzwarth, "Computer Modeling of Crystalline Electrolytes -- Lithium Thiophosphates and Phosphates" ECS Transactions 35 (14) 39-51 (2011)

  7. Q. Li, B. Kolb, G. Roman-Perez, J.M. Soler, F. Yndurain, L. Kong, D.C. Langreth, and T. Thonhauser "Ab initio energetics and kinetics study of H2 and CH4 in the SI clathrate hydrate" Phys. Rev. B 84, 153103 (2011).

  8. T. Thonhauser "Theory of orbital magnetization in solids" Int. J. Mod. Phys. B 25, 1429 (2011).
  9. Xiao Xu and N. A. W. Holzwarth, "Adaptation of the Projector Augmented Wave (PAW) formalism to the treatment of orbital-dependent exchange-correlation functionals" Phys. Rev. B 84 155113 (16 pages) (2011)


  1. D. Ceresoli, N. Marzari, M.G. Lopez, and T. Thonhauser "Ab initio converse NMR approach for pseudopotentials" Phys. Rev. B 81, 184424 (2010).

  2. Yaojun A. Du and N. A. W. Holzwarth "First-principles study of LiPON and related solid electrolytes" Physical Review B 81 184106 (15pp) (2010)

  3. Yaojun A. Du and N. A. W. Holzwarth, "First principles simulations of Li ion migration in materials related to LiPON electrolytes" ECS Transactions 25 (36) 27-36 (2010) Official link: http://dx.doi.org/10.1149/1.3393837

  4. M. Mura, A. Gulans, T. Thonhauser, and L. Kantorovich "Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface" Phys. Chem. Chem. Phys. 12, 4759 (2010).

  5. Marc Torrent, N. A. W. Holzwarth, Francois Jollet, David Harris, Nicholas Lepley, and Xiao Xu "Electronic structure packages: Two implementations of the projector augmented wave (PAW) formalism" Computer Physics Communications 181 1862-1867 (2010)

  6. Vasilyeva A, Clodfelter JE, Gorczynski MJ, Gerardi AR, King SB, Salsbury F, Scarpinato KD. Parameters of Reserpine Analogs That Induce MSH2/MSH6-Dependent Cytotoxic Response. J Nucleic Acids. 2010 Sep 13;2010. pii: 162018. doi: 10.4061/2010/162018. PubMed PMID: 20936178; PubMed Central PMCID: PMC2946608.

  7. X. Xu and N. A. W. Holzwarth, "A projector augmented wave (PAW) formulation of Hartree-Fock calculations of electronic structure", Phys. Rev. B 81 245105 (14pp) (2010).
  8. Yuan Y, Knaggs M, Poole L, Fetrow J, Salsbury F Jr. Conformational and oligomeric effects on the cysteine pK(a) of tryparedoxin peroxidase. J Biomol Struct Dyn. 2010 Aug;28(1):51-70. PubMed PMID: 20476795; PubMed Central PMCID:PMC2874197.


  1. D.C. Langreth, B.I. Lundqvist, S.D. Chakarova-Käck, V.R. Cooper, M. Dion, P. Hyldgaard, A. Kelkkanen, J. Kleis, L. Kong, S. Li, P.G. Moses, E. Murray, A. Puzder, H. Rydberg, E. Schröder, and T. Thonhauser "A density functional for sparse matter" J. Phys.: Condens. Matter 21, 084203 (2009).

  2. S. Li, V.R. Cooper, T. Thonhauser, B.I. Lundqvist, and D.C. Langreth "Stacking interactions and DNA intercalation" J. Phys. Chem. B 113, 11166 (2009).

  3. T. Thonhauser, D. Ceresoli, and N. Marzari "NMR shifts for polycyclic aromatic hydrocarbons from first-principles" Int. J. Quantum Chem. 109, 3336 (2009).

  4. T. Thonhauser, D. Ceresoli, A.A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt "A converse approach to the calculation of NMR shielding tensors" J. Chem. Phys. 131, 101101 (2009).
  5. Salsbury FR Jr, Crowder MW, Kingsmore SF, Huntley JJ. Molecular dynamic simulations of the metallo-beta-lactamase from Bacteroides fragilis in the presence and absence of a tight-binding inhibitor. J Mol Model. 2009 Feb;15(2):133-45. doi: 10.1007/s00894-008-0410-0. Epub 2008 Nov 28. PubMed PMID:19039608.

  6. Vasilyeva A, Clodfelter JE, Rector B, Hollis T, Scarpinato KD, Salsbury FR Jr. Small molecule induction of MSH2-dependent cell death suggests a vital role of mismatch repair proteins in cell death. DNA Repair (Amst). 2009 Jan 1;8(1):103-13. doi: 10.1016/j.dnarep.2008.09.008. Epub 2008 Nov 12. PubMed PMID:18955167; PubMed Central PMCID: PMC3391744.


