Herbert A. Hauptman - Publications

Affiliations: 
The Medical Foundation of Buffalo 
Area:
Physical chemistry, structural chemistry
Website:
http://nobelprize.org/nobel_prizes/chemistry/laureates/1985/hauptman.html

97 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2011 Langs DA, Hauptman HA. Direct methods: a paradox with regard to the convergence of random phase trials toward solutions. Acta Crystallographica. Section a, Foundations of Crystallography. 67: 430-4. PMID 21844647 DOI: 10.1107/S0108767311020137  0.396
2011 Langs DA, Hauptman HA. Relaxation of the resolution requirements for direct-methods phasing. Acta Crystallographica. Section a, Foundations of Crystallography. 67: 396-401. PMID 21694478 DOI: 10.1107/S0108767311013560  0.419
2006 Xu H, Hauptman HA. Recent advances in direct phasing methods for heavy-atom substructure determination. Acta Crystallographica. Section D, Biological Crystallography. 62: 897-900. PMID 16855306 DOI: 10.1107/S0907444906012704  0.447
2006 Sheldrick GM, Hauptman HA, Weeks CM, Miller R, Usón I. Ab initio phasing International Tables For Crystallography. 333-345. DOI: 10.1107/97809553602060000689  0.462
2005 Xu H, Weeks CM, Hauptman HA. Optimizing statistical Shake-and-Bake for Se-atom substructure determination. Acta Crystallographica. Section D, Biological Crystallography. 61: 976-81. PMID 15983421 DOI: 10.1107/S0907444905011558  0.361
2005 Hauptman H, Han F. Phasing macromolecular structures via structure-invariant algebra. Acta Crystallographica. Section D, Biological Crystallography. 49: 3-8. PMID 15299539 DOI: 10.1107/S0907444992008564  0.403
2005 Xu H, Weeks CM, Hauptman HA. Statistical direct methods of phase determination Acta Crystallographica Section a Foundations of Crystallography. 61: c81-c81. DOI: 10.1107/S0108767305096583  0.383
2005 Langs DA, Hauptman HA, Xu H. Neutron structure determination via macromolecular H/D derivatives Acta Crystallographica Section a Foundations of Crystallography. 61: c152-c152. DOI: 10.1107/S0108767305093530  0.305
2004 Xu H, Hauptman HA. Statistical approach to the phase problem. Acta Crystallographica. Section a, Foundations of Crystallography. 60: 153-7. PMID 14966327 DOI: 10.1107/S0108767304000224  0.394
2003 Hauptman HA, Langs DA. The phase problem in neutron crystallography. Acta Crystallographica. Section a, Foundations of Crystallography. 59: 250-4. PMID 12714776 DOI: 10.1107/S010876730300521X  0.371
2003 Xu H, Hauptman HA. On integrating the techniques of direct methods and SIRAS: the probabilistic theory of doublets and its applications. Acta Crystallographica. Section a, Foundations of Crystallography. 59: 60-5. PMID 12496464 DOI: 10.1107/S0108767302022304  0.472
2002 Hauptman HA, Guo DY, Xu H, Blessing RH. Algebraic direct methods for few-atoms structure models. Acta Crystallographica. Section a, Foundations of Crystallography. 58: 361-9. PMID 12089459 DOI: 10.1107/S0108767302005597  0.42
2002 Xu H, Hauptman HA, Weeks CM. Sine-enhanced Shake-and-Bake: the theoretical basis and applications to Se-atom substructures. Acta Crystallographica. Section D, Biological Crystallography. 58: 90-6. PMID 11752782 DOI: 10.1107/S0907444901017668  0.406
2002 Hauptman HA. The phase problem of X-ray crystallography Zeitschrift Fur Kristallographie. 217: 406-407. DOI: 10.1063/1.881207  0.319
2001 Arrow KJ, Axelrod J, Benacerraf B, Berg P, Bishop JM, Bloembergen N, Brown HC, Cibelli J, Cohen S, Cooper LN, Corey EJ, Cronin JW, Curl R, Dulbecco R, Fischer EH, ... ... Hauptman HA, et al. Nobel laureates' letter to President Bush. The Washington Post. A02. PMID 12462241  0.37
