| Year |
Citation |
Score |
| 2024 |
Alikhani ME, Madebène B, Silvi B. Microsolvation of cobalt, nickel, and copper atoms with ammonia: a theoretical study of the solvated electron precursors. Journal of Molecular Modeling. 30: 220. PMID 38902588 DOI: 10.1007/s00894-024-06019-7 |
0.736 |
|
| 2020 |
Silvi B, Alikhani E, Ratajczak H. Towards an unified chemical model of secondary bonding. Journal of Molecular Modeling. 26: 62. PMID 32108907 DOI: 10.1007/S00894-019-4283-1 |
0.452 |
|
| 2019 |
Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, ... ... Silvi B, et al. Nine questions on energy decomposition analysis. Journal of Computational Chemistry. PMID 31251411 DOI: 10.1002/Jcc.26003 |
0.738 |
|
| 2018 |
Domingo LR, Ríos-Gutiérrez M, Silvi B, Pérez P. The Mysticism of Pericyclic Reactions: A Contemporary Rationalisation of Organic Reactivity Based on Electron Density Analysis European Journal of Organic Chemistry. 2018: 1107-1120. DOI: 10.1002/Ejoc.201701350 |
0.308 |
|
| 2017 |
Andrés J, González-Navarrete P, Safont VS, Silvi B. Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory. Physical Chemistry Chemical Physics : Pccp. PMID 29077108 DOI: 10.1039/C7Cp06108K |
0.401 |
|
| 2017 |
Lepetit C, Fau P, Fajerwerg K, Kahn ML, Silvi B. Topological analysis of the metal-metal bond: A tutorial review Coordination Chemistry Reviews. 345: 150-181. DOI: 10.1016/J.Ccr.2017.04.009 |
0.413 |
|
| 2017 |
Silvi B. Pressure effect on electron localization in solid lithium Structural Chemistry. 28: 1389-1397. DOI: 10.1007/S11224-017-0962-7 |
0.31 |
|
| 2016 |
Silvi B, Ratajczak H. Hydrogen bonding and delocalization in the ELF analysis approach. Physical Chemistry Chemical Physics : Pccp. 18: 27442-27449. PMID 27711628 DOI: 10.1039/C6Cp05400E |
0.415 |
|
| 2016 |
Andrés J, Berski S, Silvi B. Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation. Chemical Communications (Cambridge, England). PMID 27218123 DOI: 10.1039/C5Cc09816E |
0.439 |
|
| 2016 |
Borthakur B, Silvi B, Dewhurst RD, Phukan AK. Theoretical strategies toward stabilization of singlet remote N-heterocyclic carbenes. Journal of Computational Chemistry. PMID 27010516 DOI: 10.1002/jcc.24362 |
0.325 |
|
| 2015 |
Zins EL, Silvi B, Alikhani ME. Activation of C-H and B-H bonds through agostic bonding: an ELF/QTAIM insight. Physical Chemistry Chemical Physics : Pccp. 17: 9258-81. PMID 25760795 DOI: 10.1039/C4Cp05728G |
0.772 |
|
| 2015 |
Lepetit C, Poater J, Alikhani ME, Silvi B, Canac Y, Contreras-García J, Solà M, Chauvin R. The missing entry in the agostic-anagostic series: Rh(I)-η(1)-C interactions in P(CH)P pincer complexes. Inorganic Chemistry. 54: 2960-9. PMID 25714128 DOI: 10.1021/Acs.Inorgchem.5B00069 |
0.731 |
|
| 2015 |
MBOUOMBOUO IN, Bebga G, Signé M, Volatron F, Silvi B. THEORETICAL STUDY OF CHLORINATION REACTION OF NITROBENZENE FROM DFT CALCULATIONS Journal of Advances in Chemistry. 11: 3784-3793. DOI: 10.24297/Jac.V11I9.2690 |
0.316 |
|
| 2014 |
Causá M, Savin A, Silvi B. Atoms and bonds in molecules and chemical explanations Foundations of Chemistry. 16: 3-26. DOI: 10.1007/S10698-013-9192-2 |
0.374 |
|
| 2012 |
Gillet N, Chaudret R, Contreras-Garc?a J, Yang W, Silvi B, Piquemal JP. Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions. Journal of Chemical Theory and Computation. 8: 3993-3997. PMID 23185140 DOI: 10.1021/Ct300234G |
0.306 |
|
| 2012 |
González-Navarrete P, Domingo LR, Andrés J, Berski S, Silvi B. Electronic fluxes during Diels-Alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory. Journal of Computational Chemistry. 33: 2400-11. PMID 22865398 DOI: 10.1002/Jcc.23085 |
0.424 |
|
| 2011 |
Sánchez-González Á, Melchor S, Dobado JA, Silvi B, Andrés J. N, P, and As ylides and aza- and arsa-Wittig reactions from topological analyses of electron density. The Journal of Physical Chemistry. A. 115: 8316-26. PMID 21736317 DOI: 10.1021/Jp204441P |
0.445 |
|
| 2010 |
Feixas F, Matito E, Duran M, Solà M, Silvi B. Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. Journal of Chemical Theory and Computation. 6: 2736-42. PMID 26616075 DOI: 10.1021/Ct1003548 |
0.343 |
|
| 2010 |
Ndassa IM, Silvi B, Volatron F. Understanding reaction mechanisms in organic chemistry from catastrophe theory: ozone addition on benzene. The Journal of Physical Chemistry. A. 114: 12900-6. PMID 21080619 DOI: 10.1021/Jp105874J |
0.405 |
|
| 2010 |
