David Danovich, Ph. D - Publications

Affiliations: 
Lise Meitner Minerva Center for Computational Quantum Chemistry  Hebrew University, Jerusalem, Jerusalem, Israel 
Area:
Quantum Chemistry, Valence Bond Modeling, Bonding of small molecules and clusters
Website:
http://yfaat.ch.huji.ac.il/david.html

135 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
2019 Stuyver T, Huang J, Mallick D, Danovich D, Shaik S. TITAN: A Code for Modeling and Generating Electric Fields-Features and Applications to Enzymatic Reactivity. Journal of Computational Chemistry. PMID 31568581 DOI: 10.1002/jcc.26072  0.88
2019 Shaik S, Danovich D, Galbraith JM, Braida B, Wu W, Hiberty PC. Charge-Shift Bonding: A New and Unique Form of Bonding. Angewandte Chemie (International Ed. in English). PMID 31476104 DOI: 10.1002/anie.201910085  0.88
2019 Stuyver T, Danovich D, Shaik S. Captodative Substitution Enhances the Diradical Character of Compounds, Reduces Aromaticity and Controls Single Molecule Conductivity Patterns: A Valence Bond Study. The Journal of Physical Chemistry. A. PMID 31318209 DOI: 10.1021/acs.jpca.9b06096  0.88
2019 Stuyver T, Danovich D, De Proft F, Shaik S. Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers. Journal of the American Chemical Society. PMID 31140274 DOI: 10.1021/jacs.9b04982  0.88
2019 Truhlar DG, Hiberty PC, Shaik S, Gordon MS, Danovich D. Orbitals and Interpretation of Photoelectron Spectroscopy Experiments and (e,2e) Ionization Experiments. Angewandte Chemie (International Ed. in English). PMID 31081208 DOI: 10.1002/anie.201904609  0.88
2019 Wang C, Danovich D, Chen H, Shaik S. Oriented External Electric Fields - Tweezers and Catalysts for Reactivity in Halogen-Bond Complexes. Journal of the American Chemical Society. PMID 30945542 DOI: 10.1021/jacs.9b02174  0.88
2019 Hiberty PC, Danovich D, Shaik S. Comment on "Decoding real space bonding descriptors in valence bond language" by A. Martín Pendás and E. Francisco, Phys. Chem. Chem. Phys., 2018, 20, 12368. Physical Chemistry Chemical Physics : Pccp. PMID 30912532 DOI: 10.1039/c8cp07225f  0.88
2019 Gu J, Wu W, Stuyver T, Danovich D, Hoffmann R, Tsuji Y, Shaik S. Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance? Journal of the American Chemical Society. PMID 30887801 DOI: 10.1021/jacs.9b01420  0.88
2019 Stuyver T, Danovich D, Shaik S. Insights into the Trends in the Acidity Strength of Organic and Inorganic Compounds: A Valence Bond Perspective. The Journal of Physical Chemistry. A. PMID 30735375 DOI: 10.1021/acs.jpca.9b01095  0.88
2018 Wang C, Danovich D, Shaik S, Wu W, Mo Y. Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions. Journal of Computational Chemistry. PMID 30284295 DOI: 10.1002/jcc.25566  0.88
2018 Wang Z, Danovich D, Ramanan R, Shaik S. Oriented-External Electric Fields Create Absolute Enantioselectivity in Diels-Alder Reactions: The Importance of the Molecular Dipole Moment. Journal of the American Chemical Society. PMID 30232877 DOI: 10.1021/jacs.8b08233  0.88
2018 Shaik S, Ramanan R, Danovich D, Mandal D. Structure and reactivity/selectivity control by oriented-external electric fields. Chemical Society Reviews. PMID 29979456 DOI: 10.1039/c8cs00354h  0.88
2018 Ramanan R, Danovich D, Mandal D, Shaik S. Catalysis of Methyl Transfer Reactions by Oriented External Electric Fields: Are Gold-Thiolate Linkers Innocent? Journal of the American Chemical Society. PMID 29512385 DOI: 10.1021/jacs.8b00192  0.88
2018 Danovich D, Foroutan-Nejad C, Hiberty PC, Shaik S. On the Nature of the Three-Electron Bond. The Journal of Physical Chemistry. A. PMID 29338261 DOI: 10.1021/acs.jpca.7b11919  0.88
2017 Wang C, Fu Y, Zhang L, Danovich D, Shaik S, Mo Y. Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature? Journal of Computational Chemistry. PMID 28948614 DOI: 10.1002/jcc.25068  0.88
2017 Gu J, Wu W, Danovich D, Hoffmann R, Tsuji Y, Shaik S. Valence Bond Theory Reveals the Hidden Delocalized Diradical Character of Polyenes. Journal of the American Chemical Society. PMID 28605917 DOI: 10.1021/jacs.7b04410  0.88
