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Connection

Jerzy Leszczynski to Quantum Theory

This is a "connection" page, showing publications Jerzy Leszczynski has written about Quantum Theory.
Connection Strength

8.144
  1. Karabulut S, Sizochenko N, Orhan A, Leszczynski J. A DFT-based QSAR study on inhibition of human dihydrofolate reductase. J Mol Graph Model. 2016 11; 70:23-29.
    View in: PubMed
    Score: 0.546
  2. Zubatiuk T, Kukuev MA, Korolyova AS, Gorb L, Nyporko A, Hovorun D, Leszczynski J. Structure and Binding Energy of Double-Stranded A-DNA Mini-helices: Quantum-Chemical Study. J Phys Chem B. 2015 Oct 08; 119(40):12741-9.
    View in: PubMed
    Score: 0.511
  3. Reis H, Rasulev B, Papadopoulos MG, Leszczynski J. Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes. Curr Top Med Chem. 2015; 15(18):1845-58.
    View in: PubMed
    Score: 0.486
  4. Mikolajczyk A, Pinto HP, Gajewicz A, Puzyn T, Leszczynski J. Ab Initio Studies of Anatase TiO2 (101) Surface-supported Au8 Clusters. Curr Top Med Chem. 2015; 15(18):1859-67.
    View in: PubMed
    Score: 0.486
  5. Kadlubanski P, Calder?n-Mojica K, Rodriguez WA, Majumdar D, Roszak S, Leszczynski J. Role of the multipolar electrostatic interaction energy components in strong and weak cation-p interactions. J Phys Chem A. 2013 Aug 22; 117(33):7989-8000.
    View in: PubMed
    Score: 0.442
  6. Wang J, Gu J, Nguyen MT, Springsteen G, Leszczynski J. From formamide to purine: a self-catalyzed reaction pathway provides a feasible mechanism for the entire process. J Phys Chem B. 2013 Aug 15; 117(32):9333-42.
    View in: PubMed
    Score: 0.441
  7. Sviatenko LK, Gorb L, Hill FC, Leszczynski J. Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds. J Comput Chem. 2013 May 15; 34(13):1094-100.
    View in: PubMed
    Score: 0.425
  8. Scott AM, Gorb L, Mobley EA, Hill FC, Leszczynski J. Predictions of Gibbs free energies for the adsorption of polyaromatic and nitroaromatic environmental contaminants on carbonaceous materials: efficient computational approach. Langmuir. 2012 Sep 18; 28(37):13307-17.
    View in: PubMed
    Score: 0.414
  9. Wang J, Gu J, Leszczynski J. The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines. J Comput Chem. 2012 Jul 15; 33(19):1587-93.
    View in: PubMed
    Score: 0.403
  10. Hill FC, Sviatenko LK, Gorb L, Okovytyy SI, Blaustein GS, Leszczynski J. DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds. Chemosphere. 2012 Jul; 88(5):635-43.
    View in: PubMed
    Score: 0.403
  11. Wang J, Gu J, Leszczynski J. The electronic spectra of the sandwich stacked PFBT: a theoretical study. J Phys Chem A. 2011 Jun 23; 115(24):6376-82.
    View in: PubMed
    Score: 0.379
  12. Kholod YA, Muratov EN, Gorb LG, Hill FC, Artemenko AG, Kuz'min VE, Qasim M, Leszczynski J. Application of quantum chemical approximations to environmental problems: prediction of water solubility for nitro compounds. Environ Sci Technol. 2009 Dec 15; 43(24):9208-15.
    View in: PubMed
    Score: 0.343
  13. Podolyan Y, Gorb L, Leszczynski J. Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base. J Phys Chem A. 2005 Nov 17; 109(45):10445-50.
    View in: PubMed
    Score: 0.258
  14. Wang J, Roszak S, Gu J, Leszczynski J. Comprehensive global energy minimum modeling of the sarin-serine adduct. J Phys Chem B. 2005 Jan 20; 109(2):1006-14.
    View in: PubMed
    Score: 0.244
  15. Kapusta K, Sizochenko N, Karabulut S, Okovytyy S, Voronkov E, Leszczynski J. QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors. J Mol Model. 2018 Feb 17; 24(3):59.
    View in: PubMed
    Score: 0.151
  16. Gorb L, Zubatiuk TA, Zubatyuk R, Hovorun D, Leszczynski J. d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics. J Mol Model. 2017 Sep 26; 23(10):289.
    View in: PubMed
    Score: 0.147
  17. Gu J, Wang J, Leszczynski J. Electron interaction with a DNA duplex: dCpdC:dGpdG. Phys Chem Chem Phys. 2016 05 21; 18(19):13657-65.
    View in: PubMed
