| Year |
Citation |
Score |
| 2020 |
Vincent TM, Estreicher SK, Weber J, Kolkovsky V, Yarykin N. The Cu photoluminescence defect and the early stages of Cu precipitation in Si Journal of Applied Physics. 127: 85704. DOI: 10.1063/1.5140456 |
0.322 |
|
| 2020 |
Stübner R, Kolkovsky V, Weber J, Abrosimov NV, Stanley CM, Backlund DJ, Estreicher S. Identification of the donor and acceptor states of the bond-centered hydrogen–carbon pair in Si and diluted SiGe alloys Journal of Applied Physics. 127: 45701. DOI: 10.1063/1.5135757 |
0.374 |
|
| 2019 |
Yarykin N, Shuman VB, Portsel LM, Lodygin AN, Astrov YA, Abrosimov NV, Weber J. DLTS Investigation of the Energy Spectrum of Si:Mg Crystals Semiconductors. 53: 789-794. DOI: 10.1134/S1063782619060290 |
0.301 |
|
| 2016 |
Stübner R, Scheffler L, Kolkovsky V, Weber J. Single and double acceptor-levels of a carbon-hydrogen defect in n-type silicon Journal of Applied Physics. 119: 205709. DOI: 10.1063/1.4952702 |
0.306 |
|
| 2015 |
Lavrov EV, Herklotz F, Weber J. Fano resonances in photoconductivity spectra of hydrogen donors in ZnO and rutile Semiconductor Science and Technology. 30. DOI: 10.1088/0268-1242/30/2/024004 |
0.311 |
|
| 2015 |
Scheffler L, Kolkovsky V, Weber J. Identification of titanium-hydrogen complexes with up to four hydrogen atoms in silicon Journal of Applied Physics. 117. DOI: 10.1063/1.4913524 |
0.321 |
|
| 2014 |
Scheffler L, Kolkovsky V, Weber J. Electrical levels in nickel doped silicon Journal of Applied Physics. 116: 173704. DOI: 10.1063/1.4901003 |
0.304 |
|
| 2014 |
Kolkovsky V, Scheffler L, Weber J. Transition metals (Ti and Co) in silicon and their complexes with hydrogen: A Laplace DLTS study Physica B-Condensed Matter. 439: 24-28. DOI: 10.1016/J.Physb.2013.11.005 |
0.306 |
|
| 2013 |
Feklisova OV, Yarykin NA, Weber J. Annealing kinetics of boron-containing centers in electron-irradiated silicon Semiconductors. 47: 228-231. DOI: 10.1134/S1063782613020085 |
0.31 |
|
| 2012 |
Koch SG, Lavrov EV, Weber J. Photoconductive detection of tetrahedrally coordinated hydrogen in ZnO. Physical Review Letters. 108: 165501. PMID 22680732 DOI: 10.1103/Physrevlett.108.165501 |
0.311 |
|
| 2012 |
Kolkovsky V, Klemm S, Weber J. Dissociation energies of P? and Sb?hydrogen-related complexes in n-type Ge Semiconductor Science and Technology. 27: 125005. DOI: 10.1088/0268-1242/27/12/125005 |
0.307 |
|
| 2012 |
Bastin D, Lavrov EV, Weber J. Identification of a metastable state of the VZnH2 defect in ZnO Physica B-Condensed Matter. 407: 2919-2922. DOI: 10.1016/J.Physb.2011.09.049 |
0.31 |
|
| 2009 |
Lavrov EV, Herklotz F, Weber J. Identification of hydrogen molecules in ZnO. Physical Review Letters. 102: 185502. PMID 19518886 DOI: 10.1103/Physrevlett.102.185502 |
0.313 |
|
| 2009 |
Herklotz F, Lavrov EV, Weber J. Photoluminescence study of hydrogen donors in ZnO Physica B-Condensed Matter. 404: 4349-4353. DOI: 10.1016/J.Physb.2009.09.031 |
0.311 |
|
| 2009 |
Kolkovsky V, Dobaczewski L, Nielsen KB, Kolkovsky V, Larsen AN, Weber J. Donor level of interstitial hydrogen in semiconductors: Deep level transient spectroscopy Physica B-Condensed Matter. 404: 5080-5084. DOI: 10.1016/J.Physb.2009.08.228 |
0.344 |
|
| 2009 |
Bollmann J, Endler R, Dung VT, Weber J. Hydrogen ion drift in Sb-doped Ge Schottky diodes Physica B-Condensed Matter. 404: 5099-5101. DOI: 10.1016/J.Physb.2009.08.221 |
0.302 |
|
| 2008 |
Lavrov EV, Weber J, Börrnert F. Copper dihydrogen complex in ZnO Physical Review B. 77: 155209. DOI: 10.1103/Physrevb.77.155209 |
0.316 |
|
| 2006 |