2017 Mo Y, Wang C, Danovich D, Shaik S. Halogen Bonds in Novel Polyhalogen Monoanions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28475296 DOI: 10.1002/chem.201701116  0.88
2017 Wang C, Danovich D, Shaik S, Mo Y. A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds. Journal of Chemical Theory and Computation. PMID 28252964 DOI: 10.1021/acs.jctc.6b01133  0.88
2016 Shaik S, Danovich D, Braida B, Hiberty PC. A Response to a Comment by G. Frenking and M. Hermann on: "The Quadruple Bonding in C2 Reproduces the Properties of the Molecule". Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27918631 DOI: 10.1002/chem.201602840  0.88
2016 Danovich D, Shaik S. On The Nature of Bonding in Parallel Spins in Monovalent Metal Clusters. Annual Review of Physical Chemistry. PMID 27070320 DOI: 10.1146/annurev-physchem-040215-112324  0.88
2016 Shaik S, Danovich D, Braida B, Hiberty PC. The Quadruple Bonding in C2 Reproduces the Properties of the Molecule. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26880488 DOI: 10.1002/chem.201600011  1
2015 Zeng T, Danovich D, Shaik S, Ananth N, Hoffmann R. Tuning the Ground State Symmetry of Acetylenyl Radicals. Acs Central Science. 1: 270-8. PMID 27162981 DOI: 10.1021/acscentsci.5b00187  0.88
2015 Wang C, Mo Y, Wagner JP, Schreiner PR, Jemmis ED, Danovich D, Shaik S. The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions. Journal of Chemical Theory and Computation. 11: 1621-30. PMID 26574371 DOI: 10.1021/acs.jctc.5b00075  0.88
2015 Shaik S, Danovich D, Hiberty PC. Response to the Comment by J. Grunenberg on "The Nature of the Fourth Bond in the Ground State of C2 : The Quadruple Bond Conundrum''. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 17127-8. PMID 26482677 DOI: 10.1002/chem.201503882  1
2015 Wang C, Guan L, Danovich D, Shaik S, Mo Y. The origins of the directionality of noncovalent intermolecular interactions(.) Journal of Computational Chemistry. PMID 26010349 DOI: 10.1002/jcc.23946  0.88
2015 Vaganova E, Rozenberg M, Dubnikova F, Danovich D, Yitzchaik S. Acidity of the methyne group of poly(4-vinylpyridine) leads to side-chain protonation in pyridine New Journal of Chemistry. 39: 5920-5922. DOI: 10.1039/c5nj01246e  1
2015 Hiberty PC, Danovich D, Shaik S. Comment on "Rabbit-ears hybrids, VSEPR sterics, and other orbital anachronisms". A reply to a criticism Chemistry Education Research and Practice. 16: 689-693. DOI: 10.1039/c4rp00245h  1
2015 Wang C, Mo Y, Wagner JP, Schreiner PR, Jemmis ED, Danovich D, Shaik S. The self-association of graphane is driven by London dispersion and enhanced orbital interactions Journal of Chemical Theory and Computation. 11: 1621-1630. DOI: 10.1021/acs.jctc.5b00075  1
2015 Wang C, Guan L, Danovich D, Shaik S, Mo Y. The origins of the directionality of noncovalent intermolecular interactions# Journal of Computational Chemistry. DOI: 10.1002/jcc.23946  1
2015 Shaik S, Karni M, Danovich D, Apeloig Y. The Lise Meitner-Minerva Center for Computational Quantum Chemistry: 18 Years of Israeli-German Collaboration Israel Journal of Chemistry. 55: 1167-1176. DOI: 10.1002/ijch.201500079  1
2014 Wang C, Danovich D, Mo Y, Shaik S. On The Nature of the Halogen Bond. Journal of Chemical Theory and Computation. 10: 3726-37. PMID 26588518 DOI: 10.1021/ct500422t  0.88
2014 Zhang H, Danovich D, Wu W, Braïda B, Hiberty PC, Shaik S. Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories. Journal of Chemical Theory and Computation. 10: 2410-8. PMID 26580761 DOI: 10.1021/ct500367s  0.88
2014 Anderson P, Petit A, Ho J, Mitoraj MP, Coote ML, Danovich D, Shaik S, Braïda B, Ess DH. Protonated alcohols are examples of complete charge-shift bonds. The Journal of Organic Chemistry. 79: 9998-10001. PMID 25317657 DOI: 10.1021/jo501549q  1
2014 Danovich D, Hiberty PC, Wu W, Rzepa HS, Shaik S. The nature of the fourth bond in the ground state of C2: the quadruple bond conundrum. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 6220-32. PMID 24782210 DOI: 10.1002/chem.201400356  1
