| Year |
Citation |
Score |
| 2023 |
Shaik S, Danovich D, Zare RN. Valence Bond Theory Allows a Generalized Description of Hydrogen Bonding. Journal of the American Chemical Society. PMID 37664980 DOI: 10.1021/jacs.3c08196 |
0.499 |
|
| 2023 |
Jain S, Danovich D, Radenković S, Shaik S. Dichotomy of Delocalization/Localization and Charge-Shift Bonding in Germanazene and Its Heavier Group 14 Analogues: A Valence Bond Study. Chemistry (Weinheim An Der Bergstrasse, Germany). e202300992. PMID 37073808 DOI: 10.1002/chem.202300992 |
0.554 |
|
| 2022 |
Mo Y, Danovich D, Shaik S. Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods. Journal of Molecular Modeling. 28: 331. PMID 36151485 DOI: 10.1007/s00894-022-05330-5 |
0.531 |
|
| 2022 |
Shaik S, Danovich D, Hiberty PC. On the nature of the chemical bond in valence bond theory. The Journal of Chemical Physics. 157: 090901. PMID 36075734 DOI: 10.1063/5.0095953 |
0.621 |
|
| 2022 |
Mo Y, Danovich D, Shaik S. The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods. Journal of Molecular Modeling. 28: 274. PMID 36006511 DOI: 10.1007/s00894-022-05187-8 |
0.596 |
|
| 2021 |
Joy J, Danovich D, Shaik S. Nature of the Trigger Linkage in Explosive Materials Is a Charge-Shift Bond. The Journal of Organic Chemistry. 86: 15588-15596. PMID 34612631 DOI: 10.1021/acs.joc.1c02066 |
0.578 |
|
| 2021 |
Shaik S, Danovich D, Hiberty PC. Valence Bond Theory-Its Birth, Struggles with Molecular Orbital Theory, Its Present State and Future Prospects. Molecules (Basel, Switzerland). 26. PMID 33804038 DOI: 10.3390/molecules26061624 |
0.469 |
|
| 2020 |
Truhlar DG, Hiberty PC, Shaik S, Gordon MS, Danovich D. Corrigendum: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments. Angewandte Chemie (International Ed. in English). 59: 12574. PMID 32691959 DOI: 10.1002/Anie.202007475 |
0.484 |
|
| 2020 |
Joy J, Danovich D, Kaupp M, Shaik S. On the Covalent vs. Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding. Journal of the American Chemical Society. PMID 32571021 DOI: 10.1021/Jacs.0C03957 |
0.582 |
|
| 2020 |
Shaik S, Danovich D, Joy J, Wang Z, Stuyver T. Electric-field mediated chemistry: uncovering and exploiting the potential of (oriented) electric fields to exert chemical catalysis and reaction control. Journal of the American Chemical Society. PMID 32551571 DOI: 10.1021/Jacs.0C05128 |
0.581 |
|
| 2020 |
Truhlar DG, Hiberty PC, Shaik S, Gordon MS, Danovich D. Berichtigung: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments Angewandte Chemie. 132: 12674-12674. DOI: 10.1002/Ange.202007475 |
0.484 |
|
| 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 |
0.516 |
|
| 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 |
0.652 |
|
| 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 |
0.546 |
|
| 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 |
0.53 |
|
| 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 |
0.548 |
|
| 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 |
0.549 |
|
| 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 |
0.608 |
|
| 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 |
0.606 |
|
| 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 |
0.565 |
|
| 2019 |
Stuyver T, Danovich D, Joy J, Shaik S. External electric field effects on chemical structure and reactivity Wires Computational Molecular Science. 10. DOI: 10.1002/Wcms.1438 |
0.471 |
|
| 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 |
0.531 |
|
| 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 |
0.554 |
|
| 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 |
0.545 |
|
| 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 |
0.533 |
|
| 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 |
0.648 |
|
| 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 |
0.592 |
|
| 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 |
0.612 |
|
| 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 |
0.604 |
|
| 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 |
0.628 |
|
| 2017 |
Radenković S, Danovich D, Shaik S, Hiberty PC, Braïda B. The nature of bonding in metal-metal singly bonded coinage metal dimers: Cu 2 , Ag 2 and Au 2 Computational and Theoretical Chemistry. 1116: 195-201. DOI: 10.1016/J.Comptc.2017.02.013 |
0.629 |
|
| 2017 |
Shaik S, Danovich D, Hiberty PC. To hybridize or not to hybridize? This is the dilemma Computational and Theoretical Chemistry. 1116: 242-249. DOI: 10.1016/J.Comptc.2017.01.017 |
0.57 |
|
| 2017 |
Kaupp M, Danovich D, Shaik S. Chemistry is about energy and its changes: A critique of bond-length/bond-strength correlations Coordination Chemistry Reviews. 344: 355-362. DOI: 10.1016/J.Ccr.2017.03.002 |
0.615 |
|
| 2017 |
Danovich D, Chacko J, Greenstein J, Ardolic B, Berwald N. 168 Effect of New York State Electronic Prescribing Mandate on Opioid Prescribing Patterns Annals of Emergency Medicine. 70: S67-S68. DOI: 10.1016/j.annemergmed.2017.07.195 |
0.25 |
|
| 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 |
0.616 |
|
| 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 |
0.577 |
|
| 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 |
0.634 |