Brock DS, Casalis de Pury JJ, Mercier HP, Schrobilgen GJ, Silvi B. XeF(2) coordination to a halogen center; Raman spectra (n = 1, 2) and X-ray crystal structures (n = 2) of [BrOF(2)][AsF(6)].nXeF(2) and [XOF(2)][AsF(6)] (X = Cl, Br). Inorganic Chemistry. 49: 6673-89. PMID 20560611 DOI: 10.1021/Ic100712Y |
0.379 |
|
| 2010 |
de Courcy B, Pedersen LG, Parisel O, Gresh N, Silvi B, Pilmé J, Piquemal JP. Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks. Journal of Chemical Theory and Computation. 6: 1048-1063. PMID 20419068 DOI: 10.1021/Ct100089S |
0.784 |
|
| 2010 |
Phukan AK, Guha AK, Silvi B. Is delocalization a prerequisite for stability of ring systems? A case study of some inorganic rings. Dalton Transactions (Cambridge, England : 2003). 39: 4126-37. PMID 20390175 DOI: 10.1039/B920161K |
0.321 |
|
| 2009 |
Contreras-García J, Mori-Sánchez P, Silvi B, Recio JM. A Quantum Chemical Interpretation of Compressibility in Solids. Journal of Chemical Theory and Computation. 5: 2108-14. PMID 26613151 DOI: 10.1021/Ct900224W |
0.4 |
|
| 2009 |
Krebs E, Silvi B, Raybaud P. Topological Analysis of the Interactions between Organic Molecules and Co(Ni)MoS Catalytic Active Phases. Journal of Chemical Theory and Computation. 5: 580-93. PMID 26610224 DOI: 10.1021/Ct800344R |
0.394 |
|
| 2009 |
Contreras-García J, Martín-Pendás A, Silvi B, Recio JM. Bases for Understanding Polymerization under Pressure: The Practical Case of CO2. The Journal of Physical Chemistry. B. 113: 1068-73. PMID 19127987 DOI: 10.1021/Jp8069546 |
0.433 |
|
| 2009 |
Etters RD, Silvi B, Chandrasekharan V, Chergui M. Vibrational and rotational frequency shifts of dilute H2, D2, and HD impurities in solid Ar, Kr, and Xe under pressure International Journal of Quantum Chemistry. 28: 675-686. DOI: 10.1002/Qua.560280859 |
0.348 |
|
| 2008 |
Alikhani ME, Michelini Mdel C, Russo N, Silvi B. Topological analysis of the reaction of uranium ions (U+, U2+) with N2O in the gas phase. The Journal of Physical Chemistry. A. 112: 12966-74. PMID 18921990 DOI: 10.1021/Jp803269J |
0.748 |
|
| 2008 |
Polo V, Andres J, Berski S, Domingo LR, Silvi B. Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology. The Journal of Physical Chemistry. A. 112: 7128-36. PMID 18557601 DOI: 10.1021/Jp801429M |
0.387 |
|
| 2008 |
Ducéré JM, Lepetit C, Silvi B, Chauvin R. Quantifying the donor-acceptor properties of carbon monoxide and its carbo-mer using ELF analysis Organometallics. 27: 5263-5272. DOI: 10.1021/Om800578C |
0.359 |
|
| 2008 |
Contreras-García J, Pendás AM, Silvi B, Manuel Recio J. Useful applications of the electron localization function in high-pressure crystal chemistry Journal of Physics and Chemistry of Solids. 69: 2204-2207. DOI: 10.1016/J.Jpcs.2008.03.028 |
0.366 |
|
| 2008 |
Krebs E, Silvi B, Raybaud P. Mixed sites and promoter segregation: A DFT study of the manifestation of Le Chatelier's principle for the Co(Ni)MoS active phase in reaction conditions Catalysis Today. 130: 160-169. DOI: 10.1016/J.Cattod.2007.06.081 |
0.303 |
|
| 2008 |
Polo V, Gonzalez-Navarrete P, Silvi B, Andres J. An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions Theoretical Chemistry Accounts. 120: 341-349. DOI: 10.1007/S00214-008-0427-6 |
0.43 |
|
| 2008 |
Piquemal JP, Pilmé J, Parisel O, Gérard H, Fourré I, Bergés J, Gourlaouen C, De La Lande A, Van Severen MC, Silvi B. What can be learnt on biologically relevant systems from the topological analysis of the electron localization function? International Journal of Quantum Chemistry. 108: 1951-1969. DOI: 10.1002/Qua.21711 |
0.778 |
|
| 2007 |
Polo V, Andres J, Silvi B. New insights on the bridge carbon-carbon bond in propellanes: a theoretical study based on the analysis of the electron localization function. Journal of Computational Chemistry. 28: 857-64. PMID 17238174 DOI: 10.1002/Jcc.20615 |
0.398 |
|
| 2007 |
Fourré I, Gérard H, Silvi B. How the topological analysis of the electron localization function accounts for the inductive effect Journal of Molecular Structure: Theochem. 811: 69-76. DOI: 10.1016/J.Theochem.2007.01.024 |
0.359 |
|
| 2007 |
Fourré I, Silvi B. What can we learn from two-center three-electron bonding with the topological analysis of ELF? Heteroatom Chemistry. 18: 135-160. DOI: 10.1002/Hc.20325 |
0.459 |
|
| 2006 |