2014 Usharani D, Lai W, Li C, Chen H, Danovich D, Shaik S. A tutorial for understanding chemical reactivity through the valence bond approach. Chemical Society Reviews. 43: 4968-88. PMID 24710199 DOI: 10.1039/c4cs00043a  0.88
2014 Danovich D, Shaik S. Bonding with parallel spins: high-spin clusters of monovalent metal atoms. Accounts of Chemical Research. 47: 417-26. PMID 23941238 DOI: 10.1021/ar4001422  0.88
2014 Usharani D, Lai W, Li C, Chen H, Danovich D, Shaik S. A tutorial for understanding chemical reactivity through the valence bond approach Chemical Society Reviews. 43: 4968-4988. DOI: 10.1039/c4cs00043a  1
2014 Vaganova E, Wachtel E, Leitus G, Danovich D, Popov I, Dubnikova F, Yitzchaik S. Blue-violet photoluminescence of 4-isopropyl-pyridine hydroxide crystals Journal of Physical Chemistry A. 118: 3061-3067. DOI: 10.1021/jp411879j  1
2014 Wang C, Danovich D, Mo Y, Shaik S. On the nature of the halogen bond Journal of Chemical Theory and Computation. 10: 3726-3737. DOI: 10.1021/ct500422t  1
2014 Zhang H, Danovich D, Wu W, Braïda B, Hiberty PC, Shaik S. Charge-shift bonding emerges as a distinct electron-pair bonding family from both valence bond and molecular orbital theories Journal of Chemical Theory and Computation. 10: 2410-2418. DOI: 10.1021/ct500367s  1
2014 Danovich D, Shaik S. Bonding with parallel spins: High-spin clusters of monovalent metal atoms Accounts of Chemical Research. 47: 417-426. DOI: 10.1021/ar4001422  1
2014 Shaik S, Danovich D, Wu W, Hiberty PC. The Valence Bond Perspective of the Chemical Bond The Chemical Bond: Fundamental Aspects of Chemical Bonding. 159-198. DOI: 10.1002/9783527664696.ch5  1
2014 Danovich D, Shaik S. Bound Triplet Pairs in the Highest Spin States of Monovalent Metal Clusters The Chemical Bond: Chemical Bonding Across the Periodic Table. 149-174. DOI: 10.1002/9783527664658.ch6  1
2013 Danovich D, Shaik S, Neese F, Echeverría J, Aullón G, Alvarez S. Understanding the Nature of the CH···HC Interactions in Alkanes. Journal of Chemical Theory and Computation. 9: 1977-91. PMID 26583548 DOI: 10.1021/ct400070j  0.88
2013 Danovich D, Bino A, Shaik S. Formation of Carbon-Carbon Triply Bonded Molecules from Two Free Carbyne Radicals via a Conical Intersection. The Journal of Physical Chemistry Letters. 4: 58-64. PMID 26291212 DOI: 10.1021/jz3016765  0.88
2013 Danovich D, Shaik S, Rzepa HS, Hoffmann R. A response to the critical comments on "One molecule, two atoms, three views, four bonds?". Angewandte Chemie (International Ed. in English). 52: 5926-8. PMID 23630113 DOI: 10.1002/anie.201302350  0.88
2013 Danovich D, Bino A, Shaik S. Formation of carbon-carbon triply bonded molecules from two free carbyne radicals via a conical intersection Journal of Physical Chemistry Letters. 4: 58-64. DOI: 10.1021/jz3016765  1
2013 Danovich D, Shaik S, Neese F, Echeverría J, Aullón G, Alvarez S. Understanding the nature of the CH⋯HC interactions in alkanes Journal of Chemical Theory and Computation. 9: 1977-1991. DOI: 10.1021/ct400070j  1
2013 Danovich D, Shaik S, Chen H. Theoretical Toolkits for Inorganic and Bioinorganic Complexes: Their Applications and Insights Comprehensive Inorganic Chemistry Ii (Second Edition): From Elements to Applications. 9: 1-57. DOI: 10.1016/B978-0-08-097774-4.00901-3  1
2013 Agarwala A, Subramani T, Goldbourt A, Danovich D, Yerushalmi R. Facile monolayer formation on SiO2 surfaces via organoboron functionalities Angewandte Chemie - International Edition. 52: 7415-7418. DOI: 10.1002/anie.201302655  1
2013 Danovich D, Shaik S, Rzepa HS, Hoffmann R. A response to the critical comments on "one molecule, two atoms, three views, four bonds?" Angewandte Chemie - International Edition. 52: 5926-5928. DOI: 10.1002/anie.201302350  1
2012 Chen K, Zhang G, Chen H, Yao J, Danovich D, Shaik S. Spin-Orbit Coupling and Outer-Core Correlation Effects in Ir- and Pt-Catalyzed C-H Activation. Journal of Chemical Theory and Computation. 8: 1641-5. PMID 26593657 DOI: 10.1021/ct3000537  0.88
2012 Shaik S, Danovich D, Wu W, Su P, Rzepa HS, Hiberty PC. Quadruple bonding in C2 and analogous eight-valence electron species. Nature Chemistry. 4: 195-200. PMID 22354433 DOI: 10.1038/nchem.1263  1