|
| 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 |
0.62 |
|
| 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 |
0.589 |
|
| 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 |
0.636 |
|
| 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 |
0.622 |
|
| 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 |
0.351 |
|
| 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 |
0.505 |
|
| 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 |
0.413 |
|
| 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 |
0.427 |
|
| 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 |
0.467 |
|
| 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 |
0.625 |
|
| 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 |
0.651 |
|
| 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 |
0.617 |
|
| 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 |
0.627 |
|
| 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 |
0.588 |
|
| 2014 |
Vaganova E, Wachtel E, Leitus G, Danovich D, Popov I, Dubnikova F, Yitzchaik S. Blue-violet photoluminescence of 4-isopropyl-pyridine hydroxide crystals. The Journal of Physical Chemistry. A. 118: 3061-7. PMID 24708153 DOI: 10.1021/Jp411879J |
0.4 |
|
| 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 |
0.605 |
|
| 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 |
0.543 |
|
| 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 |
0.179 |
|
| 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 |
0.565 |
|
| 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 |
0.586 |
|
| 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 |
0.412 |
|
| 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 |
0.575 |
|
| 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 |
0.456 |
|
| 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 |
0.606 |
|
| 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 |
0.557 |
|
| 2013 |
Agarwala A, Subramani T, Goldbourt A, Danovich D, Yerushalmi R. Facile monolayer formation on SiO2 surfaces via organoboron functionalities. Angewandte Chemie (International Ed. in English). 52: 7415-8. PMID 23737248 DOI: 10.1002/Anie.201302655 |
0.38 |
|
| 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 |
0.575 |
|
| 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 |
0.485 |
|
| 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 |
0.406 |
|
| 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 |
0.398 |
|
| 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 |
0.21 |
|
| 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 |
0.524 |
|
| 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 |
0.518 |
|
| 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 |
0.639 |
|
| 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 |
0.616 |
|
| 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 |
0.44 |
|
| 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 |
0.644 |
|
| 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 |
0.571 |
|
| 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 |
0.564 |
|
| 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 |
0.427 |
|
| 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 |
0.604 |
|
| 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. The Journal of Physical Chemistry. B. 114: 10728-33. PMID 20666565 DOI: 10.1021/Jp104277R |
0.39 |
|
| 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 |
0.231 |
|
| 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 |
0.358 |
|
| 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 |
0.456 |
|
| 2010 |
SHAIK S, SHURKI A, DANOVICH D, HIBERTY PC. ChemInform Abstract: A Different Story of Benzene Cheminform. 29: no-no. DOI: 10.1002/chin.199805278 |
0.413 |
|
| 2010 |
DANOVICH D, APELOIG Y, SHAIK S. ChemInform Abstract: A Reliable and Inexpensive Method for Calculating Ionization Potentials and Electron Affinities of Radicals and Molecules. Cheminform. 24: no-no. DOI: 10.1002/chin.199322034 |
0.493 |
|
| 2010 |
DANOVICH D, APELOIG Y. ChemInform Abstract: Ionization Energies of Triazines and Tetrazines. Application of Green′ s Function Method Coupled with Semiempirical MO Calculations Cheminform. 23: no-no. DOI: 10.1002/CHIN.199213036 |
0.301 |
|
| 2010 |
SIEHL H, KAUFMANN F, APELOIG Y, BRAUDE V, DANOVICH D, BERNDT A, STAMATIS N. ChemInform Abstract: The First Persistent β-Silyl-Substituted Vinyl Cation. Cheminform. 23: no-no. DOI: 10.1002/chin.199206103 |
0.223 |
|
| 2010 |
VORONKOV MG, SHERGINA NI, SHERSTYANNIKOVA LV, DANOVICH DK. ChemInform Abstract: The Hydrogen Bond in Organo-Element Derivatives of Acetylenic Ethers and Sulfides. Cheminform. 22: no-no. DOI: 10.1002/chin.199145032 |
0.401 |
|
| 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 |
0.64 |
|
| 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 |
0.619 |
|
| 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. The Journal of Physical Chemistry. B. 113: 4555-9. PMID 19275133 DOI: 10.1021/Jp808587D |
0.37 |
|
| 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 |
0.179 |
|
| 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 |
0.53 |
|
| 2008 |