Berski S, Andrés J, Silvi B, Domingo LR. New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory. The Journal of Physical Chemistry. A. 110: 13939-47. PMID 17181354 DOI: 10.1021/Jp068071T |
0.376 |
|
| 2006 |
Matito E, Silvi B, Duran M, Solà M. Electron localization function at the correlated level. The Journal of Chemical Physics. 125: 24301. PMID 16848578 DOI: 10.1063/1.2210473 |
0.39 |
|
| 2005 |
Pilme J, Silvi B, Alikhani ME. Comparative study of the bonding in the first series of transition metal 1:1 complexes M-L (M = Sc, ..., Cu; L = CO, N(2), C(2)H(2), CN(-), NH(3), H(2)O, and F(-)). The Journal of Physical Chemistry. A. 109: 10028-37. PMID 16838921 DOI: 10.1021/Jp053170C |
0.788 |
|
| 2005 |
Poater J, Duran M, Solà M, Silvi B. Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches. Chemical Reviews. 105: 3911-47. PMID 16218571 DOI: 10.1021/Cr030085X |
0.353 |
|
| 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 |
0.45 |
|
| 2005 |
Michelini Mdel C, Russo N, Alikhani ME, Silvi B. Energetic and topological analyses of the oxidation reaction between Mo(n) (n = 1, 2) and N2O. Journal of Computational Chemistry. 26: 1284-93. PMID 15981256 DOI: 10.1002/Jcc.20269 |
0.74 |
|
| 2005 |
Andrés J, Berski S, Feliz M, Llusar R, Sensato F, Silvi B. The nature of the chemical bond in di- and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function Comptes Rendus Chimie. 8: 1400-1412. DOI: 10.1016/J.Crci.2004.12.014 |
0.447 |
|
| 2005 |
Alikhani ME, Fuster F, Silvi B. What can tell the topological analysis of ELF on hydrogen bonding? Structural Chemistry. 16: 203-210. DOI: 10.1007/S11224-005-4451-Z |
0.799 |
|
| 2005 |
Silvi B, Fourré I, Alikhani ME. The topological analysis of the electron localization function. A key for a position space representation of chemical bonds Monatshefte Fur Chemie. 136: 855-879. DOI: 10.1007/S00706-005-0297-8 |
0.757 |
|
| 2004 |
Polo V, Andres J, Castillo R, Berski S, Silvi B. Understanding the molecular mechanism of the 1,3-dipolar cycloaddition between fulminic acid and acetylene in terms of the electron localization function and catastrophe theory. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 5165-72. PMID 15372667 DOI: 10.1002/Chem.200400161 |
0.434 |
|
| 2004 |
Michelini Mdel C, Russo N, Alikhani ME, Silvi B. Energetic and topological analysis of the reaction of Mo and Mo2 with NH3, C2H2, and C2H4 molecules. Journal of Computational Chemistry. 25: 1647-55. PMID 15264258 DOI: 10.1002/Jcc.20087 |
0.74 |
|
| 2004 |
Gillespie RJ, Noury S, Pilmé J, Silvi B. An electron localization function study of the geometry of d(0) molecules of the period 4 metals Ca to Mn. Inorganic Chemistry. 43: 3248-56. PMID 15132634 DOI: 10.1021/Ic0354015 |
0.791 |
|
| 2004 |
Silvi B. How topological partitions of the electron distributions reveal delocalization Physical Chemistry Chemical Physics. 6: 256-260. DOI: 10.1039/B311272A |
0.313 |
|
| 2004 |
Esmaïl Alikhani M, Silvi B. A topological analysis of the proton transfer in the HF- and HCl-(OH) - interactions Journal of Molecular Structure. 706: 3-6. DOI: 10.1016/J.Molstruc.2004.02.052 |
0.325 |
|
| 2004 |
Gomes JRB, Illas F, Silvi B. Topological analysis of the metal-support interaction: The case of Pd atoms on oxide surfaces Chemical Physics Letters. 388: 132-138. DOI: 10.1016/J.Cplett.2004.02.088 |
0.318 |
|
| 2004 |
Yaremko AM, Ratajczak H, Baran J, Barnes AJ, Mozdor EV, Silvi B. Theory of profiles of hydrogen bond stretching vibrations: Fermi-Davydov resonances in hydrogen-bonded crystals Chemical Physics. 306: 57-70. DOI: 10.1016/J.Chemphys.2004.07.017 |
0.415 |
|
| 2003 |
Alikhani ME, Silvi B. Ab initio study of (H2O)1,2·HCl: Accurate energetic and frequency shift of HCl Physical Chemistry Chemical Physics. 5: 2494-2498. DOI: 10.1039/B301231J |
0.751 |
|
| 2003 |
Chevreau H, Martinsky C, Sevin A, Minot C, Silvi B. The nature of the chemical bonding in the D3h and C2v isomers of Fe3(CO)12 New Journal of Chemistry. 27: 1049-1053. DOI: 10.1039/B212162J |
0.382 |
|
| 2003 |
Michelini MdC, Sicilia E, Russo N, Alikhani ME, Silvi B. Topological analysis of the reaction of Mn+ (7S,5S) with H2O, NH3, and CH4 molecules Journal of Physical Chemistry A. 107: 4862-4868. DOI: 10.1021/Jp027344R |
0.746 |
|
| 2003 |
Pilme J, Silvi B, Alikhani ME. Structure and stability of M-CO, M = first-transition-row metal: An application of density functional theory and topological approaches Journal of Physical Chemistry A. 107: 4506-4514. DOI: 10.1021/Jp027203P |
