| Year |
Citation |
Score |
| 2016 |
Biswas S, Melgar D, Srimany A, Rodríguez-Fortea A, Pradeep T, Bo C, Poblet JM, Roy S. Direct Observation of the Formation Pathway of [Mo132] Keplerates. Inorganic Chemistry. PMID 27560767 DOI: 10.1021/Acs.Inorgchem.5B02570 |
0.478 |
|
| 2015 |
Álvarez-Moreno M, de Graaf C, López N, Maseras F, Poblet JM, Bo C. Managing the computational chemistry big data problem: the ioChem-BD platform. Journal of Chemical Information and Modeling. 55: 95-103. PMID 25469626 DOI: 10.1021/Ci500593J |
0.415 |
|
| 2012 |
López X, Carbó JJ, Bo C, Poblet JM. Structure, properties and reactivity of polyoxometalates: a theoretical perspective. Chemical Society Reviews. 41: 7537-71. PMID 22885565 DOI: 10.1039/C2Cs35168D |
0.504 |
|
| 2012 |
Aparicio-Anglès X, Miró P, Clotet A, Bo C, Poblet JM. Polyoxometalates adsorbed on metallic surfaces: Immediate reduction of [SiW 12O 40] 4- on Ag(100) Chemical Science. 3: 2020-2027. DOI: 10.1039/C2Sc20210G |
0.665 |
|
| 2011 |
Aparicio-Anglès X, Clotet A, Bo C, Poblet JM. Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40](4-) on Ag(111). Physical Chemistry Chemical Physics : Pccp. 13: 15143-7. PMID 21743939 DOI: 10.1039/C0Cp02602F |
0.462 |
|
| 2011 |
Garcia-Ratés M, Miró P, Poblet JM, Bo C, Avalos JB. Dynamics of encapsulated water inside Mo132 cavities. The Journal of Physical Chemistry. B. 115: 5980-92. PMID 21510629 DOI: 10.1021/Jp110328Z |
0.674 |
|
| 2011 |
López X, Miró P, Carbó JJ, Rodríguez-Fortea A, Bo C, Poblet JM. Current trends in the computational modelling of polyoxometalates Theoretical Chemistry Accounts. 128: 393-404. DOI: 10.1007/S00214-010-0820-9 |
0.648 |
|
| 2011 |
Bo C, Poblet JM. Cover Picture: Electronic Properties and Molecular Simulations of Polyoxometalates (Isr. J. Chem. 2/2011) Israel Journal of Chemistry. 51: 169-169. DOI: 10.1002/Ijch.201190003 |
0.458 |
|
| 2011 |
Bo C, Poblet JM. Electronic properties and molecular simulations of polyoxometalates Israel Journal of Chemistry. 51: 228-237. DOI: 10.1002/Ijch.201100017 |
0.496 |
|
| 2010 |
Fernández JA, Miró P, Bonet-Ávalos J, Bo C, Poblet JM. Electronic structure and surface properties of the mixed-valence doughnut shaped polyoxomolybdate nanocapsule Mo57V6 Inorganica Chimica Acta. 363: 4368-4373. DOI: 10.1016/J.Ica.2010.07.019 |
0.721 |
|
| 2009 |
Müller A, Sousa FL, Merca A, Bögge H, Miró P, Fernández JA, Poblet JM, Bo C. Supramolecular chemistry on a cluster surface: fixation/complexation of potassium and ammonium ions with crown-ether-like rings. Angewandte Chemie (International Ed. in English). 48: 5934-7. PMID 19582749 DOI: 10.1002/Anie.200902137 |
0.656 |
|
| 2009 |
Mitra T, Miró P, Tomsa AR, Merca A, Bögge H, Avalos JB, Poblet JM, Bo C, Müller A. Gated and differently functionalized (new) porous capsules direct encapsulates' structures: higher and lower density water. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 1844-52. PMID 19130528 DOI: 10.1002/Chem.200801602 |
0.681 |
|
| 2009 |
Mitra T, Miró P, Tomsa A, Merca A, Bögge H, Ávalos J, Poblet JM, Bo C, Müller A. Cover Picture: Gated and Differently Functionalized (New) Porous Capsules Direct Encapsulates' Structures: Higher and Lower Density Water (Chem. Eur. J. 8/2009) Chemistry - a European Journal. 15: 1791-1791. DOI: 10.1002/Chem.200990018 |