2012 Li C, Danovich D, Shaik S. Blended hydrogen atom abstraction and proton-coupled electron transfer mechanisms of closed-shell molecules Chemical Science. 3: 1903-1918. DOI: 10.1039/c2sc20115a  1
2012 Chen K, Zhang G, Chen H, Yao J, Danovich D, Shaik S. Spin-orbit coupling and outer-core correlation effects in Ir- and Pt-catalyzed C-H activation Journal of Chemical Theory and Computation. 8: 1641-1645. DOI: 10.1021/ct3000537  1
2011 Ploshnik E, Danovich D, Hiberty PC, Shaik S. The Nature of the Idealized Triple Bonds Between Principal Elements and the σ Origins of Trans-Bent Geometries-A Valence Bond Study. Journal of Chemical Theory and Computation. 7: 955-968. PMID 26606345 DOI: 10.1021/ct100741b  0.88
2011 Echeverría J, Aullón G, Danovich D, Shaik S, Alvarez S. Dihydrogen contacts in alkanes are subtle but not faint Nature Chemistry. 3: 323-330. PMID 21430693 DOI: 10.1038/nchem.1004  1
2011 Ploshnik E, Danovich D, Hiberty PC, Shaik S. The nature of the idealized triple bonds between principal elements and the σ origins of trans-bent geometries-a valence bond study Journal of Chemical Theory and Computation. 7: 955-968. DOI: 10.1021/ct100741b  1
2011 Danovich D. Green's function methods for calculating ionization potentials, electron affinities, and excitation energies Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 377-387. DOI: 10.1002/wcms.38  1
2010 Danovich D, Shaik S. Bound Triplet Pairs in the Highest Spin States of Coinage Metal Clusters. Journal of Chemical Theory and Computation. 6: 1479-89. PMID 26615685 DOI: 10.1021/ct100088u  0.88
2010 Vaganova E, Wachtel E, Leitus G, Danovich D, Lesnichin S, Shenderovich IG, Limbach HH, Yitzchaik S. Photoinduced proton transfer in a pyridine based polymer gel Journal of Physical Chemistry B. 114: 10728-10733. DOI: 10.1021/jp104277r  1
2010 Pinsky M, Danovich D, Avnir D. Continuous symmetry measures of density maps Journal of Physical Chemistry C. 114: 20342-20349. DOI: 10.1021/jp1021505  1
2010 Danovich D, Shaik S. Bound triplet pairs in the highest spin states of coinage metal clusters Journal of Chemical Theory and Computation. 6: 1479-1489. DOI: 10.1021/ct100088u  1
2009 Shaik S, Danovich D, Wu W, Hiberty PC. Charge-shift bonding and its manifestations in chemistry. Nature Chemistry. 1: 443-9. PMID 21378912 DOI: 10.1038/nchem.327  1
2009 Shaik S, Chen Z, Wu W, Stanger A, Danovich D, Hiberty PC. An excursion from normal to inverted C-C bonds shows a clear demarcation between covalent and charge-shift C-C bonds. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2658-69. PMID 19823998 DOI: 10.1002/cphc.200900633  1
2009 Vaganova E, Wachtel E, Leitus G, Danovich D, Yitzchaik S. 4-Isopropylpyridine hydroperoxide crystals resulting from the aerobic oxidation of a 4-isopropylpyridine/4-propylpyridine mixture Journal of Physical Chemistry B. 113: 4555-4559. DOI: 10.1021/jp808587d  1
2008 Danovich D, Filatov M. No-pair bonding in coinage metal dimers. The Journal of Physical Chemistry. A. 112: 12995-3001. PMID 18714956 DOI: 10.1021/jp803667n  1
2008 Danovich D, Filatov M. No-pair bonding in coinage metal dimers Journal of Physical Chemistry A. 112: 12995-13001. DOI: 10.1021/jp803667n  1
2006 De Visser SP, Kumar D, Danovich M, Nevo N, Danovich D, Sharma PK, Wu W, Shaik S. Ferromagnetic bonding: High spin copper clusters (n+1Cu n; n = 2-14) devoid of electron pairs but possessing strong bonding Journal of Physical Chemistry A. 110: 8510-8518. PMID 16821835 DOI: 10.1021/jp055125a  1
2005 Shaik S, Danovich D, Silvi B, Lauvergnat DL, Hiberty PC. Charge-shift bonding--a class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approach. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 6358-71. PMID 16086335 DOI: 10.1002/chem.200500265  1
2004 Luo Y, Song L, Wu W, Danovich D, Shaik S. The ground and excited states of polyenyl radicals C2n-1H2n + 1 (n = 2-13): a valence bond study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 515-28. PMID 15139226 DOI: 10.1002/cphc.200300935  0.88