0.792 |
|
| 2003 |
Lepetit C, Silvi B, Chauvin R. ELF analysis of out-of-plane aromaticity and in-plane homoaromaticity in carbon[N]annulenes and [N]pericyclynes Journal of Physical Chemistry A. 107: 464-473. DOI: 10.1021/Jp026521L |
0.325 |
|
| 2002 |
Noury S, Silvi B, Gillespie RJ. Chemical bonding in hypervalent molecules: is the octet rule relevant? Inorganic Chemistry. 41: 2164-72. PMID 11952370 DOI: 10.1021/Ic011003V |
0.405 |
|
| 2002 |
Mori-Sánchez P, Recio JM, Silvi B, Sousa C, Pendás AM, Luaña V, Illas F. Rigorous characterization of oxygen vacancies in ionic oxides Physical Review B - Condensed Matter and Materials Physics. 66: 751031-751036. DOI: 10.1103/Physrevb.66.075103 |
0.333 |
|
| 2002 |
Silvi B, Kryachko ES, Tishchenko O, Fuster F, Nguyen MT. Key properties of monohalogen substituted phenols: Interpretation in terms of the electron localization function Molecular Physics. 100: 1659-1675. DOI: 10.1080/00268970210123315 |
0.703 |
|
| 2002 |
Feliz M, Llusar R, Andrés J, Berski S, Silvi B. Topological analysis of the bonds in incomplete cuboidal [Mo3S4] clusters New Journal of Chemistry. 26: 844-850. DOI: 10.1039/B202907C |
0.423 |
|
| 2002 |
Fourré I, Silvi B, Sevin A, Chevreau H. Topological characterization of three-electron-bonded radical anions Journal of Physical Chemistry A. 106: 2561-2571. DOI: 10.1021/Jp013054J |
0.449 |
|
| 2002 |
Alikhani ME, Bouteiller Y, Silvi B. Are the modified hybrid functional predictions reliable for the PH3-HF hydrogen bonded system? Chemical Physics. 282: 159-160. DOI: 10.1016/S0301-0104(02)00597-9 |
0.735 |
|
| 2002 |
Silvi B. The synaptic order: A key concept to understand multicenter bonding Journal of Molecular Structure. 614: 3-10. DOI: 10.1016/S0022-2860(02)00231-4 |
0.426 |
|
| 2002 |
Silvi B. Chemical Bonding and Molecular Geometry: from Lewis to Electron Densities Journal of Molecular Structure. 610: 277. DOI: 10.1016/S0022-2860(02)00050-9 |
0.301 |
|
| 2001 |
Berski S, Latajka Z, Silvi B, Lundell J. Electron localization function studies of the nature of binding in neutral rare-gas containing hydrides: HKrCN, HKrNC, HXeCN, HXeNC, HXeOH, and HXeSH Journal of Chemical Physics. 114: 4349-4358. DOI: 10.1063/1.1347372 |
0.404 |
|
| 2001 |
Chevreau H, De Moreira IPR, Silvi B, Illas F. Charge density analysis of triplet and broken symmetry states relevant to magnetic coupling in systems with localized spin moments Journal of Physical Chemistry A. 105: 3570-3577. DOI: 10.1021/Jp002453W |
0.351 |
|
| 2001 |
Calatayud M, Silvi B, Andrés J, Beltrán A. A theoretical study on the structure, energetics and bonding of VOx + and VOx ( x =1-4) systems Chemical Physics Letters. 333: 493-503. DOI: 10.1016/S0009-2614(00)01287-2 |
0.401 |
|
| 2001 |
Calatayud M, Andrés J, Beltrán A, Silvi B. The hierarchy of localization basins: A tool for the understanding of chemical bonding exemplified by the analysis of the VOx and VO+ x (x = 1-4) systems Theoretical Chemistry Accounts. 105: 299-308. DOI: 10.1007/S002140000241 |
0.384 |
|
| 2001 |
Chevreau H, Fuster F, Silvi B. Chemical bond : Myth or reality ? Topological methods of bond description | La liaison chimique : Mythe ou réalité ? Les méthodes topologiques de description de la liaison Actualite Chimique. 15-22. |
0.675 |
|
| 2000 |
Silvi B, Gatti C. Direct space representation of the metallic bond Journal of Physical Chemistry A. 104: 947-953. DOI: 10.1021/Jp992784C |
0.368 |
|
| 2000 |
Fuster F, Sevin A, Silvi B. Topological Analysis of the Electron Localization Function (ELF) Applied to the Electrophilic Aromatic Substitution Journal of Physical Chemistry A. 104: 852-858. DOI: 10.1021/Jp992783K |
0.691 |
|
| 2000 |
Fuster F, Silvi B. Determination of protonation sites in bases from topological rules Chemical Physics. 252: 279-287. DOI: 10.1016/S0301-0104(99)00320-1 |
0.718 |
|
| 2000 |
Fuster F, Silvi B, Berski S, Latajka Z. Topological aspects of protonation and hydrogen bonding: The dihydrogen bond case Journal of Molecular Structure. 555: 75-84. DOI: 10.1016/S0022-2860(00)00589-5 |
0.687 |
|
| 2000 |
Fuster F, Silvi B. Does the topological approach characterize the hydrogen bond? Theoretical Chemistry Accounts. 104: 13-21. DOI: 10.1007/S002149900100 |
0.726 |
|
| 2000 |