0.647 |
|
| 2008 |
Leroy F, Miró P, Poblet JM, Bo C, Bonet Avalos J. Keggin polyoxoanions in aqueous solution: ion pairing and its effect on dynamic properties by molecular dynamics simulations. The Journal of Physical Chemistry. B. 112: 8591-9. PMID 18590304 DOI: 10.1021/Jp077098P |
0.661 |
|
| 2007 |
Fernandez JA, López X, Bo C, de Graaf C, Baerends EJ, Poblet JM. Polyoxometalates with internal cavities: redox activity, basicity, and cation encapsulation in [Xn+P5W30O110](15-n)- Preyssler complexes, with X = Na+, Ca2+, Y3+, La3+, Ce3+, and Th4+. Journal of the American Chemical Society. 129: 12244-53. PMID 17854187 DOI: 10.1021/Ja0737321 |
0.526 |
|
| 2006 |
López X, Weinstock IA, Bo C, Sarasa JP, Poblet JM. Structural evolution in polyoxometalates: a DFT study of dimerization processes in Lindqvist and Keggin cluster anions. Inorganic Chemistry. 45: 6467-73. PMID 16878960 DOI: 10.1021/Ic060112C |
0.545 |
|
| 2006 |
Campanera JM, Bo C, Poblet JM. Exohedral reactivity of trimetallic nitride template (TNT) endohedral metallofullerenes. The Journal of Organic Chemistry. 71: 46-54. PMID 16388616 DOI: 10.1021/Jo051665S |
0.446 |
|
| 2005 |
López X, de Graaf C, Maestre JM, Bénard M, Rohmer MM, Bo C, Poblet JM. Highly Reduced Polyoxometalates: Ab Initio and DFT Study of [PMo8V4O40(VO)4](5)(.). Journal of Chemical Theory and Computation. 1: 856-61. PMID 26641902 DOI: 10.1021/Ct050040Z |
0.531 |
|
| 2005 |
López X, Nieto-Draghi C, Bo C, Avalos JB, Poblet JM. Polyoxometalates in solution: Molecular dynamics simulations on the alpha-PW12O40(3-) Keggin anion in aqueous media. The Journal of Physical Chemistry. A. 109: 1216-22. PMID 16833432 DOI: 10.1021/Jp046862U |
0.519 |
|
| 2005 |
Campanera JM, Bo C, Poblet JM. General rule for the stabilization of fullerene cages encapsulating trimetallic nitride templates. Angewandte Chemie (International Ed. in English). 44: 7230-3. PMID 16224755 DOI: 10.1002/Anie.200501791 |
0.409 |
|
| 2005 |
Campanera JM, Bo C, Balch AL, Ferré J, Poblet JM. Prediction of heterofullerene stabilities: a combined DFT and chemometric study of C56Pt2, C57Pt2 and C81Pt2. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 2730-42. PMID 15736280 DOI: 10.1002/Chem.200400814 |
0.485 |
|
| 2004 |
Segarra AM, Daura-Oller E, Claver C, Poblet JM, Bo C, Fernández E. In quest of factors that control the enantioselective catalytic Markovnikov hydroboration/oxidation of vinylarenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 6456-67. PMID 15540267 DOI: 10.1002/Chem.200400574 |
0.451 |
|
| 2004 |
Campanera JM, Muñoz J, Vázquez J, Bo C, Poblet JM. Organometallic derivatives of fullerenes: a DFT study of (eta2-Cx)[Pt(PH3)2]n (x = 60, 70, 84; n = 1-6). Inorganic Chemistry. 43: 6815-21. PMID 15476382 DOI: 10.1021/Ic048996S |
0.477 |
|
| 2004 |
Daura-Oller E, Segarra AM, Poblet JM, Claver C, Fernández E, Bo C. On the origin of regio- and stereoselectivity in the rhodium-catalyzed vinylarenes hydroboration reaction. The Journal of Organic Chemistry. 69: 2669-80. PMID 15074912 DOI: 10.1021/Jo035392H |
0.456 |
|
| 2003 |
Poblet JM, López X, Bo C. Ab initio and DFT modelling of complex materials: towards the understanding of electronic and magnetic properties of polyoxometalates. Chemical Society Reviews. 32: 297-308. PMID 14518183 DOI: 10.1039/B109928K |