  1. F. R. Salsbury, S. T. Knutson, L. B. Poole and J. S. Fetrow, "Functional site profiling and electrostatic analysis of cysteines modifiable to cysteine sulfenic acid," Protein Science 17 299-312(2008).

  2. J.D. Grigsby and G.B. Cook, "Measuring eccentricity in binary black-hole initial data," Phys. Rev. D 77 044011 (2008).


  1. M. Boyle, D.A. Brown, L.E. Kidder, A.H. Mroue, H.P. Pfeiffer, M.A. Scheel, G.B. Cook and S.A. Teukilsky, "High-accuracy comparison of numerical relativity simulations with post-Newtonian expansions," Phys. Rev. D 76, 124038 (2007).

  2. M. H. Knaggs, F. R. Salsbury, M. H. Edgell, J. S. Fetrow. Insights into CheY relaxation and relaxation derived from molecular dynamics simulations. Biophys J .2062-2079 Mar 15 2007

  3. S. W. Paine and A. Salam. "A Computational Study of the Keto-Enol Equilibria of Sulphur Substituted Analogues of Hydroxycyclopropenone", J. Mol. Struct. (THEOCHEM) 814, 105-112 (2007).

  4. G.B. Cook and B.F. Whiting, "Approximate Killing Vectors on S2," Phys. Rev. D 76, 041501(R) (2007).

  5. Yaojun A. Du and N. A. W. Holzwarth, "Li Ion Diffusion Mechanisms in the Crystalline Electrolyte γ-Li3PO4", Journal of the Electrochemical Society 154, A999-A1004 (2007).

  6. Ping Tang, N. A. W. Holzwarth, and Yaojun A. Du, "Comparison of the electronic structures of four crystalline phases of FePO4", Phys. Rev. B 76, 174118 (2007)

  7. Yaojun A. Du and N. A. W. Holzwarth, "Mechanisms of Li+ diffusion in crystalline Li3PO4 electrolytes from first principles", Phys. Rev. B 76, 174302 (2007)

  8. Budiman, M.E., Knaggs, M.H., Fetrow, J.S., and Alexander, R.W. (2007) Using molecular dynamics to map interaction networks in an aminoacyl-tRNA synthetase. Proteins: Structure, Function, and Bioinformatics 68: 670-689.

  9. Paul R. Anderson, Emil Mottola, and Ruslan Vaulin, Stress tensor from the trace anomaly in Reissner-Nordström spacetimes, Physical Review D 76, 124028 (2007).


  1. E.E. Allen, J.S. Fetrow, L.W. Daniel, S.J. Thomas, D.J. John. Algebraic dependency models of protein signal transduction networks from time-series data. J. Theor. Biol. 238 (2): 317-330 JAN 21 2006

  2. F. R. Salsbury Jr. An analysis of errors in Stil's equation for macromolecular electrostatic solvation energies. Molecular Physics, April 20, 104, 1311 (2006)

  3. J.S. Fetrow, S.T. Knutson, and M.H. Edgell. Mutations in α-helical solvent exposed sites of eglin c have long-range effects: evidence from molecular dynamics simulations. Proteins, May 1, 63, 356-72 (2006).

  4. Yonas Abraham and N. A. W. Holzwarth, "A method for calculating electronic structures near surfaces of semi-infinite crystals ", Phys. Rev. B 73, 035412 (2006).

  5. Y. Ma and A. Salam, On chiral selectivity of enantiomers using a circularly polarized pulsed laser under resonant and off-resonant conditions. Chem Phys 324, 367-375 (2006).

  6. Y. Ma and A. Salam, Calculation of electronic circular dichroism spectra by rotating wave approximation. Chem Phys 324, 622-630 (2006).

  7. F. R. Salsbury Jr., J. Clodfelter, M. Gentry, T. Hollis and K. D. Scarpinato, The molecular mechanism of DNA damage recognition by MutS homologs and its distinction from mismatch binding", Nucleic Acids Research 2006 34(8):2173-2185

  8. S. W. Paine and A. Salam, “Computational Study of Keto-Enol Equilibria of Tropolone in Gas and Aqueous Solution Phase”, Chem. Phys. 331, 61-66 (2006)

  9. Y. Ma and A. Salam, “Controlling State Populations of Enantiomers of Real Chiral Molecules by Using a Circularly Polarized Pulsed Laser”, Chem. Phys. Lett. 431, 247-252 (2006).

  10. M. Caudill, G.B. Cook, J.D. Grigsby, and H.P. Pfeiffer, "Circular orbits and spin in black-hole initial data," Phys. Rev. D 74 064011 (2006).