Fuster F, Sevin A, Silvi B. Determination of Substitutional Sites in Heterocycles from the Topological Analysis of the Electron Localization Function (ELF) Journal of Computational Chemistry. 21: 509-514. DOI: 10.1002/(Sici)1096-987X(200005)21:7<509::Aid-Jcc1>3.0.Co;2-Y |
0.677 |
|
| 2000 |
Bergés J, Fuster F, Jacquot JP, Silvi B, Houée-Levin C. Influence of protonation on the stability of disulfide radicals Nukleonika. 45: 23-29. |
0.625 |
|
| 1999 |
Joubert L, Picard G, Silvi B, Fuster F. Topological analysis of the electron localization function: a help for understanding the complex structure of cryolitic melts Journal of the Electrochemical Society. 146: 2180-2183. DOI: 10.1149/1.1391910 |
0.715 |
|
| 1999 |
Krokidis X, Vuilleumier R, Borgis D, Silvi B. A topological analysis of the proton transfer in H5O2 + Molecular Physics. 96: 265-273. DOI: 10.1080/00268979909482959 |
0.437 |
|
| 1999 |
Silvi B, Wieczorek R, Latajka Z, Alikhani ME, Dkhissi A, Bouteiller Y. Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes Journal of Chemical Physics. 111: 6671-6678. DOI: 10.1063/1.480038 |
0.767 |
|
| 1999 |
Berski S, Silvi B, Latajka Z, Leszczyński J. Bonding in hypohalous acids HOX (X=F, CI, Br, and I) from the topological analysis of the electron localization function Journal of Chemical Physics. 111: 2542-2555. DOI: 10.1063/1.479532 |
0.417 |
|
| 1999 |
and AB, Andrés J, and SN, Silvi B. Structure and Bonding of Chlorine Oxides and Peroxides: ClOx, ClOx- (x = 1−4), and Cl2Ox (x = 1−8) Journal of Physical Chemistry A. 103: 3078-3088. DOI: 10.1021/Jp983999+ |
0.388 |
|
| 1999 |
Joubert L, Picard G, Silvi B, Fuster F. Electron localization function view of bonding in selected aluminum fluoride molecules Journal of Molecular Structure: Theochem. 463: 75-80. DOI: 10.1016/S0166-1280(98)00395-9 |
0.742 |
|
| 1999 |
Noury S, Krokidis X, Fuster F, Silvi B. Computational tools for the electron localization function topological analysis Computers and Chemistry. 23: 597-604. DOI: 10.1016/S0097-8485(99)00039-X |
0.674 |
|
| 1999 |
Yaremko AM, Ostrovskii DI, Ratajczak H, Silvi B. Strong anharmonic effects and generation of anomalously broad bands of high frequency vibrations of molecular type crystals Journal of Molecular Structure. 482: 665-673. DOI: 10.1016/S0022-2860(98)00689-9 |
0.309 |
|
| 1999 |
Llusar R, Beltrán A, Andrés J, Noury S, Silvi B. Topological analysis of electron density in depleted homopolar chemical bonds Journal of Computational Chemistry. 20: 1517-1526. DOI: 10.1002/(Sici)1096-987X(19991115)20:14<1517::Aid-Jcc4>3.0.Co;2-# |
0.45 |
|
| 1999 |
Fourré I, Silvi B, Chaquin P, Sevin A. Electron localization function comparative study of ground state, triplet state, radical anion, and cation in model carbonyl and imine compounds Journal of Computational Chemistry. 20: 897-910. DOI: 10.1002/(Sici)1096-987X(19990715)20:9<897::Aid-Jcc1>3.0.Co;2-4 |
0.421 |
|
| 1998 |
Bouteiller Y, Desfrançois C, Schermann JP, Latajka Z, Silvi B. Calculation of electronic affinity and vertical detachment energy of the water dimer complex using the density functional theory Journal of Chemical Physics. 108: 7967-7972. DOI: 10.1063/1.476232 |
0.403 |
|
| 1998 |
Krokidis X, Silvi B, Dezarnaud-Dandine C, Sevin A. Topological study, using a coupled ELF and catastrophe theory technique, of electron transfer in the Li + Cl2 system New Journal of Chemistry. 22: 1341-1350. DOI: 10.1039/A801838C |
0.363 |
|
| 1998 |
Le Sech C, Silvi B. Study of positronium hydride with a simple wavefunction: Application to the Stark effect of PsH Chemical Physics. 236: 77-85. DOI: 10.1016/S0301-0104(98)00210-9 |
0.312 |
|
| 1998 |
Noury S, Colonna F, Savin A, Silvi B. Analysis of the delocalization in the topological theory of chemical bond Journal of Molecular Structure. 450: 59-68. DOI: 10.1016/S0022-2860(98)00413-X |
0.417 |
|
| 1998 |
Krokidis X, Silvi B, Alikhani ME. Topological characterization of the isomerization mechanisms in XNO (X=H, Cl) Chemical Physics Letters. 292: 35-45. DOI: 10.1016/S0009-2614(98)00650-2 |
0.758 |
|
| 1998 |
Alikhani ME, Silvi B. DFT-predicted structural, vibrational, and bonding properties of XSiO and X2SiO (X = F, Cl, or Br) molecules Journal of Computational Chemistry. 19: 1205-1214. DOI: 10.1002/(Sici)1096-987X(199808)19:11<1205::Aid-Jcc1>3.0.Co;2-O |
0.74 |
|
| 1997 |
Krokidis X, Noury S, Silvi B. Characterization of elementary chemical processes by catastrophe theory Journal of Physical Chemistry A. 101: 7277-7282. DOI: 10.1021/Jp9711508 |
