| Year |
Citation |
Score |
| 2022 |
Đorđević S, Radenković S, Shaik S, Braïda B. On the Nature of the Bonding in Coinage Metal Halides. Molecules (Basel, Switzerland). 27. PMID 35056805 DOI: 10.3390/molecules27020490 |
0.531 |
|
| 2021 |
Radenković S, Shaik SS, Braïda B. Na…B Bond in NaBH3-: Solving the Conundrum. Angewandte Chemie (International Ed. in English). PMID 33794051 DOI: 10.1002/anie.202100616 |
0.52 |
|
| 2020 |
Braïda B, Chen Z, Wu W, Hiberty PC. Valence Bond Alternative Yielding Compact and Accurate Wave Functions for Challenging Excited States. Application to Ozone and Sulfur Dioxide. Journal of Chemical Theory and Computation. PMID 33319998 DOI: 10.1021/acs.jctc.0c00598 |
0.555 |
|
| 2020 |
Zhang Y, Su P, Lasorne B, Braïda B, Wu W. A Novel Valence Bond Based Automatic Diabatisation Method by Compression. The Journal of Physical Chemistry Letters. PMID 32521163 DOI: 10.1021/Acs.Jpclett.0C01466 |
0.507 |
|
| 2020 |
Braïda B, Shaik S, Wu W, Hiberty PC. Comment on "The 'Inverted Bonds' Revisited. Analysis of 'in Silico' Models and of [1.1.1]Propellane Using Orbital Forces". Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32390149 DOI: 10.1002/Chem.201905666 |
0.679 |
|
| 2020 |
Anderson ME, Braïda B, Hiberty PC, Cundari TR. Revealing a Decisive Role for Secondary Coordination Sphere Nucleophiles on Methane Activation. Journal of the American Chemical Society. PMID 31951407 DOI: 10.1021/Jacs.9B12644 |
0.691 |
|
| 2020 |
Bergès J, Domin D, Pilmé J, Braïda B, Houée-Levin C. • OH oxidation of methionine in the presence of discrete water molecules: DFT, QTAIM and valence bond analyses Structural Chemistry. 31: 719-730. DOI: 10.1007/S11224-019-01438-2 |
0.445 |
|
| 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 |
0.759 |
|
| 2018 |
Hiberty PC, Braïda B. Plädoyer für eine duale Molekülorbital/Valenzbindungs-Kultur Angewandte Chemie. 130: 6100-6109. DOI: 10.1002/Ange.201710094 |
0.472 |
|
| 2017 |
Domin D, Braïda B, Bergès J. On the Influence of Water on the Oxidation of Dimethyl Sulfide by the OH Radical. The Journal of Physical Chemistry. B. PMID 28895743 DOI: 10.1021/Acs.Jpcb.7B05796 |
0.392 |
|
| 2017 |
Turek J, Braida B, De Proft F. Bonding in Heavier Group 14 Zero-Valent Complexes - Combined Maximum Probability Domain and Valence Bond Theory Approach. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28783213 DOI: 10.1002/Chem.201703053 |
0.549 |
|
| 2017 |
Braïda B, Galembeck SE, Hiberty PC. Ozone and Other 1,3-Dipoles: Toward a Quantitative Measure of Diradical Character. Journal of Chemical Theory and Computation. PMID 28590736 DOI: 10.1021/Acs.Jctc.7B00399 |
0.618 |
|
| 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 |
0.726 |
|
| 2017 |
Radenković S, Antić M, Đorđević S, Braïda B. π-electron content of rings in polycyclic conjugated compounds – A valence bond based measure of local aromaticity Computational and Theoretical Chemistry. 1116: 163-173. DOI: 10.1016/J.Comptc.2017.01.028 |
0.496 |
|
| 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 |
0.707 |
|
| 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 |
0.744 |
|
| 2016 |
Hendrickx K, Braida B, Bultinck P, Hiberty PC. Addendum to "More insight in multiple bonding with valence bond theory" [Comput. Theor. Chem. 1053 (2015) 180-188] Computational and Theoretical Chemistry. 1079: 70. DOI: 10.1016/J.Comptc.2015.12.011 |
0.706 |
|
| 2015 |
Braïda B, Hiberty PC. Erratum: The essential role of charge-shift bonding in hypervalent prototype XeF2. Nature Chemistry. 7: 1033. PMID 26587721 DOI: 10.1038/nchem.2394 |
0.627 |
|
| 2015 |
Brückner C, Walter C, Stolte M, Braïda B, Meerholz K, Würthner F, Engels B. Structure-Property Relationships for Exciton and Charge Reorganization Energies of Dipolar Organic Semiconductors: A Combined Valence Bond Self-Consistent Field and Time-Dependent Hartree-Fock and DFT Study of Merocyanine Dyes Journal of Physical Chemistry C. 119: 17602-17611. DOI: 10.1021/Acs.Jpcc.5B06206 |
0.488 |
|
| 2015 |
