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Haranczyk, Maciej

TitleComputational Staff Sci/Engr
InstitutionLawrence Berkeley National Lab
DepartmentComputational Research
Address1 Cyclotron Road
Berkeley CA 94720
Phone510/486-7749
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    Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Researchers can login to make corrections and additions, or contact us for help.
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    1. Witman M, Ling S, Boyd P, Barthel S, Haranczyk M, Slater B, Smit B. Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites. ACS Cent Sci. 2018 Feb 28; 4(2):235-245. PMID: 29532024.
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    2. Zimmermann NER, Hannah DC, Rong Z, Liu M, Ceder G, Haranczyk M, Persson KA. Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models. J Phys Chem Lett. 2018 Feb 01; 9(3):628-634. PMID: 29320200.
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    3. Elsaidi SK, Ongari D, Xu W, Mohamed MH, Haranczyk M, Thallapally PK. Xenon Recovery at Room Temperature using Metal-Organic Frameworks. Chemistry. 2017 Aug 10; 23(45):10758-10762. PMID: 28612499.
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    4. Ongari D, Boyd PG, Barthel S, Witman M, Haranczyk M, Smit B. Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. Langmuir. 2017 Dec 26; 33(51):14529-14538. PMID: 28636815.
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    5. Slater AG, Reiss PS, Pulido A, Little MA, Holden DL, Chen L, Chong SY, Alston BM, Clowes R, Haranczyk M, Briggs ME, Hasell T, Day GM, Cooper AI. Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages. ACS Cent Sci. 2017 Jul 26; 3(7):734-742. PMID: 28776015.
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    6. Witman M, Ling S, Jawahery S, Boyd PG, Haranczyk M, Slater B, Smit B. The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials. J Am Chem Soc. 2017 04 19; 139(15):5547-5557. PMID: 28357850.
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    7. Urbaszek P, Gajewicz A, Sikorska C, Haranczyk M, Puzyn T. Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C60 fullerene using Nano-QSPR. Beilstein J Nanotechnol. 2017; 8:752-761. PMID: 28487818.
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    8. Thornton AW, Simon CM, Kim J, Kwon O, Deeg KS, Konstas K, Pas SJ, Hill MR, Winkler DA, Haranczyk M, Smit B. Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage. Chem Mater. 2017 Apr 11; 29(7):2844-2854. PMID: 28413259.
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    9. Witman M, Ling S, Gladysiak A, Stylianou KC, Smit B, Slater B, Haranczyk M. Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture. J Phys Chem C Nanomater Interfaces. 2017 Jan 19; 121(2):1171-1181. PMID: 28127415.
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    10. Odziomek K, Ushizima D, Oberbek P, Kurzydlowski KJ, Puzyn T, Haranczyk M. Scanning electron microscopy image representativeness: morphological data on nanoparticles. J Microsc. 2017 Jan; 265(1):34-50. PMID: 27571322.
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    11. Banerjee D, Simon CM, Plonka AM, Motkuri RK, Liu J, Chen X, Smit B, Parise JB, Haranczyk M, Thallapally PK. Metal-organic framework with optimally selective xenon adsorption and separation. Nat Commun. 2016 Jun 13; 7:ncomms11831. PMID: 27291101; PMCID: PMC4909987.
    12. Paik D, Haranczyk M, Kim J. Towards accurate porosity descriptors based on guest-host interactions. J Mol Graph Model. 2016 05; 66:91-8. PMID: 27054971.
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    13. Gómez-Álvarez P, Hamad S, Haranczyk M, Ruiz-Salvador AR, Calero S. Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts. Dalton Trans. 2016 Jan 07; 45(1):216-25. PMID: 26600432.
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    14. Xiang Z, Mercado R, Huck JM, Wang H, Guo Z, Wang W, Cao D, Haranczyk M, Smit B. Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture. J Am Chem Soc. 2015 Oct 21; 137(41):13301-7. PMID: 26412410.
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    15. Lee JS, Vlaisavljevich B, Britt DK, Brown CM, Haranczyk M, Neaton JB, Smit B, Long JR, Queen WL. Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory. Adv Mater. 2015 Oct 14; 27(38):5785-96. PMID: 26033176.
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    16. Bao Y, Martin RL, Haranczyk M, Deem MW. In silico prediction of MOFs with high deliverable capacity or internal surface area. Phys Chem Chem Phys. 2015 May 14; 17(18):11962-73. PMID: 25716343.
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    17. Feng D, Wang K, Wei Z, Chen YP, Simon CM, Arvapally RK, Martin RL, Bosch M, Liu TF, Fordham S, Yuan D, Omary MA, Haranczyk M, Smit B, Zhou HC. Corrigendum: Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks. Nat Commun. 2015 Feb 05; 6:6106. PMID: 25652154.