2004 Luo Y, Song L, Wu W, Danovich D, Shaik S. The ground and excited states of polyenyl radicals C2n-1,H 2n+1 (n = 2-13): A valence bond study Chemphyschem. 5: 515-528. DOI: 10.1002/cphc.200300935  1
2004 Shaik S, Cohen S, De Visser SP, Sharma PK, Kumar D, Kozuch S, Ogliaro F, Danovich D. The "Rebound Controversy": An Overview and Theoretical Modeling of the Rebound Step in C-H Hydroxylation by Cytochrome P450 European Journal of Inorganic Chemistry. 207-226.  1
2003 Song L, Wu W, Hiberty PC, Danovich D, Shaik S. An accurate barrier for the hydrogen exchange reaction from valence bond theory: is this theory coming of age? Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 4540-7. PMID 14502640 DOI: 10.1002/chem.200305093  1
2003 De Visser SP, Danovich D, Shaik S. Ferromagnetic bonding in high-spin alkali-metal clusters. How does sodium compare to lithium? Physical Chemistry Chemical Physics. 5: 158-164. DOI: 10.1039/b207155j  1
2002 De Visser SP, Danovich D, Wu W, Shaik S. Ferromagnetic bonding: Properties of high-spin lithium clusters n+1Lin (n = 2-12) devoid of electron pairs Journal of Physical Chemistry A. 106: 4961-4969. DOI: 10.1021/jp014665e  1
2001 Danovich D, Ogliaro F, Karni M, Apeloig Y, Cooper DL, Shaik S. Silynes (RC≡SiR') and Disilynes (RSi≡SiR'): Why Are Less Bonds Worth Energetically More? Angewandte Chemie (International Ed. in English). 40: 4023-4026. PMID 29712232 DOI: 10.1002/1521-3773(20011105)40:21<4023::AID-ANIE4023>3.0.CO;2-Z  0.88
2001 Danovich D, Ogliaro F, Karni M, Apeloig Y, Cooper DL, Shaik S. Silynes (RC identical with SiR') and Disilynes (RSi identical with SiR'): Why Are Less Bonds Worth Energetically More? The research is supported by an Israel Science Foundation (ISF) and a Niedersachsen grant (to S.S.), by a U.S.-Israel Binational Science Foundation (BSF) grant (to Y.A.) and by the Minerva Foundation. S.S. and F.O. thank the European Union for a Marie Curie Fellowship (Contract number: MCFI-1999-00145). S.S. and D.D. thank P. C. Hiberty for the helpful advice. Angewandte Chemie (International Ed. in English). 40: 4023-4026. PMID 12404481 DOI: 10.1002/1521-3773(20011105)40:21<4023::AID-ANIE4023>3.0.CO;2-Z  1
2001 Shaik S, Shurki A, Danovich D, Hiberty PC. A different story of pi-delocalization--the distortivity of pi-electrons and its chemical manifestations. Chemical Reviews. 101: 1501-39. PMID 11710231  0.88
2001 Bakken V, Danovich D, Shaik S, Schlegel HB. A single transition state serves two mechanisms: An ab initio classical trajectory study of the electron transfer and substitution mechanisms in reactions of ketyl radical anions with alkyl halides Journal of the American Chemical Society. 123: 130-134. PMID 11273609 DOI: 10.1021/ja002799k  1
2001 Shaik S, Shurki A, Danovich D, Hiberty PC. A different story of π-delocalization - The distortivity of π-electrons and its chemical manifestations Chemical Reviews. 101: 1501-1539. DOI: 10.1021/cr990363l  1
2001 Appelbaum L, Danovich D, Lazanes G, Michman M, Oron M. An electrochemical aromatic chlorination, comparison with electrophilic reaction Journal of Electroanalytical Chemistry. 499: 39-47. DOI: 10.1016/S0022-0728(00)00465-4  1
2000 Schröder D, Trage C, Schwarz H, Danovich D, Shaik S. Inner-sphere electron transfer in metal-cation chemistry International Journal of Mass Spectrometry. 200: 163-173. DOI: 10.1016/S1387-3806(00)00349-3  1
2000 De Visser SP, Alpert Y, Danovich D, Shaik S. "No-pair bonding" in high-spin lithium clusters: n+1Un (n = 2-6) Journal of Physical Chemistry A. 104: 11223-11231.  1
2000 Wu W, Danovich D, Shurki A, Shaik S. Using valence bond theory to understand electronic excited states: Application to the hidden excited state (21Ag) of C2nH2n+2 (n = 2-14) polyenes Journal of Physical Chemistry A. 104: 8744-8758.  1
2000 Woeller M, Grimme S, Peyerimhoff SD, Danovich D, Filatov M, Shaik S. A theoretical study of the radiationless decay mechanism of cyclic alkenes in the lowest triplet state Journal of Physical Chemistry A. 104: 5366-5373.  1
