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Year Citation  Score
2023 Tom R, Gao S, Yang Y, Zhao K, Bier I, Buchanan EA, Zaykov A, Havlas Z, Michl J, Marom N. Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization. Chemistry of Materials : a Publication of the American Chemical Society. 35: 1373-1386. PMID 36999121 DOI: 10.1021/acs.chemmater.2c03444  0.359
2019 Ryerson JL, Zaykov A, Aguilar Suarez LE, Havenith RWA, Stepp BR, Dron PI, Kaleta J, Akdag A, Teat SJ, Magnera TF, Miller JR, Havlas Z, Broer R, Faraji S, Michl J, et al. Structure and photophysics of indigoids for singlet fission: Cibalackrot. The Journal of Chemical Physics. 151: 184903. PMID 31731849 DOI: 10.1063/1.5121863  0.429
2019 Zaykov A, Felkel P, Buchanan EA, Jovanovic M, Havenith RWA, Kathir RK, Broer R, Havlas Z, Michl J. Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model. Journal of the American Chemical Society. PMID 31509712 DOI: 10.1021/Jacs.9B08173  0.436
2019 Buchanan EA, Kaleta J, Wen J, Lapidus SH, Cisarova I, Havlas Z, Johnson J, Michl J. Molecular Packing and Singlet Fission: The Parent and Three Fluorinated 1,3-Diphenylisobenzofurans. The Journal of Physical Chemistry Letters. PMID 30883125 DOI: 10.1021/Acs.Jpclett.8B03875  0.36
2019 Hobza P, Havlas Z. Blue-Shifting Hydrogen Bonds. Chemical Reviews. 100: 4253-4264. PMID 11749346 DOI: 10.1021/Cr990050Q  0.577
2019 Buchanan EA, Havlas Z, Michl J. Optimal Arrangements of Tetracene Molecule Pairs for Fast Singlet Fission Bulletin of the Chemical Society of Japan. 92: 1960-1971. DOI: 10.1246/Bcsj.20190229  0.371
2019 Wen J, Turowski M, Dron PI, Chalupský J, Grotjahn R, Maier TM, Fatur SM, Havlas Z, Johnson JC, Kaupp M, Michl J. Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives The Journal of Physical Chemistry C. 124: 60-69. DOI: 10.1021/Acs.Jpcc.9B08955  0.405
2018 Wen J, Han B, Havlas Z, Michl J. An MS-CASPT2 Calculation of the Excited Electronic States of an Axial Difluoroborondipyrromethene (BODIPY) Dimer. Journal of Chemical Theory and Computation. PMID 29874458 DOI: 10.1021/Acs.Jctc.8B00136  0.396
2017 Buchanan EA, Havlas Z, Michl J. Singlet Fission: Optimization of Chromophore Dimer Geometry Advances in Quantum Chemistry. 75: 175-227. DOI: 10.1016/Bs.Aiq.2017.03.005  0.42
2016 Schrauben JN, Akdag A, Wen J, Havlas Z, Ryerson JL, Smith MB, Michl J, Johnson JC. Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran. The Journal of Physical Chemistry. A. PMID 27158903 DOI: 10.1021/Acs.Jpca.6B00826  0.455
2016 Craig PR, Havlas Z, Trujillo M, Rempala P, Kirby JP, Miller JR, Noll BC, Michl J. Electronic Spectra of the Tetraphenylcyclobutadienecyclopentadienylnickel(II) Cation and Radical. The Journal of Physical Chemistry. A. PMID 27136127 DOI: 10.1021/Acs.Jpca.6B00648  0.412
2016 Havlas Z, Michl J. Guidance for Mutual Disposition of Chromophores for Singlet Fission Israel Journal of Chemistry. 56: 96-106. DOI: 10.1002/Ijch.201500054  0.394
2015 Wen J, Havlas Z, Michl J. Captodatively stabilized biradicaloids as chromophores for singlet fission. Journal of the American Chemical Society. 137: 165-72. PMID 25478747 DOI: 10.1021/Ja5070476  0.378