Menéndez M, Martín Pendás A, Braïda B, Savin A. A view of covalent and ionic bonding from Maximum Probability Domains Computational and Theoretical Chemistry. 1053: 142-149. DOI: 10.1016/J.Comptc.2014.10.004 |
0.562 |
|
| 2015 |
Hendrickx K, Braida B, Bultinck P, Hiberty PC. More insight in multiple bonding with valence bond theory Computational and Theoretical Chemistry. 1053: 180-188. DOI: 10.1016/J.Comptc.2014.09.007 |
0.761 |
|
| 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 |
0.74 |
|
| 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 |
0.581 |
|
| 2014 |
Braida B, Ribeyre T, Hiberty PC. A valence bond model for electron-rich hypervalent species: application to SFn (n=1, 2, 4), PF5 , and ClF3. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 9643-9. PMID 24976382 DOI: 10.1002/Chem.201402755 |
0.736 |
|
| 2014 |
Mo Y, Wang C, Guan L, Braïda B, Hiberty PC, Wu W. On the nature of blueshifting hydrogen bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 8444-52. PMID 24862363 DOI: 10.1002/Chem.201402189 |
0.701 |
|
| 2014 |
Wu W, Zhang H, Braïda B, Shaik S, Hiberty PC. The V state of ethylene: Valence bond theory takes up the challenge Theoretical Chemistry Accounts. 133: 1-13. DOI: 10.1007/S00214-013-1441-X |
0.619 |
|
| 2013 |
Braida B, Hendrickx K, Domin D, Dinnocenzo JP, Hiberty PC. Multicenter Bonding in Ditetracyanoethylene Dianion: A Simple Aromatic Picture in Terms of Three-Electron Bonds. Journal of Chemical Theory and Computation. 9: 2276-85. PMID 26583721 DOI: 10.1021/Ct400290N |
0.755 |
|
| 2013 |
Braïda B, Derat E, Chaquin P. Theoretical design of strong neutral radical-boron adducts: trisubstituted boranes as potential radical scavengers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 2759-63. PMID 23824833 DOI: 10.1002/Cphc.201300361 |
0.513 |
|
| 2013 |
Braïda B, Hiberty PC. The essential role of charge-shift bonding in hypervalent prototype XeF₂. Nature Chemistry. 5: 417-22. PMID 23609093 DOI: 10.1038/Nchem.1619 |
0.715 |
|
| 2013 |
Braida B, Hendrickx K, Domin D, Dinnocenzo JP, Hiberty PC. Multicenter bonding in ditetracyanoethylene dianion: A simple aromatic picture in terms of three-electron bonds Journal of Chemical Theory and Computation. 9: 2276-2285. DOI: 10.1021/ct400290n |
0.702 |
|
| 2012 |
Braïda B, Derat E, Humbel S, Hiberty PC, Shaik S. The valence bond workshop in Paris: the phoenix rises from the ashes or, has a love story with MO-based theories begun? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 4029-30. PMID 23055334 DOI: 10.1002/Cphc.201200784 |
0.764 |
|
| 2012 |
Braïda B, Lo A, Hiberty PC. Can aromaticity coexist with diradical character? An ab initio valence bond study of S2N2 and related 6π-electron four-membered rings E2N2 and E4(2+) (E=S, Se, Te). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 811-9. PMID 22275164 DOI: 10.1002/Cphc.201100959 |
0.63 |
|
| 2012 |
Ramozzi R, Chéron N, Braïda B, Hiberty PC, Fleurat-Lessard P. A valence bond view of isocyanides' electronic structure New Journal of Chemistry. 36: 1137-1140. DOI: 10.1039/C2Nj40050B |
0.71 |
|
| 2011 |
Hadzic M, Braïda B, Volatron F. Wheland intermediates: an ab initio valence bond study. Organic Letters. 13: 1960-3. PMID 21417309 DOI: 10.1021/Ol200327S |
0.463 |
|
| 2011 |
Braïda B, Toulouse J, Caffarel M, Umrigar CJ. Quantum Monte Carlo with Jastrow-valence-bond wave functions. The Journal of Chemical Physics. 134: 084108. PMID 21361528 DOI: 10.1063/1.3555821 |
0.515 |
|
| 2010 |
Bouabça T, Braïda B, Caffarel M. Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo. The Journal of Chemical Physics. 133: 044111. PMID 20687637 DOI: 10.1063/1.3457364 |
0.406 |
|
| 2010 |
Braida B, Walter C, Engels B, Hiberty PC. A clear correlation between the diradical character of 1,3-dipoles and their reactivity toward ethylene or acetylene. Journal of the American Chemical Society. 132: 7631-7. PMID 20481497 DOI: 10.1021/Ja100512D |
0.638 |
|
| 2010 |
Braïda B, Hiberty PC. Explicit solvation effects on the conventional resonance model for protonated imine, carbonyl and thiocarbonyl compounds International Journal of Quantum Chemistry. 110: 571-577. DOI: 10.1002/Qua.22095 |