0.433 |
|
| 1997 |
Silvi B, Beltrán A, Andrés J. Periodic Hartree-Fock calculation of the A(1g) (T(z)) and E(g) (T(x), T(y)) phonon modes in ice VIII Journal of Molecular Structure. 436: 443-449. DOI: 10.1016/S0022-2860(97)00240-8 |
0.318 |
|
| 1996 |
Savin A, Silvi B, Colonna F. Topological analysis of the electron localization function applied to delocalized bonds Canadian Journal of Chemistry. 74: 1088-1096. DOI: 10.1139/V96-122 |
0.419 |
|
| 1996 |
Alikhani ME, Bouteiller Y, Silvi B. Bonding, electronic, and vibrational analysis of the Al-C2H4 complex using density functional theory and topological method (ELF) Journal of Physical Chemistry. 100: 16092-16097. |
0.739 |
|
| 1995 |
Gatti C, Silvi B, Colonna F. Dipole moment of the water molecule in the condensed phase: a periodic Hartree-Fock estimate Chemical Physics Letters. 247: 135-141. DOI: 10.1016/0009-2614(95)01190-0 |
0.334 |
|
| 1994 |
Jolly LH, Silvi B, D'Arco P. Periodic Hartree-Fock study of minerals: hexacoordinated SiO2 and GeO2 polymorphs European Journal of Mineralogy. 6: 7-16. DOI: 10.1127/Ejm/6/1/0007 |
0.718 |
|
| 1994 |
Silvi B, Savin A. Classification of chemical bonds based on topological analysis of electron localization functions Nature. 371: 683-686. DOI: 10.1038/371683A0 |
0.449 |
|
| 1994 |
Silvi B. Correlation of frequency shifts with other properties in ice: a periodic Hartree-Fock study Journal of Molecular Structure. 325: 77-84. DOI: 10.1016/0022-2860(94)80021-9 |
0.384 |
|
| 1993 |
D'Arco P, Caus M, Roetti C, Silvi B. Periodic Hartree-Fock study of a weakly bonded layer structure: Brucite Mg(OH)2. Physical Review. B, Condensed Matter. 47: 3522-3529. PMID 10006451 DOI: 10.1103/Physrevb.47.3522 |
0.691 |
|
| 1993 |
Fahmi A, Minot C, Silvi B, Causá M. Theoretical analysis of the structures of titanium dioxide crystals. Physical Review. B, Condensed Matter. 47: 11717-11724. PMID 10005339 DOI: 10.1103/Physrevb.47.11717 |
0.303 |
|
| 1993 |
Silvi B, Latajka Z, Ratajczak H. Pseudopotential periodic hartree-fock investigation of potassium dihydrogen phosphate Ferroelectrics. 150: 303-311. DOI: 10.1080/00150199308211448 |
0.347 |
|
| 1993 |
Jolly L, Silvi B, d'Arco P. Periodic Hartree-Fock investigation of the stishovite CaCI2-like phase transition of silica Journal De Chimie Physique. 90: 1887-1895. DOI: 10.1051/Jcp/1993901887 |
0.587 |
|
| 1993 |
Silvi B, Bouaziz A, D'Arco P. Pseudopotential periodic Hartree-Fock study of Mg2SiO4 polymorphs: Olivine, modified spinel and spinel Physics and Chemistry of Minerals. 20: 333-340. DOI: 10.1007/Bf00215104 |
0.674 |
|
| 1992 |
Silvi B, Allavena M, Hannachi Y, D'Arco P. Pseudopotential Periodic Hartree-Fock Study of the Cristobalite Phases of Silica and Germanium Dioxide Journal of the American Ceramic Society. 75: 1239-1246. DOI: 10.1111/J.1151-2916.1992.Tb05563.X |
0.672 |
|
| 1992 |
Hannachi Y, Silvi B, Bouteiller Y. Ab initio study of the structure, cooperativity, and vibrational properties of the H2O: (HF)2 hydrogen bonded complex The Journal of Chemical Physics. 97: 1911-1918. DOI: 10.1063/1.463127 |
0.425 |
|
| 1992 |
Silvi B, Jolly LH, D'Arco P. Pseudopotential periodic Hartree-Fock study of the cristobalite to stishovite phase transition Journal of Molecular Structure: Theochem. 260: 1-9. DOI: 10.1016/0166-1280(92)87031-T |
0.735 |
|
| 1992 |
D'Arco P, Jolly LH, Silvi B. Periodic Hartree-Fock study of B1 ⇌ B2 reactions: phase transition in CaO Physics of the Earth and Planetary Interiors. 72: 286-298. DOI: 10.1016/0031-9201(92)90208-D |
0.701 |
|
| 1992 |
Silvi B, Chandrasekharan V, Alikhani ME, Etters RD. Modelling light diatomics trapped in rare gas matrices: H2, HD and D2 in Ar, Kr and Xe Journal of Mathematical Chemistry. 10: 275-302. DOI: 10.1007/Bf01169178 |
0.767 |
|
| 1991 |
Hannachi Y, Silvi B, Bouteiller Y. Structure and vibrational properties of water hydrogen halide complexes The Journal of Chemical Physics. 94: 2915-2922. DOI: 10.1063/1.459813 |
0.458 |
|
| 1991 |
Silvi B, D'arco P, Causà M. Ionicity in silica Nature. 353: 394-395. DOI: 10.1038/353394C0 |
0.555 |
|
| 1991 |
D'Arco P, Silvi B, Roetti C, Orlando R. Comparative study of spinel compounds: a pseudopotential periodic Hartree-Fock calculation of Mg2SiO4, Mg2GeO4, Al2MgO4, and Ga2MgO4 Journal of Geophysical Research. 96: 6107-6112. DOI: 10.1029/90Jb02725 |