2014 Kottas GS, Brotin T, Schwab PFH, Gala K, Havlas Z, Kirby JP, Miller JR, Michl J. Tetraarylcyclobutadienecyclopentadienylcobalt complexes: Synthesis, electronic spectra, magnetic circular dichroism, linear dichroism, and TD DFT calculations Organometallics. 33: 3251-3264. DOI: 10.1021/Om400403J  0.404
2014 Ryerson JL, Schrauben JN, Ferguson AJ, Sahoo SC, Naumov P, Havlas Z, Michl J, Nozik AJ, Johnson JC. Two thin film polymorphs of the singlet fission compound 1,3-diphenylisobenzofuran Journal of Physical Chemistry C. 118: 12121-12132. DOI: 10.1021/Jp502122D  0.308
2013 Johnson JC, Akdag A, Zamadar M, Chen X, Schwerin AF, Paci I, Smith MB, Havlas Z, Miller JR, Ratner MA, Nozik AJ, Michl J. Toward designed singlet fission: solution photophysics of two indirectly coupled covalent dimers of 1,3-diphenylisobenzofuran. The Journal of Physical Chemistry. B. 117: 4680-95. PMID 23383860 DOI: 10.1021/Jp310979Q  0.398
2012 Akdag A, Havlas Z, Michl J. Search for a small chromophore with efficient singlet fission: biradicaloid heterocycles. Journal of the American Chemical Society. 134: 14624-31. PMID 22876879 DOI: 10.1021/Ja3063327  0.348
2011 Fete MG, Havlas Z, Michl J. HCB11(CF3)(n)F(11-n)-: inert anions with high anodic oxidation potentials. Journal of the American Chemical Society. 133: 4123-31. PMID 21341661 DOI: 10.1021/Ja111035K  0.358
2010 Schwerin AF, Johnson JC, Smith MB, Sreearunothai P, Popović D, Cerný J, Havlas Z, Paci I, Akdag A, MacLeod MK, Chen X, David DE, Ratner MA, Miller JR, Nozik AJ, et al. Toward designed singlet fission: electronic states and photophysics of 1,3-diphenylisobenzofuran. The Journal of Physical Chemistry. A. 114: 1457-73. PMID 20025258 DOI: 10.1021/Jp907401T  0.49
2010 Zharov I, King BT, Havlas Z, Pardi A, Michl J. ChemInform Abstract: Crystal Structure of n-Bu3Sn+ CB11Me12-. Cheminform. 32: no-no. DOI: 10.1002/chin.200107026  0.309
2009 Svozil D, Frigato T, Havlas Z, Jungwirth P. Ab initio electronic structure of thymine anions. Physical Chemistry Chemical Physics : Pccp. 7: 840-5. PMID 19791370 DOI: 10.1039/B415007D  0.489
2009 Lepšík M, Srnec M, Hnyk D, Grüner B, Plešek J, Havlas Z, Rulíšek L. exo-Substituent effects in halogenated icosahedral (B12H122–) and octahedral (B6H62–) closo-borane skeletons: chemical reactivity studied by experimental and quantum chemical methods Collection of Czechoslovak Chemical Communications. 74: 1-27. DOI: 10.1135/Cccc2008189  0.717
2009 Oliva JM, Serrano-Andrés L, Havlas Z, Michl J. On the electronic structure of a dianion, a radical anion, and a neutral biradical (HB)11C{single bond}C{triple bond, long}C{single bond}C(BH)11 carborane dimer Journal of Molecular Structure: Theochem. 912: 13-20. DOI: 10.1016/J.Theochem.2009.01.033  0.445
2008 Kožíšek M, Svatoš A, Buděšínský M, Muck A, Bauer MC, Kotrba P, Ruml T, Havlas Z, Linse S, Rulíšek L. Molecular design of specific metal-binding peptide sequences from protein fragments: Theory and experiment Chemistry - a European Journal. 14: 7836-7846. PMID 18633954 DOI: 10.1002/Chem.200800178  0.539