  1. E.E. Allen, J.S. Fetrow, L.W. Daniel, S.J. Thomas, D.J. John. Algebraic dependency models of protein signal transduction networks from time-series data. J. Theor. Biol. 2005 Jul 4. Epub ahead of print.

  2. Huff RG, Bayram E, Tan H, Knutson ST, Knaggs MH, Richon AB, Santago P, Fetrow JS Chemical and structural diversity in cyclooxygenase protein active sites CHEMISTRY & BIODIVERSITY 2 (11): 1533-1552 2005

  3. M. J. Rave and W. C. Kerr. Berry's Phase for an Electron in a Periodic Potential without Inversion Symmetry. Euro. Phys. Jour. B, 45, 473 (2005)

  4. W. C. Kerr, M. J. Rave and L. A. Turski. The Phase Space Dynamics of Semi-Classical Spin-1/2 Bloch Electrons. Physical Review Letters 94, 176403 (2005)

  5. Paul R. Anderson, R. Balbinot, and A. Fabbri. Cutoff Anti de SitterSpace/Conformal-Field-Theory Duality and the Quest for Braneworld Black Holes. Phys. Rev. Lett. 94, 061301

  6. S. W. Paine, A. J. Kresge, and A. Salam, An ab initio and density functional theory study of keto-enol equilibria of hydroxycyclopropenone in gas and aqueous solution phase. J. Phys. Chem. A 109, 4149 (2005).


  1. K. Drotschmann, R. P. Topping, J. E. Clodfelter, and F. R. Salsbury, Jr. Mutations in the Nucleotide-binding Domain of MutS Homologs Uncouple Cell Death from Cell Survival. DNA Repair, 3 (7):729-742

  2. L. R. Thomas, A. Henson, J. C. Reed, F. R. Salsbury, Jr., and A. Thorburn. Direct Binding of FADD to the TRAIL Receptor DR5 is Regulated by the Death Effector Domain of FADD. J. Bio. Chem. 279, 31

  3. M. S. Lee, F. R. Salsbury, Jr., and C. L. Brooks, III. Constant pH-molecular Dynamics using Continuous Titration Coordinate, Proteins: Structure, Function and Bioinformatics. Proteins: Struct Funct Bioinform 56 (4):738-752

  4. M.S. Lee, F. R. Salsbury, Jr., and M. A. Olson. An Efficient Hybrid Implicit/Explicit Solvent Method for Biomolecular Simulations that Uses A Generalized Born Reaction Field and Multigrid Enhancements. J. Comp. Chem. 25:1967-7198

  5. E. Bayram, P. Santago II, R. Harris, Y. Xiao, A.J. Clauset, and J.D. Schmitt. Genetic Algorithms and Self-Organizing Maps: A Powerful Combination for Modeling Complex QSAR and QSPR Problems. Journal of Computer-Aided Molecular Design. 18:483-493

  6. G.B. Cook and H.P. Pfeiffer, "Excision boundary conditions for black hole initial data," Phys. Rev. D 70, 104016 (2004).

  7. W. C. Kerr and A. J. Graham. Nucleation Rate of Critical Droplets on an Elastic String in a \phi^6 Potential. Phys. Rev. E 70, 066103


  1. Ping Tang and N. A. W. Holzwarth. Electronic structures of FePO_4, LiFePO_4, and related materials. Physical Review B 68, 165107 (2003)


  1. Jason D. Weibel, Charles F. Jackels, and Robert L. Swofford, "Experimental and ab initio investigation of the O-H overtone vibration in ethanol" J. Chem. Phys. 117, 4245-4254 (2002)

  2. Harald P. Pfeiffer, Gregory B. Cook, and Saul A. Teukolsky, "Comparing initial-data sets for binary black holes," Phys. Rev. D 66 024047 (2002).

  3. A J Graham and W C Kerr, "Solution of Kramers' problem for a moderately to heavily damped elastic string", Phys Rev E 65, 016106


  1. Yonas B. Abraham, N. A. W. Holzwarth, R. T. Williams, G. Eric. Matthews, and Alan R. Tackett, "The electronic structure of oxygen related defects in PbWO4 and CaMoO4 crystals" Phys. Rev. B64, 245109 (2001)

  2. A. R. Tackett, N. A. W. Holzwarth, and G. E. Matthews, "A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions and PartII: pwpaw for periodic solids in a plane wave basis." Computer physics Communications 135 329-347, 348-376 (2001)


  1. Harald P. Pfeiffer, Saul A. Teukolsky, and Gregory B. Cook, "Quasi-circular orbits for spinning binary black holes," Phys. Rev. D 62 104018 (2000).

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