0.663 |
|
| 1991 |
Hannachi Y, Silvi B, Perchard JP, Bouteiller Y. Ab initio study of the infrared photoconversion in the water-hydrogen iodide system Chemical Physics. 154: 23-32. DOI: 10.1016/0301-0104(91)89039-D |
0.716 |
|
| 1991 |
Silvi B. Application of quantum chemistry to geochemistry and geophysics Journal of Molecular Structure: Theochem. 226: 129-145. DOI: 10.1016/0166-1280(91)80010-6 |
0.329 |
|
| 1991 |
Silvi B, Fourati N, Nada R, Catlow CRA. Pseudopotential periodic hartree-fock study of rutile TiO2 Journal of Physics and Chemistry of Solids. 52: 1005-1009. DOI: 10.1016/0022-3697(91)90029-Y |
0.363 |
|
| 1991 |
Silvi B, D'Arco P, Saunders VR, Dovesi R. Periodic Hartree-Fock study of minerals: Tetracoordinated silica polymorphs Physics and Chemistry of Minerals. 17: 674-680. DOI: 10.1007/BF00202237 |
0.528 |
|
| 1990 |
Alikhani ME, Manceron L, Perchard JP, Silvi B. Raman matrix isolation spectroscopy of hydrogen trapped in rare gases: from monomer to high aggregation states Journal of Molecular Structure. 222: 185-199. DOI: 10.1016/0022-2860(90)80015-C |
0.787 |
|
| 1990 |
Silvi B, D'Arco P, Causà M. Periodic pseudopotential Hartree-Fock study of α-quartz structure SiO2 and GeO2 The Journal of Chemical Physics. 93: 7225-7229. |
0.544 |
|
| 1989 |
Silvi B, Causà M, Dovesi R, Roetti C. Non-empirical pseudopotentials in the HF-LCAO approach to crystalline solids: Comparison to all-electron results Molecular Physics. 67: 891-901. DOI: 10.1080/00268978900101521 |
0.374 |
|
| 1989 |
Alikhani ME, Silvi B, Perchard JP, Chandrasekharan V. Reinvestigation of the Raman spectra of dihydrogen trapped in rare gas solids. I. H2, HD, and D2 monomeric species The Journal of Chemical Physics. 90: 5221-5231. DOI: 10.1063/1.456475 |
0.764 |
|
| 1989 |
Hannachi Y, Silvi B. Structure and bonding of hydrogen halide complexes: An ab initio calculation of the 1:1 species Journal of Molecular Structure: Theochem. 200: 483-496. DOI: 10.1016/0166-1280(89)85073-0 |
0.452 |
|
| 1988 |
Nizam M, Bouteiller Y, Silvi B, Pisani C, Causa M, Dovesi R. A theoretical investigation of the electronic structure and some thermodynamic properties of β-pbf2 Journal of Physics C: Solid State Physics. 21: 5351-5359. DOI: 10.1088/0022-3719/21/31/006 |
0.373 |
|
| 1988 |
Bouteiller Y, Mijoule C, Nizam M, Barthelat JC, Daudey JP, Pelissier M, Silvi B. Extended gaussian-type valence basis sets for calculations involving non-empirical core pseudopotentials Molecular Physics. 65: 295-312. DOI: 10.1080/00268978800101041 |
0.323 |
|
| 1988 |
Ayed O, Manceron L, Silvi B. Reactivity of sodium and potassium with carbon monoxide in solid argon: an infrared and ab initio study The Journal of Physical Chemistry. 92: 37-45. DOI: 10.1021/J100312A012 |
0.311 |
|
| 1988 |
Silvi B, Manceron L, Ayed O, Person WB. Carbon monoxide activation by alkali atoms: IR and ab initio results Journal of Molecular Structure: Theochem. 181: 325-333. DOI: 10.1016/0166-1280(88)80499-8 |
0.368 |
|
| 1988 |
Silvi B, Dovesi R. Periodic Hartree-Fock calculations involving core pseudopotentials Journal of Molecular Structure: Theochem. 170: 19-26. DOI: 10.1016/0166-1280(88)80044-7 |
0.364 |
|
| 1988 |
Bouteiller Y, Mijoule C, Nizam M, Barthelat JC, Daudey JP, Pelissier M, Silvi B. Extended gaussian-type valence basis sets for calculations involving non-empirical core pseudopotentials I. PS-31G basis for Li to Ca and Ga to Kr atoms Molecular Physics. 65: 295-312. DOI: 10.1002/Qua.560420312 |
0.346 |
|
| 1987 |
Le Duff Y, Ouillon R, Chandrasekharan V, Silvi B. Low temperature raman spectrum of xenon diatoms Molecular Physics. 62: 1065-1077. DOI: 10.1080/00268978700102781 |
0.603 |
|
| 1987 |
Chandrasekharan V, Chergui M, Silvi B, Etters RD. Calculation of the spectral transition frequencies of matrix-isolated hydrogen, deuterium, and hydrogen deuteride impurities in solid krypton and xenon under pressure The Journal of Physical Chemistry. 91: 1623-1628. DOI: 10.1021/J100290A066 |
0.625 |
|
| 1987 |
Silvi B, Bernard E. On the determination of atom-atom potentials in silicates from quantum chemical calculations Chemical Geology. 62: 125-130. DOI: 10.1016/0009-2541(87)90063-5 |
0.36 |
|
| 1987 |
Chandrasekharan V, Chergui M, Silvi B, Etters RD. Calculation of the spectral transition frequencies of matrix-isolated H2, D2, and HD impurities in solid Kr and Xe under pressure Journal of Physical Chemistry. 91: 1623-1628. |