Danovich D, Filatov M. No-pair bonding in coinage metal dimers Journal of Physical Chemistry A. 112: 12995-13001. DOI: 10.1021/jp803667n |
0.388 |
|
| 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 |
0.696 |
|
| 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 |
0.652 |
|
| 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 |
0.588 |
|
| 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 Cheminform. 35. DOI: 10.1002/Ejic.200300448 |
0.657 |
|
| 2004 |
Shaik S, Cohen S, de Visser S, Sharma P, 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. 2004: 207-226. DOI: 10.1002/ejic.200300448 |
0.408 |
|
| 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 |
0.512 |
|
| 2004 |
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. 116: 143-143. DOI: 10.1002/1521-3757(20011105)113:21<4146::Aid-Ange4146>3.0.Co;2-N |
0.581 |
|
| 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. |
0.495 |
|
| 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 |
0.611 |
|
| 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 |
0.542 |
|
| 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 |
0.623 |
|
| 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 |
0.53 |
|
| 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 |
0.423 |
|
| 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 DOI: 10.1021/Cr990363L |
0.522 |
|
| 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 |
0.559 |
|
| 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 |
0.491 |
|
| 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 |
0.362 |
|
| 2000 |
de Visser SP, Alpert Y, Danovich D, Shaik S. “No-Pair Bonding” in High-Spin Lithium Clusters: n+1Lin(n= 2−6) The Journal of Physical Chemistry A. 104: 11223-11231. DOI: 10.1021/Jp002723A |
0.567 |
|
| 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 The Journal of Physical Chemistry A. 104: 8744-8758. DOI: 10.1021/Jp000847H |
0.572 |
|
| 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 The Journal of Physical Chemistry A. 104: 5366-5373. DOI: 10.1021/Jp0003398 |
0.602 |
|
| 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 |
0.561 |
|
| 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. DOI: 10.1016/S0009-2614(00)00442-5 |
0.538 |
|
| 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. |
0.337 |
|
| 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. |
0.377 |
|
| 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. |
0.306 |
|
| 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. |
0.213 |
|
| 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 1. 2: 1653-1661. DOI: 10.1039/A903296G |
0.415 |
|
| 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 |
0.407 |
|
| 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 |
0.655 |
|
| 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. |
0.216 |
|
| 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. |
0.213 |
|
| 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 |
0.505 |
|
| 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 |
0.39 |
|
| 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 The Journal of Physical Chemistry A. 102: 5923-5936. DOI: 10.1021/Jp980391S |
0.535 |
|
| 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. DOI: 10.1016/S0009-2614(98)00179-1 |
0.592 |
|
| 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 |
0.443 |
|
| 1998 |
Zilberg S, Haas Y, Danovich D, Shaik S. Der angeregte Zwillingszustand als Sonde für den Übergangszustand in konzertierten unimolekularen Reaktionen: die Semibullvalen-Umlagerung Angewandte Chemie. 110: 1470-1473. DOI: 10.1002/(Sici)1521-3757(19980518)110:10<1470::Aid-Ange1470>3.0.Co;2-E |
0.447 |
|
| 1998 |
Baikalova LV, Domnina ES, Kashik TV, Danovich DK, Afonin AV. Coordination centers in 2-aminobenzimidazole vinyl derivatives Koordinatsionnaya Khimiya. 24: 78-80. |
0.232 |
|
| 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. |
0.259 |
|
| 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. |
0.248 |
|
| 1997 |
Shaik S, Danovich D, Sastry GN, Ayala PY, Schlegel HB. Dissociative Electron Transfer, Substitution, and Borderline Mechanisms in Reactions of Ketyl Radical Anions. Differences and Difficulties in Their Reaction Paths Journal of the American Chemical Society. 119: 9237-9245. DOI: 10.1021/Ja971105D |
0.531 |
|
| 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 |
0.535 |
|
| 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. DOI: 10.1016/S0166-1280(97)00026-2 |
0.395 |
|
| 1997 |
Shaik S, Shurki A, Danovich D, Hiberty PC. A Different Story Of Benzene Journal of Molecular Structure-Theochem. 155-167. DOI: 10.1016/S0166-1280(96)04934-2 |
0.504 |
|
| 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. 278: 391-397. DOI: 10.1016/S0009-2614(97)01112-3 |
0.446 |
|
| 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. DOI: 10.1016/S0009-2614(97)00560-5 |
0.602 |
|
| 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. |
0.283 |
|
| 1997 |
Shaik S, Shurki A, Danovich D, Hiberty PC. A different story of benzene Journal of Molecular Structure: Theochem. 398: 155-167. |
0.234 |
|
| 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. DOI: 10.1021/Om950583Z |
0.425 |