0.495 |
|
| 2003 |
Vázquez J, Bo C, Poblet JM, de Pablo J, Bruno J. DFT studies of uranyl acetate, carbonate, and malonate, complexes in solution. Inorganic Chemistry. 42: 6136-41. PMID 12971787 DOI: 10.1021/Ic0342393 |
0.477 |
|
| 2003 |
López X, Bo C, Poblet JM, Sarasa JP. Relative stability in alpha- and beta-Wells-Dawson heteropolyanions: a DFT study of [P2M18O62]n- (M = W and Mo) and [P2W15V3O62]n-. Inorganic Chemistry. 42: 2634-8. PMID 12691571 DOI: 10.1021/Ic0262280 |
0.47 |
|
| 2003 |
Daura-Oller E, Poblet JM, Bo C. On the importance of electronic and steric effects in the migratory CO insertion step of rhodium-diphosphine catalyzed methanol carbonylation Dalton Transactions. 92-98. DOI: 10.1039/B206610F |
0.498 |
|
| 2002 |
López X, Bo C, Poblet JM. Electronic properties of polyoxometalates: electron and proton affinity of mixed-addenda Keggin and Wells-Dawson anions. Journal of the American Chemical Society. 124: 12574-82. PMID 12381202 DOI: 10.1021/Ja020407Z |
0.518 |
|
| 2002 |
Maestre JM, Lopez X, Bo C, Poblet JM, Daul C. A DFT study of the electronic spectrum of the alpha-keggin anion [Co(II)W(12)O(40)](6-). Inorganic Chemistry. 41: 1883-8. PMID 11925184 DOI: 10.1021/Ic0110676 |
0.472 |
|
| 2002 |
Campanera JM, Bo C, Olmstead MM, Balch AL, Poblet JM. Bonding within the endohedral fullerenes Sc3NΓ78 and Sc3NΓ80 as determined by density functional calculations and reexamination of the crystal structure of {Sc3NΓ78}·{Co(OEP)}·1.5(C6H 6)·0.3(CHCl3) Journal of Physical Chemistry A. 106: 12356-12364. DOI: 10.1021/Jp021882M |
0.509 |
|
| 2001 |
López X, Maestre JM, Bo C, Poblet JM. Electronic properties of polyoxometalates: a DFT study of alpha/beta-[XM(12)O(40)](n-) relative stability (M=W, Mo and X a main group element). Journal of the American Chemical Society. 123: 9571-6. PMID 11572677 DOI: 10.1021/Ja010768Z |
0.481 |
|
| 2001 |
Maestre JM, Lopez X, Bo C, Poblet JM, Casañ-Pastor N. Electronic and magnetic properties of alpha-Keggin anions: A DFT study of [XM12O40](n-), (M = W, Mo; X = Al(III), Si(IV), P(V), Fe(III), Co(II), Co(III)) and [SiM11VO40](m- (M = Mo and W). Journal of the American Chemical Society. 123: 3749-58. PMID 11457107 DOI: 10.1021/Ja003563J |
0.522 |
|
| 2000 |
Fernandez E, Bo C, Poblet JM. How the electronic and steric properties of the ligand can determine the stability of the asymmetric dinuclear carbonyl-phosphite Rh (0) complex (CO)2 (P(O-o-(t)BuPh)3) Rh-Rh (P(O-o-(t)BuPh)3) (CO)3 Inorganic Chemistry Communications. 3: 19-23. DOI: 10.1016/S1387-7003(99)00173-2 |
0.461 |
|
| 1999 |
Anglada JM, Bo C, Bofill JM, Crehuet R, Poblet JM. Inductive Effects in Neutral Pentacoordinated Silicon Compounds Containing a Si ← N Dative Bond. A Theoretical Study Organometallics. 18: 5584-5593. DOI: 10.1021/Om9904697 |
0.453 |
|
| 1999 |
Muñoz J, Rohmer M, Bénard M, Bo C, Poblet J. The Structure and Growth Mechanism of Small Titanium Carbide Clusters: A Competition between C2and C4Carbon Chains The Journal of Physical Chemistry A. 103: 4762-4768. DOI: 10.1021/Jp990742I |
0.496 |
|
| 1998 |