0.579 |
|
| 1986 |
Silvi B, Chandrasekharan V, Chergui M, Etters RD. Frequency shifts of vibrational and rotational states of dilute H2, D2, and HD impurities in solid Ar under pressure. Physical Review. B, Condensed Matter. 33: 2749-2756. PMID 9938615 DOI: 10.1103/Physrevb.33.2749 |
0.63 |
|
| 1986 |
Dovesi R, Pisani C, Roetti C, Silvi B. The electronic structure of α-quartz: A periodic Hartree-Fock calculation The Journal of Chemical Physics. 86: 6967-6971. DOI: 10.1063/1.452344 |
0.405 |
|
| 1986 |
Ángyána JG, Silvi B. Electrostatic interactions in three-dimensional solids. Self-consistent Madelung potential (SCMP) approach The Journal of Chemical Physics. 86: 6957-6966. DOI: 10.1063/1.452343 |
0.316 |
|
| 1986 |
Silvi B, Ayed O, Person WB. Interaction between lithium and carbon monoxide. 2. A quantum chemical study of the low stoichiometry complexes Journal of the American Chemical Society. 108: 8148-8153. DOI: 10.1021/Ja00286A005 |
0.334 |
|
| 1986 |
Silvi B, Allavena M. Properties of monomers in dimers, an analysis of dimerization effect: Ab initio calculations on HClN2 and HClCO2 complexes Journal of Molecular Structure: Theochem. 135: 225-233. DOI: 10.1016/0166-1280(86)80060-4 |
0.363 |
|
| 1985 |
Chandrasekharan V, Chergui M, Silvi B, Etters RD. Calculated frequency shifts of matrix isolated H2 in solid argon Physica B+C. 131: 267-272. DOI: 10.1016/0378-4363(85)90159-7 |
0.597 |
|
| 1984 |
Silvi B, Fourati N. Coupled hartree-fock method for the calculation of cauchy moments for atomic and molecular dynamic polarizabilities Molecular Physics. 52: 415-430. DOI: 10.1080/00268978400101301 |
0.371 |
|
| 1984 |
Fourati N, Silvi B, Perchard JP. The carbon dioxide-hydrogen chloride complexes. A matrix isolation study and an ab initio calculation on the 1-1 species The Journal of Chemical Physics. 81: 4737-4745. DOI: 10.1063/1.447523 |
0.739 |
|
| 1984 |
Chandrasekharan V, Chergui M, Silvi B, Etters RD. CALCULATED FREQUENCY SHIFTS OF MATRIX ISOLATED H//2 IN SOLID ARGON. Physica B: Physics of Condensed Matter & C: Atomic, Molecular and Plasma Physics, Optics. 131: 267-272. |
0.572 |
|
| 1983 |
Silvi B, Chandrasekharan V. Depression coefficients for atoms in different states Molecular Physics. 48: 1053-1066. DOI: 10.1080/00268978300100741 |
0.528 |
|
| 1983 |
Perchard JP, Cipriani J, Silvi B, Maillard D. Why are perturbations of HCl by N2 and CO so different?. Part II. Matrix isolation experiments Journal of Molecular Structure. 100: 317-339. DOI: 10.1016/0022-2860(83)90099-6 |
0.719 |
|
| 1982 |
Allavena M, Silvi B, Cipriani J. The in-equivalence of the HCl molecules in (HCl)2: An SCF ab initio calculation The Journal of Chemical Physics. 76: 4573-4577. DOI: 10.1063/1.443535 |
0.37 |
|
| 1982 |
ALLAVENA M, SILVI B, CIPRIANI J. ChemInform Abstract: THE NONEQUIVALENCE OF THE HYDROGEN CHLORIDE MOLECULES IN DIMERIC HYDROGEN CHLORIDE: AN SCF AB INITIO CALCULATION Chemischer Informationsdienst. 13. DOI: 10.1002/Chin.198233004 |
0.399 |
|
| 1980 |
Maillard D, Silvi B. Convergency of some properties of electrostatically interacting molecules from accurate CI multipole function calculations Molecular Physics. 40: 933-947. DOI: 10.1080/00268978000102001 |
0.305 |
|
| 1978 |
Schriver A, Maillard D, Silvi B. On the behaviour of the HCl molecules in the dimer Chemical Physics Letters. 54: 514-518. DOI: 10.1016/0009-2614(78)85274-9 |
0.352 |
|
| 1978 |
Maillard D, Perchard JP, Schriver A, Silvi B, Girardet C. Discussion of the Change with Intermolecular Distance of the HX Dipole Moment Derivative in HX Aggregates from IR Intensities and Spectral Shifts, Comparison with MINDO/3 Semi-Empirical Calculations Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 82: 60-60. DOI: 10.1002/bbpc.19780820137 |
0.704 |
|
| 1977 |
Schriver A, Silvi B, Maillard D, Perchard JP. Structure of water-hydrochloric acid complexes in argon and nitrogen matrices from infrared spectra Journal of Physical Chemistry. 81: 2095-2102. DOI: 10.1021/J100537A011 |
0.708 |
|
| 1973 |
Silvi B, Froment F, Corset J, Perchard JP. Conformational study of allyl fluoride, allyl alcohol and allyl amine through the matrix-isolation technique Chemical Physics Letters. 18: 561-562. DOI: 10.1016/0009-2614(73)80464-6 |
0.7 |
|
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