2007 King BT, Körbe S, Schreiber PJ, Clayton J, Nemcova A, Havlas Z, Vyakaranam K, Fete MG, Zharov I, Ceremuga J, Michl J. The sixteen CB(11)H(n)Me(12-n)(-) anions with fivefold substitution symmetry: anodic oxidation and electronic structure. Journal of the American Chemical Society. 129: 12960-80. PMID 17918831 DOI: 10.1021/Ja066247Z  0.406
2007 Vyakaranam K, Havlas Z, Michl J. Aromatic substitution with hypercloso C(BCH3)11: a new mechanism. Journal of the American Chemical Society. 129: 4172-4. PMID 17358059 DOI: 10.1021/Ja066520X  0.408
2007 Fanfrlík J, Lepsík M, Horinek D, Havlas Z, Hobza P. Interaction of carboranes with biomolecules: formation of dihydrogen bonds. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1100-5. PMID 16671116 DOI: 10.1002/Cphc.200500648  0.585
2007 Rulíšek L, Exner O, Cwiklik L, Jungwirth P, Starý I, Pospíšil L, Havlas Z. On the Convergence of the Physicochemical Properties of [n]Helicenes The Journal of Physical Chemistry C. 111: 14948-14955. DOI: 10.1021/Jp075129A  0.653
2006 Zharov I, Havlas Z, Orendt AM, Barich DH, Grant DM, Fete MG, Michl J. CB11Me11 boronium ylides: carba-closo-dodecaboranes with a naked boron vertex. Journal of the American Chemical Society. 128: 6089-100. PMID 16669678 DOI: 10.1021/Ja054256M  0.44
2005 Rulísek L, Sebek P, Havlas Z, Hrabal R, Capek P, Svatos A. An experimental and theoretical study of stereoselectivity of furan-maleic anhydride and furan-maleimide diels-alder reactions. The Journal of Organic Chemistry. 70: 6295-302. PMID 16050690 DOI: 10.1021/Jo050759Z  0.547
2005 Zahradník R, Srnec M, Havlas Z. Electronic Spectra of Conjugated Polyynes, Cumulenes and Related Systems: A Theoretical Study Collection of Czechoslovak Chemical Communications. 70: 559-578. DOI: 10.1135/Cccc20050559  0.715
2005 Havlas Z, Kývala M, Michl J. Spin-orbit coupling in biradicals. 5. Zero-field splitting in triplet dimethylnitrenium, dimethylphosphenium and dimethylarsenium cations Molecular Physics. 103: 407-411. DOI: 10.1080/00268970412331319245  0.378
2004 Zharov I, Weng TC, Orendt AM, Barich DH, Penner-Hahn J, Grant DM, Havlas Z, Michl J. Metal cation-methyl interactions in CB11Me12(-) salts of Me3Ge+, Me3Sn+, and Me3Pb+. Journal of the American Chemical Society. 126: 12033-46. PMID 15382938 DOI: 10.1021/Ja0475205  0.467
2004 Kleifeld O, Rulísek L, Bogin O, Frenkel A, Havlas Z, Burstein Y, Sagi I. Higher metal-ligand coordination in the catalytic site of cobalt-substituted Thermoanaerobacter brockii alcohol dehydrogenase lowers the barrier for enzyme catalysis. Biochemistry. 43: 7151-61. PMID 15170352 DOI: 10.1021/Bi0302696  0.548
2004 Svozil D, Jungwirth P, Havlas Z. Electron Binding to Nucleic Acid Bases. Experimental and Theoretical Studies. A Review Collection of Czechoslovak Chemical Communications. 69: 1395-1428. DOI: 10.1135/Cccc20041395  0.435
2003 Klusák V, Havlas Z, Rulísek L, Vondrásek J, Svatos A. Sexual attraction in the silkworm moth. Nature of binding of bombykol in pheromone binding protein--an ab initio study. Chemistry & Biology. 10: 331-40. PMID 12725861  0.551