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    18. Feng D, Wang K, Wei Z, Chen YP, Simon CM, Arvapally RK, Martin RL, Bosch M, Liu TF, Fordham S, Yuan D, Omary MA, Haranczyk M, Smit B, Zhou HC. Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks. Nat Commun. 2014 Dec 04; 5:5723. PMID: 25474702.
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    19. Yan F, Lartey M, Jariwala K, Bowser S, Damodaran K, Albenze E, Luebke DR, Nulwala HB, Smit B, Haranczyk M. Toward a Materials Genome Approach for ionic liquids: synthesis guided by ab initio property maps. J Phys Chem B. 2014 Nov 26; 118(47):13609-20. PMID: 25356930.
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    20. Buonaugurio A, Graham J, Buytendyk A, Bowen KH, Ryder MR, Keolopile ZG, Haranczyk M, Gutowski M. Communication: Remarkable electrophilicity of the oxalic acid monomer: an anion photoelectron spectroscopy and theoretical study. J Chem Phys. 2014 Jun 14; 140(22):221103. PMID: 24929367.
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    21. Martin RL, Simon CM, Smit B, Haranczyk M. In silico design of porous polymer networks: high-throughput screening for methane storage materials. J Am Chem Soc. 2014 Apr 02; 136(13):5006-22. PMID: 24611543.
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    22. Sarkisov L, Martin RL, Haranczyk M, Smit B. On the flexibility of metal-organic frameworks. J Am Chem Soc. 2014 Feb 12; 136(6):2228-31. PMID: 24460112.
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    23. Simon CM, Kim J, Lin LC, Martin RL, Haranczyk M, Smit B. Optimizing nanoporous materials for gas storage. Phys Chem Chem Phys. 2014 Mar 28; 16(12):5499-513. PMID: 24394864.
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    24. Haranczyk M, Lin LC, Lee K, Martin RL, Neaton JB, Smit B. Methane storage capabilities of diamond analogues. Phys Chem Chem Phys. 2013 Dec 28; 15(48):20937-42. PMID: 24202112.
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    25. Jiang S, Jelfs KE, Holden D, Hasell T, Chong SY, Haranczyk M, Trewin A, Cooper AI. Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids. J Am Chem Soc. 2013 Nov 27; 135(47):17818-30. PMID: 24156758.
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    26. Keolopile ZG, Gutowski M, Haranczyk M. Discovery of Most Stable Structures of Neutral and Anionic Phenylalanine through Automated Scanning of Tautomeric and Conformational Spaces. J Chem Theory Comput. 2013 Oct 08; 9(10):4374-81. PMID: 26589154.
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    27. Pinheiro M, Martin RL, Rycroft CH, Jones A, Iglesia E, Haranczyk M. Characterization and comparison of pore landscapes in crystalline porous materials. J Mol Graph Model. 2013 Jul; 44:208-19. PMID: 23876827.
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    28. Martin RL, Haranczyk M. Optimization-Based Design of Metal-Organic Framework Materials. J Chem Theory Comput. 2013 Jun 11; 9(6):2816-25. PMID: 26583871.
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    29. Yan F, Lartey M, Damodaran K, Albenze E, Thompson RL, Kim J, Haranczyk M, Nulwala HB, Luebke DR, Smit B. Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort. Phys Chem Chem Phys. 2013 Mar 07; 15(9):3264-72. PMID: 23348234.
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    30. Kim J, Lin LC, Swisher JA, Haranczyk M, Smit B. Predicting large CO2 adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture. J Am Chem Soc. 2012 Nov 21; 134(46):18940-3. PMID: 23137005.
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    31. Haranczyk M, Urbaszek P, Ng EG, Puzyn T. Combinatorial × computational × cheminformatics (C3) approach to characterization of congeneric libraries of organic pollutants. J Chem Inf Model. 2012 Nov 26; 52(11):2902-9. PMID: 23036090.
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    32. Martin RL, Willems TF, Lin LC, Kim J, Swisher JA, Smit B, Haranczyk M. Similarity-driven discovery of zeolite materials for adsorption-based separations. Chemphyschem. 2012 Nov 12; 13(16):3595-7. PMID: 22915542.
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    33. Kim J, Lin LC, Martin RL, Swisher JA, Haranczyk M, Smit B. Large-scale computational screening of zeolites for ethane/ethene separation. Langmuir. 2012 Aug 14; 28(32):11914-9. PMID: 22784373.