0.709 |
|
| 2009 |
Braida B, Prana V, Hiberty PC. The physical origin of Saytzeff's rule. Angewandte Chemie (International Ed. in English). 48: 5724-8. PMID 19562814 DOI: 10.1002/Anie.200901923 |
0.494 |
|
| 2008 |
Linares M, Humbel S, Braïda B. The nature of resonance in allyl ions and radical. The Journal of Physical Chemistry. A. 112: 13249-55. PMID 18989946 DOI: 10.1021/Jp8038169 |
0.765 |
|
| 2008 |
Braïda B, Hiberty PC. Application of the valence bond mixing configuration diagrams to hypervalency in trihalide anions: a challenge to the Rundle-Pimentel model. The Journal of Physical Chemistry. A. 112: 13045-52. PMID 18808099 DOI: 10.1021/Jp803808E |
0.679 |
|
| 2008 |
Domin D, Braïda B, Lester WA. Breathing orbital valence bond method in diffusion Monte Carlo: C-H bond dissociation of acetylene. The Journal of Physical Chemistry. A. 112: 8964-9. PMID 18646737 DOI: 10.1021/Jp8020062 |
0.505 |
|
| 2008 |
Braïda B, Bundhoo D, Engels B, Hiberty PC. Testing the validity of the conventional resonance model for protonated carbonyl, imine and thiocarbonyl compounds. An Ab initio valence bond study. Organic Letters. 10: 1951-4. PMID 18410122 DOI: 10.1021/Ol800391D |
0.633 |
|
| 2008 |
Fourré I, Bergès J, Braïda B, Houée-Levin C. Topological and spectroscopic study of three-electron bonded compounds as models of radical cations of methionine-containing dipeptides Chemical Physics Letters. 467: 164-169. DOI: 10.1016/J.Cplett.2008.11.012 |
0.523 |
|
| 2007 |
Linares M, Braida B, Humbel S. Valence bond approach of metal-ligand bonding in the Dewar-Chatt-Duncanson model. Inorganic Chemistry. 46: 11390-6. PMID 18044956 DOI: 10.1021/Ic701434E |
0.687 |
|
| 2007 |
Linares M, Humbel S, Braïda B. Quantifying resonance through a Lewis valence bond approach: application to haloallyl and carbonyl cations. Faraday Discussions. 135: 273-83; discussion 3. PMID 17328433 DOI: 10.1039/B605325D |
0.701 |
|
| 2006 |
Linares M, Braïda B, Humbel S. Lewis-based valence bond scheme: application to the allyl cation. The Journal of Physical Chemistry. A. 110: 2505-9. PMID 16480311 DOI: 10.1021/Jp056090H |
0.744 |
|
| 2005 |
Braïda B, Adams S, Canadell E. Concerning the structure of hydrogen molybdenum bronze phase III. A combined theoretical-experimental study Chemistry of Materials. 17: 5957-5969. DOI: 10.1021/Cm050940O |
0.582 |
|
| 2004 |
Braïda B, Hiberty PC. What makes the trifluoride anion F3 - so special? A breathing-orbital valence bond ab initio study. Journal of the American Chemical Society. 126: 14890-8. PMID 15535716 DOI: 10.1021/Ja046443A |
0.603 |
|
| 2004 |
Llusar R, Uriel S, Vicent C, Clemente-Juan JM, Coronado E, Gómez-García CJ, Braïda B, Canadell E. Single-component magnetic conductors based on Mo3S7 trinuclear clusters with outer dithiolate ligands. Journal of the American Chemical Society. 126: 12076-83. PMID 15382942 DOI: 10.1021/Ja0474244 |
0.517 |
|
| 2003 |
Braïda B, Hiberty PC. A simplified Gaussian-2 scheme for determining electron affinities of covalent bonds. Application to the disulfide bond RS-SR′ (R, R′ = H, CH3, C2H5) Journal of Physical Chemistry A. 107: 4741-4747. DOI: 10.1021/Jp0341624 |
0.682 |
|
| 2002 |
Braïda B, Thogersen L, Wu W, Hiberty PC. Stability, metastability, and unstability of three-electron-bonded radical anions. A model ab initio theoretical study. Journal of the American Chemical Society. 124: 11781-90. PMID 12296746 DOI: 10.1021/Ja026707Y |
0.652 |
|
| 2002 |
Braïda B, Hazebroucq S, Hiberty PC. Methyl substituent effects in [H(n)X...XH(n)](+) three-electron-bonded radical cations (X = F, O, N, Cl, S, P; n = 1 - 3). An ab initio theoretical study. Journal of the American Chemical Society. 124: 2371-8. PMID 11878994 DOI: 10.1021/Ja0165887 |
0.685 |
|
| 1998 |
Braïda B, Hiberty PC, Savin A. A Systematic Failing of Current Density Functionals: Overestimation of Two-Center Three-Electron Bonding Energies The Journal of Physical Chemistry A. 102: 7872-7877. DOI: 10.1021/Jp982441Z |
0.676 |
|
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