Corminboeuf C, Tran F, Weber J. The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites Journal of Molecular Structure: Theochem. 762: 1-7. DOI: 10.1016/J.Theochem.2005.07.036 |
0.56 |
|
| 2006 |
Lavrov EV, Börrnert F, Weber J. On the nature of hydrogen-related shallow donors in ZnO Physica B-Condensed Matter. 376: 694-698. DOI: 10.1016/J.Physb.2005.12.174 |
0.319 |
|
| 2005 |
Bas D, Bürgi T, Lacour J, Vachon J, Weber J. Vibrational and electronic circular dichroism of delta-TRISPHAT [tris(tetrachlorobenzenediolato)phosphate(V)] anion. Chirality. 17: S143-8. PMID 15806572 DOI: 10.1002/Chir.20131 |
0.343 |
|
| 2005 |
Hiller M, Lavrov EV, Weber J, Hourahine B, Jones R, Briddon PR. Interstitial H2 in germanium by Raman scattering and ab initio calculations Physical Review B. 72: 153201. DOI: 10.1103/Physrevb.72.153201 |
0.319 |
|
| 2004 |
Alezra V, Bernardinelli G, Corminboeuf C, Frey U, Kündig EP, Merbach AE, Saudan CM, Viton F, Weber J. [CpRu((R)-Binop-F)(H2O)][SbF6], a new fluxional chiral Lewis acid catalyst: synthesis, dynamic nmr, asymmetric catalysis, and theoretical studies. Journal of the American Chemical Society. 126: 4843-53. PMID 15080688 DOI: 10.1021/Ja0374123 |
0.522 |
|
| 2004 |
De Vito D, Weber J, Merbach AE. Calculated volume and energy profiles for water exchange on t2g6 rhodium(III) and iridium(III) hexaaquaions: conclusive evidence for an Ia mechanism. Inorganic Chemistry. 43: 858-64. PMID 14753805 DOI: 10.1021/Ic035096N |
0.334 |
|
| 2004 |
Corminboeuf C, Heine T, Seifert G, Von Ragué Schleyer P, Weber J. Induced magnetic fields in aromatic [n]-annulenes - Interpretation of NICS tensor components Physical Chemistry Chemical Physics. 6: 273-276. DOI: 10.1039/B313383B |
0.615 |
|
| 2003 |
Senegas JM, Bernardinelli G, Imbert D, Bünzli JC, Morgantini PY, Weber J, Piguet C. Connecting terminal carboxylate groups in nine-coordinate lanthanide podates: consequences on the thermodynamic, structural, electronic, and photophysical properties. Inorganic Chemistry. 42: 4680-95. PMID 12870960 DOI: 10.1021/Ic034231T |
0.341 |
|
| 2003 |
Corminboeuf C, Heine T, Weber J. The change of aromaticity along a Diels-Alder reaction path. Organic Letters. 5: 1127-30. PMID 12659590 DOI: 10.1021/Ol034203E |
0.623 |
|
| 2003 |
Bas D, Morgantini P, Weber J, Wesolowski TA. Density Functional Study of a Helical Organic Cation Chimia International Journal For Chemistry. 57: 173-174. DOI: 10.2533/000942903777679460 |
0.36 |
|
| 2003 |
Renold S, Heine T, Weber J, Meier PF. Nuclear magnetic resonance chemical shifts and paramagnetic field modifications in La2CuO4 Physical Review B. 67: 24501. DOI: 10.1103/Physrevb.67.024501 |
0.488 |
|
| 2003 |
Seuret P, Weber J, Wesolowski TA. Density functional theory study of homologous organometallic molecules of the [RhXL2]2 (X = Cl, Br, or I; L = CO, PH3, or PF3) type Molecular Physics. 101: 2537-2543. DOI: 10.1080/0026897031000112497 |
0.332 |
|
| 2003 |
Ouali N, Rivera J, Morgantini P, Weber J, Piguet C. The solution structure of homotrimetallic lanthanide helicates investigated with novel model-free multi-centre paramagnetic NMR methods Dalton Transactions. 1251-1263. DOI: 10.1039/B212352E |
0.313 |
|
| 2003 |
Corminboeuf C, Heine T, Weber J. Evaluation of aromaticity: A new dissected NICS model based on canonical orbitals Physical Chemistry Chemical Physics. 5: 246-251. DOI: 10.1039/B209674A |
0.618 |
|
| 2003 |
Corminboeuf C, Carnal F, Weber J, Chovelon J, Chermette H. Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies Journal of Physical Chemistry A. 107: 10032-10038. DOI: 10.1021/Jp035776B |