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    34. Lin LC, Berger AH, Martin RL, Kim J, Swisher JA, Jariwala K, Rycroft CH, Bhown AS, Deem MW, Haranczyk M, Smit B. In silico screening of carbon-capture materials. Nat Mater. 2012 May 27; 11(7):633-41. PMID: 22635045.
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    35. Kim J, Martin RL, Rübel O, Haranczyk M, Smit B. High-Throughput Characterization of Porous Materials Using Graphics Processing Units. J Chem Theory Comput. 2012 May 08; 8(5):1684-93. PMID: 26593662.
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    36. Martin RL, Smit B, Haranczyk M. Addressing challenges of identifying geometrically diverse sets of crystalline porous materials. J Chem Inf Model. 2012 Feb 27; 52(2):308-18. PMID: 22098053.
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    37. Haranczyk M, Sethian JA. Automatic Structure Analysis in High-Throughput Characterization of Porous Materials. J Chem Theory Comput. 2010 Nov 09; 6(11):3472-80. PMID: 26617098.
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    38. Storoniak P, Mazurkiewicz K, Haranczyk M, Gutowski M, Rak J, Eustis SN, Ko YJ, Wang H, Bowen KH. The anionic (9-methyladenine)-(1-methylthymine) base pair solvated by formic acid. A computational and photoelectron spectroscopy study. J Phys Chem B. 2010 Sep 02; 114(34):11353-62. PMID: 20701309.
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    39. Haranczyk M, Puzyn T, Ng EG. On enumeration of congeners of common persistent organic pollutants. Environ Pollut. 2010 Aug; 158(8):2786-9. PMID: 20619175.
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    40. Theisen K, Smit B, Haranczyk M. Chemical hieroglyphs: abstract depiction of complex void space topology of nanoporous materials. J Chem Inf Model. 2010 Apr 26; 50(4):461-9. PMID: 20218697.
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    41. Haranczyk M, Gutowski M. Combinatorial-computational-chemoinformatics (C3) approach to finding and analyzing low-energy tautomers. J Comput Aided Mol Des. 2010 Jun; 24(6-7):627-38. PMID: 20361238; PMCID: PMC2886899.
    42. Mostrag A, Puzyn T, Haranczyk M. Modeling the overall persistence and environmental mobility of sulfur-containing polychlorinated organic compounds. Environ Sci Pollut Res Int. 2010 Feb; 17(2):470-7. PMID: 19937279.
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    43. Kamerlin SC, Haranczyk M, Warshel A. Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models. Chemphyschem. 2009 May 11; 10(7):1125-34. PMID: 19301306.
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    44. Al Khalifa A, Haranczyk M, Holliday J. Comparison of nonbinary similarity coefficients for similarity searching, clustering and compound selection. J Chem Inf Model. 2009 May; 49(5):1193-201. PMID: 19405526.
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    45. Yu W, Liang L, Lin Z, Ling S, Haranczyk M, Gutowski M. Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids. J Comput Chem. 2009 Mar; 30(4):589-600. PMID: 18711717.
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    46. Kamerlin SC, Haranczyk M, Warshel A. Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies. J Phys Chem B. 2009 Feb 05; 113(5):1253-72. PMID: 19055405; PMCID: PMC2679392.
    47. Bachorz RA, Lupica G, Gutowski M, Haranczyk M. Electrostatic potential maps of damaged DNA studied by image analysis tools. 8-Oxoguanine and abasic site lesions. J Mol Model. 2009 Jul; 15(7):817-27. PMID: 19130099.
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    48. Puzyn T, Suzuki N, Haranczyk M. How do the partitioning properties of polyhalogenated POPs change when chlorine is replaced with bromine? Environ Sci Technol. 2008 Jul 15; 42(14):5189-95. PMID: 18754368.
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    49. Haranczyk M, Gutowski M, Warshel A. Solvation free energies of molecules. The most stable anionic tautomers of uracil. Phys Chem Chem Phys. 2008 Aug 14; 10(30):4442-8. PMID: 18654684; PMCID: PMC2562795.
    50. Haranczyk M, Holliday J, Willett P, Gutowski M. Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine. J Comput Chem. 2008 Jun; 29(8):1277-91. PMID: 18161682.
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    51. Puzyn T, Suzuki N, Haranczyk M, Rak J. Calculation of quantum-mechanical descriptors for QSPR at the DFT level: is it necessary? J Chem Inf Model. 2008 Jun; 48(6):1174-80. PMID: 18510372.
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    52. Pisliakov AV, Sharma PK, Chu ZT, Haranczyk M, Warshel A. Electrostatic basis for the unidirectionality of the primary proton transfer in cytochrome c oxidase. Proc Natl Acad Sci U S A. 2008 Jun 03; 105(22):7726-31. PMID: 18509049; PMCID: PMC2409407.