2000 Xu H, Weeks CM, Deacon AM, Miller R, Hauptman HA. Ill-conditioned Shake-and-Bake: the trap of the false minimum. Acta Crystallographica. Section a, Foundations of Crystallography. 56: 112-8. PMID 10772452 DOI: 10.1107/S0108767399014786  0.391
2000 Xu H, Hauptman HA, Weeks CM, Miller R. P1 Shake-and-Bake: can success be guaranteed? Acta Crystallographica. Section D, Biological Crystallography. 56: 238-40. PMID 10666616 DOI: 10.1107/S0907444999014961  0.382
2000 Hauptman H, Xu H. The Probabilistic Theory of the Structure Invariants Assuming a Substructure to be Known Acta Crystallographica Section a Foundations of Crystallography. 56: s6-s6. DOI: 10.1107/S0108767300021218  0.331
1999 Hauptman HA, Xu H, Weeks CM, Miller R. Exponential Shake-and-Bake: theoretical basis and applications. Acta Crystallographica. Section a, Foundations of Crystallography. 55: 891-900. PMID 10500992 DOI: 10.1107/S0108767399003918  0.342
1998 Hauptman HA. Shake-and-Bake, a recent advance in the direct methods of X-ray crystallography Journal of Molecular Structure. 470: 215-219. DOI: 10.1016/S0022-2860(98)00483-9  0.376
1997 Smith GD, Blessing RH, Ealick SE, Fontecilla-Camps JC, Hauptman HA, Housset D, Langs DA, Miller R. Ab initio structure determination and refinement of a scorpion protein toxin. Acta Crystallographica. Section D, Biological Crystallography. 53: 551-7. PMID 15299886 DOI: 10.1107/S0907444997005386  0.348
1997 Hauptman HA. Shake-and-bake: an algorithm for automatic solution ab initio of crystal structures. Methods in Enzymology. 277: 3-13. PMID 9379923 DOI: 10.1016/S0076-6879(97)77003-4  0.42
1997 Hauptman H. Phasing methods for protein crystallography. Current Opinion in Structural Biology. 7: 672-80. PMID 9345626 DOI: 10.1016/S0959-440X(97)80077-2  0.434
1997 Chang CS, Weeks CM, Miller R, Hauptman HA. Incorporating tangent refinement in the Shake-and-Bake formalism. Acta Crystallographica. Section a, Foundations of Crystallography. 53: 436-44. PMID 9232836 DOI: 10.1107/S0108767397003279  0.337
1997 Guo DY, Blessing RH, Langs DA, Hauptman HA. On integrating the techniques of direct methods with anomalous dispersion. IV. A simplified perturbation treatment for SAS phasing. Acta Crystallographica. Section a, Foundations of Crystallography. 53: 74-83. PMID 9037748 DOI: 10.1107/S0108767396011993  0.437
1996 Hauptman HA. The SAS maximal principle: a new approach to the phase problem. Acta Crystallographica. Section a, Foundations of Crystallography. 52: 490-6. PMID 8694994 DOI: 10.1107/S0108767396001237  0.375
1995 Langs DA, Guo D, Hauptman HA. Use of 'random-atom" phasing models to determine macromolecular heavy-atom replacement positions. Acta Crystallographica. Section D, Biological Crystallography. 51: 1020-4. PMID 15299770 DOI: 10.1107/S0907444995006044  0.384
1995 Langs DA, Guo D, Hauptman HA. TDSIR phasing: direct use of phase-invariant distributions in macromolecular crystallography. Acta Crystallographica. Section a, Foundations of Crystallography. 51: 535-42. PMID 7632380 DOI: 10.1107/S0108767395000870  0.438
1995 Langs DA, Miller R, Hauptman HA, Han GW. Use of the minimal function for partial structure development in direct methods. Acta Crystallographica. Section a, Foundations of Crystallography. 51: 81-7. PMID 7535538 DOI: 10.1107/S0108767394006914  0.372