2003 Zierkiewicz W, Michalska D, Havlas Z, Hobza P. Study of the nature of improper blue-shifting hydrogen bonding and standard hydrogen bonding in the X3CH...OH2 and XH...OH2 complexes (X = F, Cl, Br, I): A correlated Ab initio study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 3: 511-8. PMID 12465490 DOI: 10.1002/1439-7641(20020617)3:6<511::Aid-Cphc511>3.0.Co;2-Y  0.624
2003 Havlas Z, Kývala M, Michl J. Spin-orbit coupling in biradicals. 4. Zero-field splitting in triplet nitrenes, phosphinidenes, and arsinidenes Collection of Czechoslovak Chemical Communications. 68: 2335-2343. DOI: 10.1135/Cccc20032335  0.344
2003 Rulisek L, Havlas Z. Theoretical Studies of Metal Ion Selectivity. 3. A Theoretical Design of the Most Specific Combinations of Functional Groups Representing Amino Acid Side Chains for the Selected Metal Ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+)† Journal of Physical Chemistry B. 107: 2376-2385. DOI: 10.1021/Jp026951B  0.606
2003 Rulíšek L, Havlas Z. Using DFT methods for the prediction of the structure and energetics of metal‐binding sites in metalloproteins International Journal of Quantum Chemistry. 91: 504-510. DOI: 10.1002/Qua.10442  0.583
2002 Havlas Z, Michl J. Prediction of an inverse heavy-atom effect in H-C-CH(2)Br: bromine substituent as a pi acceptor. Journal of the American Chemical Society. 124: 5606-7. PMID 12010011 DOI: 10.1021/Ja012087+  0.48
2002 Rulisek L, Havlas Z. Theoretical Studies of Metal Ion Selectivity.† 2. DFT Calculations of Complexation Energies of Selected Transition Metal Ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+) in Metal-Binding Sites of Metalloproteins Journal of Physical Chemistry A. 106: 3855-3866. DOI: 10.1021/Jp013951N  0.602
2002 Hobza P, Havlas Z. Improper, blue-shifting hydrogen bond Theoretical Chemistry Accounts. 108: 325-334. DOI: 10.1007/S00214-002-0367-5  0.607
2001 van der Veken BJ, Herrebout WA, Szostak R, Shchepkin DN, Havlas Z, Hobza P. The nature of improper, blue-shifting hydrogen bonding verified experimentally. Journal of the American Chemical Society. 123: 12290-3. PMID 11734029 DOI: 10.1021/Ja010915T  0.586
2001 Reimann B, Buchhold K, Vaupel S, Brutschy B, Havlas Z, and VŠ, Hobza P. Improper, Blue-Shifting Hydrogen Bond between Fluorobenzene and Fluoroform† Journal of Physical Chemistry A. 105: 5560-5566. DOI: 10.1021/Jp003726Q  0.578
1999 Havlas Z, Michl J. Ab initio calculation of zero-field splitting and spin-orbit coupling in ground and excited triplets of m -xylylene Journal of the Chemical Society-Perkin Transactions 1. 2299-2303. DOI: 10.1039/A906648I  0.374
1999 Rulíšek L, Havlas Z. Ab Initio Calculations Of Monosubstituted (Ch3Oh, Ch3Sh, Nh3) Hydrated Ions Of Zn2+ And Ni2+ Journal of Physical Chemistry A. 103: 1634-1639. DOI: 10.1021/Jp983540F  0.596
1999 Hobza P, Havlas Z. The fluoroform⋯ethylene oxide complex exhibits a C–H⋯O anti-hydrogen bond Chemical Physics Letters. 303: 447-452. DOI: 10.1016/S0009-2614(99)00217-1  0.569