2000 Harvey JN, Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S. Computational prediction of the ISC rate for triplet norbornene Chemical Physics Letters. 322: 358-362.  1
1999 Apeloig Y, Bravo-Zhivotovskii D, Bendikov M, Danovich D, Botoshansky M, Vakul'skaya T, Voronkov M, Samoilova R, Zdravkova M, Igonin V, Shklover V, Struchkov Y. Synthesis and x-ray molecular structure of the first stable organic radical lacking resonance stabilization [8] Journal of the American Chemical Society. 121: 8118-8119. DOI: 10.1021/ja991109d  1
1999 Danovich D, Wu W, Shaik S. No-pair bonding in the high, spin 3Σ(u)/+ state of Li2. A valence bond study of its origins Journal of the American Chemical Society. 121: 3165-3174. DOI: 10.1021/ja982913n  1
1999 Piet DP, Danovich D, Zuilhof H, Sudhölter EJR. Ionization potentials of porphyrins and phthalocyanines. a comparative benchmark study of fast improvements of Koopman's Theorem Journal of the Chemical Society. Perkin Transactions 2. 1653-1661.  1
1999 Baikalova LV, Gavrilova GA, Shulunova AM, Chipanina NN, Danovich DK, Turchaninov VK. UV spectra of 1-vinylbenzimidazole-2-carbaldehyde and its cation. Hydration and addition of alcohols Russian Journal of Organic Chemistry. 35: 129-136.  1
1998 Zilberg S, Haas Y, Danovich D, Shaik S. The Twin-Excited State as a Probe for the Transition State in Concerted Unimolecular Reactions: The Semibullvalene Rearrangement. Angewandte Chemie (International Ed. in English). 37: 1394-1397. PMID 29710902 DOI: 10.1002/(SICI)1521-3773(19980605)37:10<1394::AID-ANIE1394>3.0.CO;2-J  0.88
1998 Lynden-Bell RM, Kosloff R, Ruhman S, Danovich D, Vala J. Does solvation cause symmetry breaking in the I3 - ion in aqueous solution? Journal of Chemical Physics. 109: 9928-9937. DOI: 10.1063/1.477659  1
1998 Zilberg S, Haas Y, Danovich D, Shaik S. The twin-excited state as a probe for the transition state in concerted unimolecular reactions: The semibullvalene rearrangement Angewandte Chemie - International Edition. 37: 1394-1397. DOI: 10.1002/(SICI)1521-3773(19980605)37:10<1394::AID-ANIE1394>3.0.CO;2-J  1
1998 Baikalova LV, Domnina ES, Kashik TV, Danovich DK, Afonin AV. Coordination centers in 2-aminobenzimidazole vinyl derivatives Koordinatsionnaya Khimiya. 24: 78-80.  1
1998 Danovich D, Marian CM, Neuheuser T, Peyerimhoff SD, Shaik S. Spin-orbit coupling patterns induced by twist and pyramidalization modes in C2H4: A quantitative study and a qualitative analysis Journal of Physical Chemistry A. 102: 5923-5936.  1
1998 Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S. Theoretical study of the radiationless decay channels of triplet state norbornene Chemical Physics Letters. 287: 601-607.  1
1997 Danovich D, Shaik S. Spin-orbit coupling in the oxidative activation of H-H by FeO+. Selection rules and reactivity effects Journal of the American Chemical Society. 119: 1773-1786. DOI: 10.1021/ja963033g  1
1997 Danovich D. NDDO semiempirical approximations coupled with Green's function technique - A reliable approach for calculating ionization potentials Journal of Molecular Structure: Theochem. 401: 235-252.  1
1997 Harvey JN, Schröder D, Koch W, Danovich D, Shaik S, Schwarz H. Electron-transfer reactivity in the activation of organic fluorides by bare metal monocations Chemical Physics Letters. 273: 164-170.  1
1997 Shaik S, Shurki A, Danovich D, Hiberty PC. A different story of benzene Journal of Molecular Structure: Theochem. 398: 155-167.  1
1996 Narahari Sastry G, Danovich D, Shaik S. Towards the Definition of the Maximum Allowable Tightness of an Electron Transfer Transition State in the Reactions of Radical Anions and Alkyl Halides Angewandte Chemie (International Edition in English). 35: 1098-1100.  1
1996 Lauvergnat D, Hiberty PC, Danovich D, Shaik S. Comparison of C-Cl and Si-Cl bonds. A valence bond study Journal of Physical Chemistry. 100: 5715-5720.  1
1996 Apeloig Y, Danovich D. Ionization energies of linear and cyclic polysilanes. Application of the green's function method coupled with semiempirical molecular orbital calculations Organometallics. 15: 350-360.  1