    Score: 0.133
  18. Sviatenko LK, Gorb L, Hovorun D, Leszczynski J. In silico kinetics and mechanism of interaction of cis-2-butene-1,4-dial with 2'-deoxycytidine. Chem Res Toxicol. 2014 Jun 16; 27(6):981-9.
    View in: PubMed
    Score: 0.117
  19. Gu J, Wang J, Leszczynski J. Electron interaction with phosphate cytidine oligomer dCpdC: base-centered radical anions and their electronic spectra. J Phys Chem B. 2014 Jan 30; 118(4):915-20.
    View in: PubMed
    Score: 0.114
  20. Karabulut S, Namli H, Leszczynski J. Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint. J Comput Aided Mol Des. 2013 Aug; 27(8):681-8.
    View in: PubMed
    Score: 0.110
  21. Chomicz L, Leszczynski J, Rak J. Electron-induced degradation of 8-bromo-2'-deoxyadenosine 3',5'-diphosphate, a DNA radiosensitizing nucleotide. J Phys Chem B. 2013 Jul 25; 117(29):8681-8.
    View in: PubMed
    Score: 0.110
  22. Palamarchuk GV, Shishkin OV, Gorb L, Leszczynski J. Nucleic acid bases in anionic 2'-deoxyribonucleotides: a DFT/B3LYP study of structures, relative stability, and proton affinities. J Phys Chem B. 2013 Mar 14; 117(10):2841-9.
    View in: PubMed
    Score: 0.107
  23. Dinadayalane TC, Paytakov G, Leszczynski J. Computational study on C-H...p interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene. J Mol Model. 2013 Jul; 19(7):2855-64.
    View in: PubMed
    Score: 0.106
  24. Gu J, Wang J, Leszczynski J. Low energy electron attachment to the adenosine site of DNA. J Phys Chem B. 2011 Dec 15; 115(49):14831-7.
    View in: PubMed
    Score: 0.098
  25. Furmanchuk A, Isayev O, Gorb L, Shishkin OV, Hovorun DM, Leszczynski J. Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration. Phys Chem Chem Phys. 2011 Mar 14; 13(10):4311-7.
    View in: PubMed
    Score: 0.092
  26. Nguyen VS, Abbott HL, Dawley MM, Orlando TM, Leszczynski J, Nguyen MT. Theoretical study of formamide decomposition pathways. J Phys Chem A. 2011 Feb 10; 115(5):841-51.
    View in: PubMed
    Score: 0.092
  27. Liao MS, Bonifassi P, Leszczynski J, Ray PC, Huang MJ, Watts JD. Structure, bonding, and linear optical properties of a series of silver and gold nanorod clusters: DFT/TDDFT studies. J Phys Chem A. 2010 Dec 09; 114(48):12701-8.
    View in: PubMed
    Score: 0.091
  28. Okovytyy SI, Sviatenko LK, Gaponov AO, Tarabara IN, Kasyan LI, Leszczynski J. Theoretical study of mechanism of 2,3-dihydro-1,5-benzodiazepin-2-ones hydrazinolysis. J Phys Chem A. 2009 Feb 26; 113(8):1475-80.
    View in: PubMed
    Score: 0.081
  29. Sponer JE, R?blova K, Mokdad A, Sychrovsk? V, Leszczynski J, Sponer J. Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view. J Phys Chem B. 2007 Aug 02; 111(30):9153-64.
    View in: PubMed
    Score: 0.072
  30. Zubatyuk RI, Volovenko YM, Shishkin OV, Gorb L, Leszczynski J. Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems. J Org Chem. 2007 Feb 02; 72(3):725-35.
    View in: PubMed
    Score: 0.070
  31. Shishkin OV, Palamarchuk GV, Gorb L, Leszczynski J. Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study. J Phys Chem B. 2006 Mar 09; 110(9):4413-22.
    View in: PubMed
    Score: 0.066
  32. Sponer JE, Leszczynski J, Sychrovsk? V, Sponer J. Sugar edge/sugar edge base pairs in RNA: stabilities and structures from quantum chemical calculations. J Phys Chem B. 2005 Oct 06; 109(39):18680-9.
    View in: PubMed
    Score: 0.064
  33. Sponer JE, Spackov? N, Kulhanek P, Leszczynski J, Sponer J. Non-Watson-Crick base pairing in RNA. quantum chemical analysis of the cis Watson-Crick/sugar edge base pair family. J Phys Chem A. 2005 Mar 17; 109(10):2292-301.
    View in: PubMed
    Score: 0.062
  34. Gorb L, Shishkin O, Leszczynski J. Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation. J Biomol Struct Dyn. 2005 Feb; 22(4):441-54.
    View in: PubMed
    Score: 0.061
  35. Burda JV, Leszczynski J. How strong can the bend be on a DNA helix from cisplatin? DFT and MP2 quantum chemical calculations of cisplatin-bridged DNA purine bases. Inorg Chem. 2003 Nov 03; 42(22):7162-72.