1994 Weeks CM, DeTitta GT, Hauptman HA, Thuman P, Miller R. Structure solution by minimal-function phase refinement and Fourier filtering. II. Implementation and applications. Acta Crystallographica. Section a, Foundations of Crystallography. 50: 210-20. PMID 8166952 DOI: 10.1107/S0108767393008992  0.416
1994 DeTitta GT, Weeks CM, Thuman P, Miller R, Hauptman HA. Structure solution by minimal-function phase refinement and Fourier filtering. I. Theoretical basis. Acta Crystallographica. Section a, Foundations of Crystallography. 50: 203-10. PMID 8166951 DOI: 10.1107/S0108767393008980  0.432
1994 Guo DY, Blessing RH, Hauptman HA. On integrating the techniques of direct methods with anomalous dispersion. III. Estimation of two-wavelength two-phase structure invariants. Acta Crystallographica. Section a, Foundations of Crystallography. 50: 307-11. PMID 8024726 DOI: 10.1107/S0108767393009778  0.4
1993 Weeks CM, DeTitta GT, Miller R, Hauptman HA. Application of the minimal principle to peptide structures. Acta Crystallographica. Section D, Biological Crystallography. 49: 179-81. PMID 15299558 DOI: 10.1107/S090744499200876X  0.462
1993 Miller R, DeTitta GT, Jones R, Langs DA, Weeks CM, Hauptman HA. On the application of the minimal principle to solve unknown structures. Science (New York, N.Y.). 259: 1430-3. PMID 8451639 DOI: 10.1126/Science.8451639  0.417
1993 Hauptman H. A Minimal Principle in X-Ray Crystallography: Starting in a Small Way Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 442: 3-12. DOI: 10.1098/Rspa.1993.0086  0.385
1991 Guo DY, Blessing RH, Hauptman HA. On integrating the techniques of direct methods with anomalous dispersion. II. Statistical properties of the two-phase structure invariants. Acta Crystallographica. Section a, Foundations of Crystallography. 47: 340-5. PMID 1910634 DOI: 10.1107/S0108767391000892  0.392
1991 Han F, DeTitta G, Hauptman H. TELS: least-squares solution of the structure-invariant equations Acta Crystallographica Section a Foundations of Crystallography. 47: 484-490. DOI: 10.1107/S0108767391002969  0.393
1989 Velmurugan D, Hauptman HA. On integrating the techniques of direct methods with anomalous dispersion: the one‐phase structure seminvariants in the monoclinic and orthorhombic systems. I. Theoretical background Acta Crystallographica Section A. 45: 158-163. DOI: 10.1107/S0108767388010840  0.399
1989 Velmurugan D, Hauptman HA, Potter SA. On integrating the techniques of direct methods with anomalous dispersion: the one‐phase structure seminvariants in the monoclinic and orthorhombic systems. II. Applications Acta Crystallographica Section A. 45: 163-165. DOI: 10.1107/S0108767388010839  0.333
1988 Hauptman H. The role of crystallographic symmetry in the direct methods of X-ray crystallography Computers & Mathematics With Applications. 16: 385-396. DOI: 10.1016/0898-1221(88)90229-5  0.378
1986 Hauptman H. The Direct Methods of X-ray Crystallography Science. 233: 178-183. PMID 17737289 DOI: 10.1126/Science.233.4760.178  0.366
1985 Gilmore CJ, Hauptman H. A new method of estimating a triple phase invariant via its quintet extension: an assessment Acta Crystallographica Section A. 41: 457-462. DOI: 10.1107/S0108767385000976  0.321
1985 Hauptman H. Estimating the three‐phase structure invariants via their second neighborhoods Acta Crystallographica Section A. 41: 454-456. DOI: 10.1107/S0108767385000964  0.341
1984 Fortier S, Weeks CM, Hauptman H. On integrating the techniques of direct methods and isomorphous replacement. III. The three-phase invariant for the native and two-derivative case Acta Crystallographica Section a Foundations of Crystallography. 40: 646-651. DOI: 10.1107/S0108767384001331  0.633