1995 Danovich D, Hrušák J, Shaik S. Ab initio calculations for small iodo clusters. Good performance of relativistic effective core potentials Chemical Physics Letters. 233: 249-256. DOI: 10.1016/0009-2614(94)01451-Z  1
1995 Chandrasekhar Reddy A, Danovich D, Ioffe A, Shaik S. Electron transfer mechanistic manifold and variable transition state character. A theoretical investigation of model electron transfer processes between nucleophiles and ethane cation radical Journal of the Chemical Society, Perkin Transactions 2. 1525-1539.  1
1995 Hiberty PC, Humbel S, Danovich D, Shaik S. What is physically wrong with the description of odd-electron bonding by Hartree-Fock theory? A simple nonempirical remedy Journal of the American Chemical Society. 117: 9003-9011.  1
1995 Hiberty PC, Danovich D, Shurki A, Shaik S. Why does benzene possess a D6h symmetry? A quasiclassical state approach for probing π-bonding and delocalization energies Journal of the American Chemical Society. 117: 7760-7768.  1
1995 Shaik S, Reddy AC, Ioffe A, Dinnocenzo JP, Danovich D, Cho JK. Reactivity paradigms: Transition state structure, mechanisms of barrier formation, and stereospecificity of nucleophilic substitutions on σ-cation radicals Journal of the American Chemical Society. 117: 3205-3222.  1
1994 Samuni U, Kahana S, Fraenkel R, Haas Y, Danovich D, Shaik S. The ICN-INC system: experiment and quantum chemical calculations. Chem. Phys. Letters 225 (1994) 391 (PII:0009-2614(94)00678-4) Chemical Physics Letters. 231: 124. DOI: 10.1016/0009-2614(94)87100-0  1
1994 Samuni U, Kahana S, Fraenkel R, Haas Y, Danovich D, Shaik S. The ICN-INC system: experiment and quantum chemical calculations. Chem. Phys. Letters 225 (1994) 391 (PII:0009-2614(94)00678-4) Chemical Physics Letters. 231: 124.  1
1993 Danovich D, Apeloig Y, Shaik S. A reliable and inexpensive method for calculating ionization potentials and electron affinities of radicals and molecules Journal of the Chemical Society, Perkin Transactions 2. 321-330.  1
1992 Turchaninov VK, Danovich DK, Ermikov AF, Andriyankov MA. Interpretation of photoelectron spectra within the framework of the AM1 semiempirical method. 2. Pyridines Bulletin of the Russian Academy of Sciences Division of Chemical Science. 41: 678-683. DOI: 10.1007/BF01150891  1
1991 Turchaninov VK, Danovich DK, Ermikov AF, Zakzhevskii VG, Es'kova LA. Interpretation of photoelectron spectra using the semiempirical AM-1 method I. Nitroazoles Bulletin of the Academy of Sciences of the Ussr Division of Chemical Science. 40: 2181-2184. DOI: 10.1007/BF00961033  1
1991 Afonin AV, Vashchenko AV, Danovich DK. Study of the nature of the long-range effect of the lone pair of the heteroatom on the direct13C-1H spin-spin coupling constants in N-vinyl derivatives of heterocycles by the AM-1 method Bulletin of the Academy of Sciences of the Ussr Division of Chemical Science. 40: 503-510. DOI: 10.1007/BF00957984  1
1991 Danovich D, Apeloig Y. Ionization energies of triazines and tetrazines. Application of Green's function method coupled with semiempirical molecular orbital calculations Journal of the Chemical Society, Perkin Transactions 2. 1865-1873.  1
1991 Siehl HU, Kaufmann FP, Apeloig Y, Braude V, Danovich D, Berndt A, Stamatis N. The first persistent β-silyl-substituted vinyl cation Angewandte Chemie (International Edition in English). 30: 1479-1482.  1
1990 Fedotov MA, Pertsikov BZ, Danovich DK. 17O, 31P and 183W NMR spectra of paramagnetic complexes with the heteropolytungstate anion [Ln(PW11O39)2]11- and their co Polyhedron. 9: 1249-1256. DOI: 10.1016/S0277-5387(00)86760-1  1
1990 Danovich DK, Turchaninov VK, Zakrzewski VG. OVGF AM1 calculations on the ionization energies of pyridine derivatives Journal of Molecular Structure: Theochem. 209: 77-87. DOI: 10.1016/0166-1280(90)85047-Q  1
1990 Danovich DK, Plakhutin BN, Voronov VK. Quantum-chemical study of structure and isotropic chemical shifts in the NMR spectrum of the paramagnetic complex of 1-vinylimidazole with CuCl2 Theoretical and Experimental Chemistry. 26: 208-212. DOI: 10.1007/BF01160506  1