1999 Hobza P, Špirko V, Havlas Z, Buchhold K, Reimann B, Barth H, Brutschy B. Anti-hydrogen bond between chloroform and fluorobenzene Chemical Physics Letters. 299: 180-186. DOI: 10.1016/S0009-2614(98)01264-0  0.578
1998 Rulísek L, Havlas Z, Hermánek S, Plesek J. Regular polyhedral molecules. P20 and its inclusion compounds Canadian Journal of Chemistry. 76: 1274-1279. DOI: 10.1139/V98-157  0.595
1998 Havlas Z, Michl J. Spin-Orbit Coupling in Biradicals. 3. Heavy Atom Effects in Carbenes Collection of Czechoslovak Chemical Communications. 63: 1485-1497. DOI: 10.1135/Cccc19981485  0.358
1998 Hobza P, Havlas Z. Counterpoise-Corrected Potential Energy Surfaces of Simple Hydrogen-Bonded Systems Collection of Czechoslovak Chemical Communications. 63: 1343-1354. DOI: 10.1135/Cccc19981343  0.55
1998 Havlas Z, Downing JW, Michl J. Spin−Orbit Coupling in Biradicals. 2.1Ab Initio Methodology and Application to 1,1-Biradicals:  Carbene and Silylene The Journal of Physical Chemistry A. 102: 5681-5692. DOI: 10.1021/Jp9804603  0.398
1997 Havlas Z, Michl J. Spin-orbit coupling in organic biradicals: zero-field splitting in triplet tetramethyleneethane Journal of Molecular Structure-Theochem. 281-291. DOI: 10.1016/S0166-1280(97)00140-1  0.37
1994 Bock H, Näther C, Rauschenbach A, Havlas Z, Bats JW, Fanghänel E, Palmer T. EINKRISTALL-MOLEKÜLSTRUKTUREN 551,2DITHIOLO-DITHIOL-DITHION C4S6UND DITHIOLO-DITHIOL-DION C4O2S4 Phosphorus, Sulfur, and Silicon and the Related Elements. 91: 53-67. DOI: 10.1080/10426509408021933  0.348
1994 Bock H, Rauschenbach A, Näther C, Kleine M, Havlas Z. Thianthren‐Radikalkation‐Tetrachloroaluminat Chemische Berichte. 127: 2043-2049. DOI: 10.1002/Cber.19941271029  0.395
1992 Bock H, Ruppert K, Näther C, Havlas Z, Herrmann H, Arad C, Göbel I, John A, Meuret J, Nick S, Rauschenbach A, Seitz W, Vaupel T, Solouki B. Distorted Molecules : Perturbation Design, Preparation And Structures Angewandte Chemie. 31: 550-581. DOI: 10.1002/Anie.199205501  0.379
1992 Bock H, Vaupel T, Näther C, Ruppert K, Havlas Z. Diprotonated Tetra(2-Pyridyl)Pyrazine And Its Chemical Mimesis Due To Different Hydrogen Bridges Angewandte Chemie. 31: 299-301. DOI: 10.1002/Anie.199202991  0.302
1990 Zahradník R, Havlas Z, Hess BA, Hobza P. Properties and reactivity of first and second row hydrides. Introductory remarks, isomerizations, and inversion barriers of the AH2, AH3, AH4 and related systems Collection of Czechoslovak Chemical Communications. 55: 869-889. DOI: 10.1135/Cccc19900869  0.653
1990 Hobza P, Nachtigallová D, Havlas Z, Maloň P, Šponar J. Interaction of Lysine-Alanine-Alanine tripeptide with a fragment of DNA: an empirical potential study Journal of Computational Chemistry. 12: 9-16. DOI: 10.1002/Jcc.540120103  0.529
1990 ZAHRADNIK R, HAVLAS Z, HESS BAJ, HOBZA P. ChemInform Abstract: Properties and Reactivity of First and Second Row Hydrides. Introductory Remarks, Isomerizations, and Inversion Barriers of the AH2, AH3, AH4 and Related Systems Cheminform. 21. DOI: 10.1002/chin.199031001  0.606