1984 Fortier S, Weeks CM, Hauptman H. A simple interpretation of integrated direct methods – isomorphous replacement probability distributions Acta Crystallographica Section a Foundations of Crystallography. 40: 544-548. DOI: 10.1107/S0108767384001148  0.601
1982 Hauptman H. On integrating the techniques of direct methods with anomalous dispersion. I. The theoretical basis Acta Crystallographica Section A. 38: 632-641. DOI: 10.1107/S0567739482001314  0.474
1982 Hauptman H, Potter S, Weeks CM. On integrating the techniques of direct methods and isomorphous replacement. II. The first applications Acta Crystallographica Section A. 38: 294-300. DOI: 10.1107/S0567739482000643  0.408
1982 Hauptman H. On integrating the techniques of direct methods and isomorphous replacement. I. The theoretical basis Acta Crystallographica Section A. 38: 289-294. DOI: 10.1107/S0567739482000631  0.476
1981 Fortier S, Duax WL, Hauptman H. Problems of enantiomorph discrimination in direct methods Acta Crystallographica Section a Foundations of Crystallography. 37: C328-C328. DOI: 10.1107/S0108767381089812  0.486
1980 Putten NVD, Schenk H, Hauptman H. Application of the three-phase seminvariants to phase determination in P21 Acta Crystallographica Section A. 36: 897-903. DOI: 10.1107/S0567739480001891  0.427
1980 Putten NVD, Schenk H, Hauptman H. On the identity of the enantiomorph‐sensitive three‐phase structure seminvariants and variants in P21 and their use in procedures for phase determination Acta Crystallographica Section A. 36: 891-897. DOI: 10.1107/S056773948000188X  0.406
1979 Hauptman H. Probabilistic theory of the three-phase structure seminvariant in the space group P1. Proceedings of the National Academy of Sciences of the United States of America. 76: 4747-4749. PMID 16578753 DOI: 10.1073/Pnas.76.10.4747  0.344
1979 Fortier S, DeTitta G, Fronckowiak M, Smith GD, Hauptman HA. The crystal structure of the 5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid stereoisomer: an exercise in the application of a new automatic phasing procedure Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. 35: 2062-2066. DOI: 10.1107/S0567740879008463  0.554
1979 Hauptman HA, Potter S. The probabilistic theory of the three‐phase structure seminvariant in P21, with applications Acta Crystallographica Section A. 35: 371-381. DOI: 10.1107/S0567739479000954  0.313
1978 Hauptman H. The extension concept and its role in the probabilistic theory of the structure seminvariants Acta Crystallographica Section A. 34: 525-528. DOI: 10.1107/S0567739478001126  0.374
1978 Green EA, Hauptman H. Pairs inP21: probability distributions which lead to unique estimates of the two-phase structure seminvariants in the interval (–π,π) Acta Crystallographica Section A. 34: 230-241. DOI: 10.1107/S0567739478000455  0.444
1977 Fortier S, Hauptman H. Sextets in P1: The joint probability distribution of thirty‐one structure factors Acta Crystallographica Section A. 33: 694-696. DOI: 10.1107/S0567739477001788  0.317
1977 Fortier S, Hauptman H. Quintets: a joint probability distribution of fifteen structure factors Acta Crystallographica Section A. 33: 572-575. DOI: 10.1107/S0567739477001466  0.326
1977 Hauptman H. Quintets: a sequence of nested neighborhoods of the structure invariant φh + φk + φl + φm + φn Acta Crystallographica Section A. 33: 568-571. DOI: 10.1107/S0567739477001454  0.354
1977 Hauptman H. The probabilistic theory of the structure invariants φh + φk + φl + φm in P1 Acta Crystallographica Section A. 33: 556-564. DOI: 10.1107/S0567739477001430  0.354