|
| 1996 |
Shaik S, Shurki A, Danovich D, Hiberty PC. Origins of the Exalted b2uFrequency in the First Excited State of Benzene Journal of the American Chemical Society. 118: 666-671. DOI: 10.1021/Ja952376W |
0.576 |
|
| 1996 |
Sastry GN, 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. DOI: 10.1002/Anie.199610981 |
0.548 |
|
| 1996 |
Sastry GN, Danovich D, Shaik S. Zu einer Definition der maximal zulässigen Annäherung von Radikalanion und Alkylhalogenid im Übergangszustand der Elektronentransferreaktion Angewandte Chemie. 108: 1208-1211. DOI: 10.1002/Ange.19961081025 |
0.476 |
|
| 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. |
0.344 |
|
| 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. |
0.412 |
|
| 1995 |
Reddy AC, Danovich D, Loffe 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 1. 1525-1539. DOI: 10.1039/P29950001525 |
0.603 |
|
| 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. DOI: 10.1021/Ja00140A017 |
0.583 |
|
| 1995 |
Hiberty PC, Danovich D, Shurki A, Shaik S. Why Does Benzene Possess a D6h Symmetry? A Quasiclassical State Approach for Probing .pi.-Bonding and Delocalization Energies Journal of the American Chemical Society. 117: 7760-7768. DOI: 10.1021/Ja00134A022 |
0.598 |
|
| 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 .sigma.-Cation Radicals Journal of the American Chemical Society. 117: 3205-3222. DOI: 10.1021/Ja00116A025 |
0.531 |
|
| 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 |
0.583 |
|
| 1995 |
Shaik S, Danovich D, Fiedler A, Schröder D, Schwarz H. Two-State Reactivity in Organometallic Gas-Phase Ion Chemistry Helvetica Chimica Acta. 78: 1393-1407. DOI: 10.1002/Hlca.19950780602 |
0.544 |
|
| 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. |
0.329 |
|
| 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. |
0.396 |
|
| 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. |
0.428 |
|
| 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. |
0.478 |
|
| 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 |
0.425 |
|
| 1994 |
Samuni U, Kahana S, Fraenkel R, Haas Y, Danovich D, Shaik S. The ICN-INC system: experiment and quantum chemical calculations Chemical Physics Letters. 231: 124. DOI: 10.1016/0009-2614(94)87100-0 |
0.523 |
|
| 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. |
0.255 |
|
| 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 1. 321-330. DOI: 10.1039/P29930000321 |
0.556 |
|
| 1993 |
Apeloig Y, Merin-Aharoni O, Danovich D, Ioffe A, Shaik S. Does Hydride Ion Transfer from Silanes to Carbenium Ions Proceed Via a Rate-Determining Formation of a Silicenium Ion or Via a Rate-Determining Electron Transfer? An Ab Initio Quantum Mechanical Study and a Curve-Crossing Analysis Israel Journal of Chemistry. 33: 387-402. DOI: 10.1002/Ijch.199300046 |
0.586 |
|
| 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. |
0.339 |
|
| 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 |
0.259 |
|
| 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. DOI: 10.1039/P29910001865 |
0.441 |
|
| 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 |
0.238 |
|
| 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 |
0.269 |
|
| 1991 |
Siehl HU, Kaufmann F, Apeloig Y, Braude V, Danovich D, Berndt A, Stamatis N. The First Persistentβ-Silyl-Substituted Vinyl Cation Angewandte Chemie International Edition in English. 30: 1479-1482. DOI: 10.1002/Anie.199114791 |
0.377 |
|
| 1991 |
Siehl H, Kaufmann F, Apeloig Y, Braude V, Danovich D, Berndt A, Stamatis N. Das erste persistenteβ-Silyl-substituierte Vinyl-Kation Angewandte Chemie. 103: 1546-1549. DOI: 10.1002/Ange.19911031139 |
0.31 |
|
| 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. |
0.217 |
|
| 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 |
0.225 |
|
| 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 |
0.291 |
|
| 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 |
0.239 |
|
| 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 |
0.262 |
|
| 1990 |
FEDOTOV MA, PERTSIKOV BZ, DANOVICH DK. ChemInform Abstract: 17O, 31P and 183W NMR Spectra of Paramagnetic Complexes with the Heteropolytungstate Anion (Ln(PW11O39)2)11- and Their Constitution in Aqueous Solution (Ln: Rare Earth Element). Cheminform. 21. DOI: 10.1002/CHIN.199038017 |
0.231 |
|
| 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 |
0.385 |
|
| 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 |
0.423 |
|
| 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 |
0.252 |
|
| 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 |
0.322 |
|
| 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 |
0.259 |
|
| 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 |
0.281 |
|
| 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 |
0.31 |
|
| 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 |
0.258 |
|
| 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 |
0.251 |
|
| 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 |
0.263 |
|
| 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 |
0.259 |
|
| 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 |
0.286 |
|
| Show low-probability matches. |