1989 Hobza P, Havlas Z. An empirical potential for interactions of large molecules: Application to binding of dipeptides to DNA International Journal of Quantum Chemistry. 36: 287-298. DOI: 10.1002/Qua.560360312  0.557
1989 MERKEL A, HAVLAS Z, ZAHRADNIK R. ChemInform Abstract: Evaluation of the Rate Constant for the SN2 Reaction CH3F + H- → CH4 + F- in the Gas Phase Cheminform. 20. DOI: 10.1002/chin.198912096  0.412
1988 Petrusová H, Havlas Z, Hobza P, Zahradník R. A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates Collection of Czechoslovak Chemical Communications. 53: 2495-2502. DOI: 10.1135/Cccc19882495  0.641
1988 Merkel A, Havlas Z, Zahradnik R. Evaluation of the rate constant for the SN2 reaction fluoromethane + hydride .fwdarw. methane + fluoride in the gas phase Journal of the American Chemical Society. 110: 8355-8359. DOI: 10.1021/Ja00233A012  0.462
1988 Havlas Z, Merkel A, Kalcher J, Janoschek R, Zahradník R. Ab initio quantum chemical study of the SN2 reaction, CH3F+H− → CH4+F−, in the gas phase Chemical Physics. 127: 53-63. DOI: 10.1016/0301-0104(88)87106-4  0.479
1986 Havlas Z, Kovář T, Zahradník R. The effect of geometry optimization on the reaction barrier height: SCF and MP2 studies of the dissociation and isomerization reactions of formaldehyde Journal of Molecular Structure: Theochem. 136: 239-245. DOI: 10.1016/0166-1280(86)80139-7  0.448
1986 HAVLAS Z, KOVAR T, ZAHRADNIK R. ChemInform Abstract: Does Fluoroformic Acid Exist? Chemischer Informationsdienst. 17. DOI: 10.1002/chin.198613058  0.373
1985 Zahradník R, Schneider B, Hobza P, Havlas Z, Huber H. Discriminative interactions between chiral molecules: internal discrimination in 1,2-difluorohydrazine Canadian Journal of Chemistry. 63: 1639-1641. DOI: 10.1139/V85-275  0.678
1985 Havlas Z, Bauwe E, Zahradník R. On the formation of C2H8+ in the reaction CH4+ + CH4 → CH3 + CH5+: A theoretical study Chemical Physics Letters. 121: 330-333. DOI: 10.1016/0009-2614(85)87187-6  0.385
1985 Havlas Z, Kovar T, Zahradnik R. Does fluoroformic acid exist? Journal of the American Chemical Society. 107: 7243-7246. DOI: 10.1002/Chin.198613058  0.431
1985 HAVLAS Z, ZAHRADNIK R. ChemInform Abstract: THEORETICAL STUDIES OF REACTION MECHANISM IN CHEMISTRY Chemischer Informationsdienst. 16. DOI: 10.1002/chin.198519370  0.421
1984 Ortiz JV, Havlas Z, Hoffmann R. Alkyl Shifts between Transition Metals and Coordinated Main Group Atoms Helvetica Chimica Acta. 67: 1-17. DOI: 10.1002/Hlca.19840670102  0.596
1984 Havlas Z, Zahradník R. Theoretical studies of reaction mechanism in chemistry International Journal of Quantum Chemistry. 26: 607-619. DOI: 10.1002/Chin.198519370  0.412
1984 ORTIZ JV, HAVLAS Z, HOFFMANN R. ChemInform Abstract: ALKYL SHIFTS BETWEEN TRANSITION METALS AND COORDINATED MAIN GROUP ATOMS Chemischer Informationsdienst. 15. DOI: 10.1002/Chin.198416254  0.597
1978 Havlas Z, Hobza P, Zahradník R. An attempt to construct a hybrid intermolecular potential Collection of Czechoslovak Chemical Communications. 43: 1356-1365. DOI: 10.1135/Cccc19781356  0.594
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