1990 Afonin AV, Danovich DK, Voronov VK, Es'kova LA, Baikalova LV, Domina ES. Rotational isomerism in 1-vinylpyrazoles and 1-vinylimidazoles from 1H and 13C NMR data and quantum-chemical calculations Chemistry of Heterocyclic Compounds. 26: 1121-1125. DOI: 10.1007/BF00472182  1
1989 Danovich D, Zakrzewski V, Domnina E. AM1 outer valence green's function ionization energies of the azoles Journal of Molecular Structure: Theochem. 187: 297-306. DOI: 10.1016/0166-1280(89)85170-X  1
1989 Danovich D, Zakrzewski V, Domnina E. Ionization energies of azines from green's function method in semiempirical AM1 approximation Journal of Molecular Structure: Theochem. 188: 159-166. DOI: 10.1016/0166-1280(89)85034-1  1
1989 Afonin AV, Vashchenko AV, Danovich DK, Trzhtsinskaya BV, Baikalova LV, Apakina EV. Enhancement of the direct13C-1H coupling constant upon physical approximation of the proton and heteroatom in N-vinylheterocycles Bulletin of the Academy of Sciences of the Ussr Division of Chemical Science. 38: 1538-1541. DOI: 10.1007/BF00978455  1
1989 Danovich DK, Turchaninov VK. Basicity of azoles. 2. Relationship with energy of nonbonding electrons and energy of reorganization of π- and σ-electron systems of a base in ionization and protonation Bulletin of the Academy of Sciences of the Ussr Division of Chemical Science. 38: 2480-2486. DOI: 10.1007/BF00962429  1
1989 Danovich DK, Turchaninov VK. Basicity of azoles. 1. Investigation of total energy of pyrazole and imidazole derivatives by the partitioning method Bulletin of the Academy of Sciences of the Ussr Division of Chemical Science. 38: 1182-1187. DOI: 10.1007/BF00957150  1
1989 Zakzhevskii VG, Danovich DK. Green's function method for photoelectron spectroscopy calculations based on MNDO and AM1 semiempirical approximations Journal of Structural Chemistry. 30: 474-477. DOI: 10.1007/BF00751914  1
1989 Danovich DK, Zakzhevskii VG, Voronov VK, Domnina ES. Calculations for photoelectron spectra of azoles by the AM1 method using a green's function approximation for the outer valence molecular orbital Theoretical and Experimental Chemistry. 25: 659-661. DOI: 10.1007/BF00534448  1
1989 Afonin AV, Krivdin LB, Danovich DK, Voronov VK, Es'kova LA, Trzhtsinskaya BV, Baikalova LV, Buzilova SR, Gareev GA. Direct 13C-13C spin-spin coupling constants in the vinyl group of N-vinylazoles Chemistry of Heterocyclic Compounds. 25: 157-160. DOI: 10.1007/BF00479909  1
1988 Afonin AV, Danovich DK, Voronov VK, Es'kova LA, Baikalova LV, Buzilova SR. Analysis of the long-range effect of the nitrogen unshared pair on the direct13C-1H coupling constants in the vinyl group of N-vinylazoles Bulletin of the Academy of Sciences of the Ussr Division of Chemical Science. 37: 752-755. DOI: 10.1007/BF01455493  1
1988 Danovich DK, Voronov VK, Es'kova LA. Quantum-chemical investigation of the electronic structure and geometry of 1-vinylpyrazole derivatives Bulletin of the Academy of Sciences of the Ussr Division of Chemical Science. 37: 278-283. DOI: 10.1007/BF00957426  1
1987 Afonin AV, Voronov VK, Andriankov MA, Danovich DK. Structure of pyridine and quinoline vinyl ethers according to data from1H and13C NMR spectra and quantum-chemical calculations Bulletin of the Academy of Sciences of the Ussr Division of Chemical Science. 36: 279-284. DOI: 10.1007/BF00959363  1
1987 Danovich DK, Voronov VK, Zakzhevskii VG, Baikalova LV. Quantum-chemical study of the electronic structure and geometry of 1-vinylimidazole derivatives Bulletin of the Academy of Sciences of the Ussr Division of Chemical Science. 36: 1855-1857. DOI: 10.1007/BF00958329  1
1987 Danovich DK, Voronov VK, Zakzhevskii VG, Domnina ES. Quantum-chemical calculation of the geometry of 1-vinylazoles Journal of Structural Chemistry. 27: 658-659. DOI: 10.1007/BF00754020  1
1986 Danovich DK, Zakzhevskii VG, Voronov VK. Subroutine package for calculating molecular structures by the paramagnetic-additive method Journal of Structural Chemistry. 27: 320-321. DOI: 10.1007/BF00751745  1
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