1977 Hauptman H. A sequence of nested neighborhoods of the structure invariant φh + φk + φl + φm Acta Crystallographica Section A. 33: 553-555. DOI: 10.1107/S0567739477001429  0.36
1976 Dorset DL, Hauptman HA. Direct phase determination for quasi-kinematical electron diffraction intensity data from organic microcrystals. Ultramicroscopy. 1: 195-201. PMID 1028188 DOI: 10.1016/0304-3991(76)90034-6  0.422
1976 Hauptman H. Probabilistic theory of the structure invariants: extension to the unequal atom case with application to neutron diffraction Acta Crystallographica Section A. 32: 877-882. DOI: 10.1107/S0567739476001757  0.439
1976 Hauptman H, Green EA. Conditional probability distributions of the four-phase structure invariant φh+ φk+ φl+ φminP\overline{1} Acta Crystallographica Section A. 32: 45-49. DOI: 10.1107/S0567739476000077  0.308
1975 Hauptman H. A joint probability distribution of seven structure factors Acta Crystallographica Section A. 31: 671-679. DOI: 10.1107/S0567739475001416  0.321
1975 De Titta GT, Edmonds JW, Langs DA, Hauptman H. Use of negative quartet cosine invariants as a phasing figure of merit: NQEST Acta Crystallographica Section A. 31: 472-479. DOI: 10.1107/S0567739475001039  0.416
1972 Duax WL, Hauptman H. The crystal structure and molecular conformation of aldosterone Journal of the American Chemical Society. 94: 5467-5471. PMID 5040851 DOI: 10.1021/Ja00770A050  0.33
1972 Duax WL, Hauptman H, Weeks CM, Norton DA. Valinomycin crystal structure determination by direct methods. Science (New York, N.Y.). 176: 911-4. PMID 5033632 DOI: 10.1126/Science.176.4037.911  0.328
1972 Hauptman H. Some conditional distributions of the structure factors and related conditional expectation values Zeitschrift FüR Kristallographie. 135: 1-17. DOI: 10.1524/Zkri.1972.135.1-2.1  0.317
1972 Duax WL, Hauptman H. Crystal structure determination of valinomycin by direct methods Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. 28: 2912-2916. DOI: 10.1107/S0567740872007216  0.371
1972 Hauptman H, Duax WL. One-dimensional phases in P212121 Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. 28: 2622-2623. DOI: 10.1107/S0567740872006594  0.326
1972 Duax WL, Weeks CM, Hauptman H. Structure determination via the two-dimensional structure invariants Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. 28: 1857-1863. DOI: 10.1107/S056774087200514X  0.383
1972 Hauptman H, Duax WL. Strong enantiomorph discrimination via calculated cosine invariants Acta Crystallographica Section A. 28: 393-395. DOI: 10.1107/S0567739472001068  0.376
1971 Hauptman H. The probability distributions of several structure factors and their magnitudes Zeitschrift FüR Kristallographie - Crystalline Materials. 134. DOI: 10.1524/Zkri.1971.134.1-2.28  0.356
1971 Hauptman H, Fisher J, Weeks CM. Phase determination by least-squares analysis of structure invariants: discussion of this method as applied to two androstane derivatives Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. 27: 1550-1561. DOI: 10.1107/S0567740871004370  0.455
1971 Duax WL, Hauptman H, Weeks CM, Norton DA. The crystal structure determination of aldosterone Journal of the Chemical Society D: Chemical Communications. 1055-1056. DOI: 10.1039/C29710001055  0.38
1969 Cooper A, Norton DA, Hauptman H. Estrogenic steroids. 3. The crystal and molecular structure of estriol. Acta Crystallographica. Section B: Structural Crystallography and Crystal Chemistry. 25: 814-28. PMID 5819633 DOI: 10.1107/S0567740869003098  0.318