    View in: PubMed
    Score: 0.056
  36. Gorb L, Podolyan Y, Leszczynski J, Siebrand W, Fern?ndez-Ramos A, Smedarchina Z. A quantum-dynamics study of the prototropic tautomerism of guanine and its contribution to spontaneous point mutations in Escherichia coli. Biopolymers. 2001-2002; 61(1):77-83.
    View in: PubMed
    Score: 0.046
  37. Venkateswarlu D, Leszczynski J. Tautomeric equilibria in 8-oxopurines: implications for mutagenicity. J Comput Aided Mol Des. 1998 Jul; 12(4):373-82.
    View in: PubMed
    Score: 0.039
  38. Sponer J, Flori?n J, Hobza P, Leszczynski J. Nonplanar DNA base pairs. J Biomol Struct Dyn. 1996 Apr; 13(5):827-33.
    View in: PubMed
    Score: 0.033
  39. Rhaman MM, Ahmed L, Wang J, Powell DR, Leszczynski J, Hossain MA. Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water. Org Biomol Chem. 2014 Apr 07; 12(13):2045-8.
    View in: PubMed
    Score: 0.029
  40. Nguyen VS, Orlando TM, Leszczynski J, Nguyen MT. Theoretical study of the decomposition of formamide in the presence of water molecules. J Phys Chem A. 2013 Mar 28; 117(12):2543-55.
    View in: PubMed
    Score: 0.027
  41. Gu J, Leszczynski J, Schaefer HF. Interactions of electrons with bare and hydrated biomolecules: from nucleic acid bases to DNA segments. Chem Rev. 2012 Nov 14; 112(11):5603-40.
    View in: PubMed
    Score: 0.025
  42. Zimmermann T, Leszczynski J, Burda JV. Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study. J Mol Model. 2011 Sep; 17(9):2385-93.
    View in: PubMed
    Score: 0.024
  43. Nguyen VS, Swinnen S, Leszczynski J, Nguyen MT. Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane. Phys Chem Chem Phys. 2011 Apr 14; 13(14):6649-56.
    View in: PubMed
    Score: 0.023
  44. Sponer JE, V?zquez-Mayagoitia A, Sumpter BG, Leszczynski J, Sponer J, Otyepka M, Ban?s P, Fuentes-Cabrera M. Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues. Chemistry. 2010 Mar 08; 16(10):3057-65.
    View in: PubMed
    Score: 0.022
  45. Kusic H, Rasulev B, Leszczynska D, Leszczynski J, Koprivanac N. Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study. Chemosphere. 2009 May; 75(8):1128-34.
    View in: PubMed
    Score: 0.020
  46. Qasim M, Gorb L, Magers D, Honea P, Leszczynski J, Moore B, Taylor L, Middleton M. Structure and reactivity of TNT and related species: application of spectroscopic approaches and quantum-chemical approximations toward understanding transformation mechanisms. J Hazard Mater. 2009 Aug 15; 167(1-3):154-63.
    View in: PubMed
    Score: 0.020
  47. Sponer JE, Leszczynski J, Sponer J. Mechanism of action of anticancer titanocene derivatives: an insight from quantum chemical calculations. J Phys Chem B. 2006 Oct 05; 110(39):19632-6.
    View in: PubMed
    Score: 0.017
  48. Sponer JE, Leszczynski J, Glah? F, Lippert B, Sponer J. Protonation of platinated adenine nucleobases. Gas phase vs condensed phase picture. Inorg Chem. 2001 Jul 02; 40(14):3269-78.
    View in: PubMed
    Score: 0.012
  49. Sponer J, Gabb HA, Leszczynski J, Hobza P. Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study. Biophys J. 1997 Jul; 73(1):76-87.
    View in: PubMed
    Score: 0.009
  50. Sponer J, Leszczynski J, Hobza P. Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies. J Biomol Struct Dyn. 1996 Aug; 14(1):117-35.
    View in: PubMed
    Score: 0.008
  51. Szczepaniak K, Person WB, Leszczynski J, Kwiatkowski JS. Tautomerism of thioguanine. Experimental matrix isolation and theoretical quantum-mechanical studies. Postepy Biochem. 1995; 41(5 Suppl):300-8.
    View in: PubMed
    Score: 0.008
Connection Strength

The connection strength for concepts is the sum of the scores for each matching publication.

Publication scores are based on many factors, including how long ago they were written and whether the person is a first or senior author.
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