    53. Haranczyk M, Gutowski M. Visualization of Molecular Orbitals and the Related Electron Densities. J Chem Theory Comput. 2008 May; 4(5):689-93. PMID: 26621083.
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    54. Rosta E, Haranczyk M, Chu ZT, Warshel A. Accelerating QM/MM free energy calculations: representing the surroundings by an updated mean charge distribution. J Phys Chem B. 2008 May 08; 112(18):5680-92. PMID: 18412414; PMCID: PMC2651397.
    55. Haranczyk M, Gutowski M. Effect of excess electron and one water molecule on relative stability of the canonical and zwitterionic tautomers of glycine. J Chem Phys. 2008 Mar 28; 128(12):125101. PMID: 18376976.
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    56. Haranczyk M, Holliday J. Comparison of similarity coefficients for clustering and compound selection. J Chem Inf Model. 2008 Mar; 48(3):498-508. PMID: 18293953.
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    57. Eustis SN, Radisic D, Bowen KH, Bachorz RA, Haranczyk M, Schenter GK, Gutowski M. Electron-driven acid-base chemistry: proton transfer from hydrogen chloride to ammonia. Science. 2008 Feb 15; 319(5865):936-9. PMID: 18276886.
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    58. Haranczyk M, Lupica G, Dabkowska I, Gutowski M. Cylindrical projection of electrostatic potential and image analysis tools for damaged DNA: the substitution of thymine with thymine glycol. J Phys Chem B. 2008 Feb 21; 112(7):2198-206. PMID: 18225889.
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    59. Haranczyk M, Gutowski M, Li X, Bowen KH. Adiabatically bound valence anions of guanine. J Phys Chem B. 2007 Dec 27; 111(51):14073-6. PMID: 18052154.
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    60. Li X, Bowen KH, Haranczyk M, Bachorz RA, Mazurkiewicz K, Rak J, Gutowski M. Photoelectron spectroscopy of adiabatically bound valence anions of rare tautomers of the nucleic acid bases. J Chem Phys. 2007 Nov 07; 127(17):174309. PMID: 17994820.
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    61. Haranczyk M, Gutowski M, Li X, Bowen KH. Bound anionic states of adenine. Proc Natl Acad Sci U S A. 2007 Mar 20; 104(12):4804-7. PMID: 17360375; PMCID: PMC1829219.
    62. Haranczyk M, Gutowski M. Quantum mechanical energy-based screening of combinatorially generated library of tautomers. TauTGen: a tautomer generator program. J Chem Inf Model. 2007 Mar-Apr; 47(2):686-94. PMID: 17381178.
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    63. Mazurkiewicz K, Haranczyk M, Gutowski M, Rak J, Radisic D, Eustis SN, Wang D, Bowen KH. Valence anions in complexes of adenine and 9-methyladenine with formic acid: stabilization by intermolecular proton transfer. J Am Chem Soc. 2007 Feb 07; 129(5):1216-24. PMID: 17263404.
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    64. Haranczyk M, Miller JH, Gutowski M. Differences in electrostatic potential around DNA fragments containing adenine and 8-oxo-adenine. An analysis based on regular cylindrical projection. J Mol Graph Model. 2007 Jul; 26(1):282-9. PMID: 17224288.
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    65. Haranczyk M, Rak J, Gutowski M. Stabilization of very rare tautomers of 1-methylcytosine by an excess electron. J Phys Chem A. 2005 Dec 22; 109(50):11495-503. PMID: 16354040.
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    66. Haranczyk M, Gutowski M. Finding adiabatically bound anions of guanine through a combinatorial computational approach. Angew Chem Int Ed Engl. 2005 Oct 14; 44(40):6585-8. PMID: 16163776.
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    67. Haranczyk M, Rak J, Gutowski M, Radisic D, Stokes ST, Bowen KH. Intermolecular proton transfer in anionic complexes of uracil with alcohols. J Phys Chem B. 2005 Jul 14; 109(27):13383-91. PMID: 16852671.
      View in: PubMed
    68. Bachorz RA, Haranczyk M, Dabkowska I, Rak J, Gutowski M. Anion of the formic acid dimer as a model for intermolecular proton transfer induced by a pi* excess electron. J Chem Phys. 2005 May 22; 122(20):204304. PMID: 15945721.
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    69. Haranczyk M, Gutowski M. Valence and dipole-bound anions of the most stable tautomers of guanine. J Am Chem Soc. 2005 Jan 19; 127(2):699-706. PMID: 15643895.
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