1969 Hauptman H, Fisher J, Hancock H, Norton DA. Phase determination for the estriol structure. Acta Crystallographica. Section B: Structural Crystallography and Crystal Chemistry. 25: 811-4. PMID 5819632 DOI: 10.1107/S0567740869003086  0.443
1966 Hauptman H. On the strong equivalence of structure invariants Acta Crystallographica. 21: 639-642. DOI: 10.1107/S0365110X66003621  0.381
1966 Hauptman H. On the equivalence of structure invariants Acta Crystallographica. 20: 816-819. DOI: 10.1107/S0365110X66001919  0.383
1964 Hauptman H. The role of molecular structure in the direct determination of phase Acta Crystallographica. 17: 1421-1433. DOI: 10.1107/S0365110X6400353X  0.418
1963 Hauptman H. Some new relationships among the structure invariants Acta Crystallographica. 16: 792-795. DOI: 10.1107/S0365110X63002048  0.338
1962 Hauptman H, Karle J. The calculation of phases from the Patterson function Acta Crystallographica. 15: 547-550. DOI: 10.1107/S0365110X62001413  0.341
1960 Smith JV, Karle IL, Hauptman H, Karle J. The crystal structure of spurrite, Ca5(SiO4)2CO3. II. Description of structures Acta Crystallographica. 13: 454-458. DOI: 10.1107/S0365110X60001096  0.323
1960 Hauptman H, Karle IL, Karle J. Crystal structure of spurrite, Ca5(SiO4)2CO3. I. Determination by the probability method Acta Crystallographica. 13: 451-453. DOI: 10.1107/S0365110X60001084  0.313
1959 Hauptman H, Karle J. Rational dependence and the renormalization of structure factors for phase determination Acta Crystallographica. 12: 846-850. DOI: 10.1107/S0365110X59003115  0.425
1958 Karle IL, Hauptman H, Karle J, Wing AB. Crystal and molecular structure ofp,p-dimethoxybenzophenone by the direct probability method Acta Crystallographica. 11: 257-263. DOI: 10.1107/S0365110X58000645  0.36
1957 Karle J, Hauptman H. A unified algebraic approach to the phase problem. II. Space group P1 Acta Crystallographica. 10: 515-524. DOI: 10.1107/S0365110X57001851  0.315
1955 Hauptman H, Karle J. A relationship among the structure-factor magnitudes forP1 Acta Crystallographica. 8: 355-355. DOI: 10.1107/S0365110X55001102  0.329
1954 Hauptman H, Karle J. Solution of the phase problem for space groupP\overline{1} Acta Crystallographica. 7: 369-374. DOI: 10.1107/S0365110X54001053  0.324
1953 Karle J, Hauptman H. Application of statistical methods to the naphthalene structure Acta Crystallographica. 6: 473-476. DOI: 10.1107/S0365110X53001344  0.374
1953 Karle J, Hauptman H. The probability distribution of the magnitude of a structure factor. I. The centrosymmetric crystal Acta Crystallographica. 6: 131-135. DOI: 10.1107/S0365110X5300048X  0.358
1952 Hauptman H, Karle J. Crystal-structure determination by means of a statistical distribution of interatomic vectors Acta Crystallographica. 5: 48-59. DOI: 10.1107/S0365110X52000125  0.37
1950 Hauptman H, Karle J. A geometric approach to the crystal structure problem Acta Crystallographica. 3: 478-478. DOI: 10.1107/S0365110X50001361  0.335
1950 Karle J, Hauptman H. The phases and magnitudes of the structure factors Acta Crystallographica. 3: 181-187. DOI: 10.1107/S0365110X50000446  0.418
1950 Hauptman H, Karle J. Relations among the crystal structure factors Physical Review. 80: 244-248. DOI: 10.1103/Physrev.80.244  0.372
1950 Hauptman H, Karle J. The structure of atoms from diffraction studies Physical Review. 77: 491-499. DOI: 10.1103/Physrev.77.491  0.343
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