Maestre JM, Poblet JM, Bo C, Casañ-Pastor N, Gomez-Romero P. Electronic Structure of the Highly Reduced Polyoxoanion [PMo12O40(VO)2]5-: A DFT Study Inorganic Chemistry. 37: 3444-3446. DOI: 10.1021/Ic970195K |
0.515 |
|
| 1998 |
Maestre JM, Sarasa JP, Bo C, Poblet JM. Ab Initio Study of the Relative Basicity of the External Oxygen Sites in M2W4O194-(M = Nb and V) Inorganic Chemistry. 37: 3071-3077. DOI: 10.1021/Ic960222R |
0.434 |
|
| 1997 |
Muñoz J, Pujol C, Bo C, Poblet J, Rohmer M, Benard M. DFT Description of Binary Metal Met-Cars TixZryC12(x+y= 8) and of Some Conformers of the M6C12, M7C12, and M8C13Clusters (M = Ti, Zr) The Journal of Physical Chemistry A. 101: 8345-8350. DOI: 10.1021/Jp971829B |
0.494 |
|
| 1996 |
Bo C, Costas M, Poblet JM, Rohmer MM, Benard M. Electronic Structure of Rh(2)(&mgr;-CO)(CO)(2)(H(2)PCH(2)PH(2))(2). An Example of a Non-A-Frame Structure. Inorganic Chemistry. 35: 3298-3306. PMID 11666532 DOI: 10.1021/Ic9505256 |
0.532 |
|
| 1996 |
Poblet J, Bo C, Rohmer M, Bénard M. Ab initio SCF and DFT models of met-car adducts: Ti8C12(L)n (L = Cl, NH3, CO, C6H6; n = 4, 8) Chemical Physics Letters. 260: 577-581. DOI: 10.1016/0009-2614(96)00918-9 |
0.5 |
|
| 1995 |
Rohmer M, Benard M, Bo C, Poblet J. Ab Initio SCF and CI Investigations on Titanium-Carbon Clusters: Metallocarbohedrenes Ti8C12 and Cfc Crystallites Ti14C13 Journal of the American Chemical Society. 117: 508-517. DOI: 10.1021/Ja00106A059 |
0.438 |
|
| 1995 |
Benard M, Rohmer M, Poblet J, Bo C. Diversity in the Electronic Structures of Metallocarbohedrenes: Ab Initio Study of M8C12 (M = Ti, V, Zr, Nb) and Ti4M'4C12 (M' = V, Zr) The Journal of Physical Chemistry. 99: 16913-16924. DOI: 10.1021/J100046A017 |
0.46 |
|
| 1995 |
Bo C, Costas M, Poblet JM. Multiple Metal Additions to C60. An ab Initio Study of [M(PH3)2]nC60 (M = Pt and Pd; n = 1, 2, and 6) The Journal of Physical Chemistry. 99: 5914-5921. DOI: 10.1021/J100016A028 |
0.434 |
|
| 1993 |
Rohmer MM, Bénard M, Henriet C, Bo C, Poblet JM. Ti8C12: A polytopal molecule with 36 Ti-C bonds Journal of the Chemical Society, Chemical Communications. 1182-1185. DOI: 10.1039/C39930001182 |
0.5 |
|
| 1993 |
Bo C, Sarasa JP, Poblet JM. Laplacian of charge density for binuclear complexes: terminal vs bridging carbonyls The Journal of Physical Chemistry. 97: 6362-6366. DOI: 10.1021/J100126A009 |
0.516 |
|
| 1993 |
Sousa C, Illas F, Bo C, Poblet JM. Topological analysis of charge density in ionic solids Chemical Physics Letters. 215: 97-102. DOI: 10.1016/0009-2614(93)89269-N |
0.498 |
|
| 1992 |
Kempf JY, Rohmer MM, Poblet JM, Bo C, Benard M. Relative basicities of the oxygen sites in [V10O28]6-. An analysis of the ab initio determined distributions of the electrostatic potential and of the Laplacian of charge density Journal of the American Chemical Society. 114: 1136-1146. DOI: 10.1021/Ja00030A002 |
0.464 |
|
| 1992 |
Costas M, Bo C, Poblet JM. The Laplacian of charge density for binuclear complexes. A SCF study of V2(μ-η2S2)2(S2CH)4 Chemical Physics Letters. 200: 8-14. DOI: 10.1016/0009-2614(92)87037-P |
0.506 |
|
| 1990 |
Bo C, Poblet JM, Bénard M. Laplacian of charge density for binuclear complexes: The metal-metal bond in the Rh24+ unit Chemical Physics Letters. 169: 89-96. DOI: 10.1016/0009-2614(90)85171-8 |
0.51 |
|
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