Jerzy Leszczynski to Quantum Theory
This is a "connection" page, showing publications Jerzy Leszczynski has written about Quantum Theory.
Connection Strength
8.144
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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.
Score: 0.546
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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.
Score: 0.511
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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.
Score: 0.486
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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.
Score: 0.486
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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.
Score: 0.442
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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.
Score: 0.441
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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.
Score: 0.425
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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.
Score: 0.414
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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.
Score: 0.403
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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.
Score: 0.403
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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.
Score: 0.379
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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.
Score: 0.343
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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.
Score: 0.258
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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.
Score: 0.244
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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.
Score: 0.151
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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.
Score: 0.147
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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.
Score: 0.133
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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.
Score: 0.117
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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.
Score: 0.114
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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.
Score: 0.110
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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.
Score: 0.110
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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.
Score: 0.107
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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.
Score: 0.106
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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.
Score: 0.098
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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.
Score: 0.092
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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.
Score: 0.092
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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.
Score: 0.091
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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.
Score: 0.081
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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.
Score: 0.072
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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.
Score: 0.070
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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.
Score: 0.066
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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.
Score: 0.064
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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.
Score: 0.062
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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.
Score: 0.061
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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.
Score: 0.056
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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.
Score: 0.046
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Venkateswarlu D, Leszczynski J. Tautomeric equilibria in 8-oxopurines: implications for mutagenicity. J Comput Aided Mol Des. 1998 Jul; 12(4):373-82.
Score: 0.039
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Sponer J, Flori?n J, Hobza P, Leszczynski J. Nonplanar DNA base pairs. J Biomol Struct Dyn. 1996 Apr; 13(5):827-33.
Score: 0.033
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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.
Score: 0.029
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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.
Score: 0.027
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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.
Score: 0.025
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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.
Score: 0.024
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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.
Score: 0.023
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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.
Score: 0.022
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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.
Score: 0.020
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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.
Score: 0.020
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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.
Score: 0.017
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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.
Score: 0.012
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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.
Score: 0.009
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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.
Score: 0.008
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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.
Score: 0.008