0.537 |
|
| 2003 |
Heine T, Ragué Schleyer PV, Corminboeuf C, Seifert G, Reviakine R, Weber J. Analysis of aromatic delocalization: Individual molecular orbital contributions to nucleus-independent chemical shifts Journal of Physical Chemistry A. 107: 6470-6475. DOI: 10.1021/Jp035163Z |
0.646 |
|
| 2002 |
Ouali N, Bocquet B, Rigault S, Morgantini PY, Weber J, Piguet C. Analysis of paramagnetic NMR spectra of triple-helical lanthanide complexes with 2,6-dipicolinic acid revisited: a new assignment of structural changes and crystal-field effects 25 years later. Inorganic Chemistry. 41: 1436-45. PMID 11896712 DOI: 10.1021/Ic010801I |
0.313 |
|
| 2002 |
Boulet P, Chermette H, Weber J. Photochemistry of the CpNiNO complex. A theoretical study using density functional theory. Inorganic Chemistry. 40: 7032-9. PMID 11754287 DOI: 10.1021/Ic010489C |
0.314 |
|
| 2002 |
Knack S, Weber J, Lemke H, Riemann H. Copper-hydrogen complexes in silicon Physical Review B. 65. DOI: 10.1103/Physrevb.65.165203 |
0.31 |
|
| 2002 |
Wesolowski TA, Morgantini P, Weber J. Intermolecular interaction energies from the total energy bifunctional: A case study of carbazole complexes The Journal of Chemical Physics. 116: 6411-6421. DOI: 10.1063/1.1462613 |
0.349 |
|
| 2002 |
Seuret P, Cicoira F, Ohta T, Doppelt P, Hoffmann P, Weber J, Wesolowski TA. An experimental and theoretical study of [RhCl(PF3)2]2 fragmentation Physical Chemistry Chemical Physics. 5: 268-274. DOI: 10.1039/B206731E |
0.365 |
|
| 2002 |
Trave A, Selloni A, Goursot A, Tichit D, Weber J. First principles study of the structure and chemistry of Mg-based hydrotalcite-like anionic clays Journal of Physical Chemistry B. 106: 12291-12296. DOI: 10.1021/Jp026339K |
0.342 |
|
| 2002 |
Boulet P, Baiker A, Chermette H, Gilardoni F, Volta J, Weber J. Oxidation of Methanol to Formaldehyde Catalyzed by V2O5. A Density Functional Theory Study The Journal of Physical Chemistry B. 106: 9659-9667. DOI: 10.1021/Jp021080R |
0.314 |
|
| 2002 |
Tran F, Weber J, Weso?owski TA, Cheikh F, Ellinger Y, Pauzat F. Physisorption of molecular hydrogen on polycyclic aromatic hydrocarbons: A theoretical study Journal of Physical Chemistry B. 106: 8689-8696. DOI: 10.1021/Jp015590H |
0.625 |
|
| 2002 |
Corminbœuf C, Heine T, Weber J. 29Si NMR chemical shifts of silane derivatives Chemical Physics Letters. 357: 1-7. DOI: 10.1016/S0009-2614(02)00372-X |
0.494 |
|
| 2002 |
Lavrov EV, Weber J, Börrnert F, Walle CGVd, Helbig R. Hydrogen-related defects in ZnO studied by infrared absorption spectroscopy Physical Review B. 66: 133-144. DOI: 10.1007/1-4020-3475-X_12 |
0.31 |
|
| 2001 |
Wesolowski TA, Goursot A, Weber J. Properties of CO adsorbed in ZSM5 zeolite: Density functional theory study using the embedding scheme based on electron density partitioning Journal of Chemical Physics. 115: 4791-4797. DOI: 10.1063/1.1389275 |
0.359 |
|
| 2001 |
Chillier X, Boulet P, Chermette H, Salama F, Weber J. Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene: An experimental and theoretical study for astrochemical applications The Journal of Chemical Physics. 115: 1769-1776. DOI: 10.1063/1.1376632 |
0.32 |
|
| 2001 |
Boulet P, Buchs M, Chermette H, Daul C, Furet E, Gilardoni F, Rogemond F, Schläpfer CW, Weber J. DFT Investigation of Metal Complexes Containing a Nitrosyl Ligand. 2. Excited States The Journal of Physical Chemistry A. 105: 8999-9003. DOI: 10.1021/Jp010989R |
0.344 |
|
| 2001 |
Boulet P, Chermette H, Daul C, Gilardoni F, Rogemond F, Weber J, Zuber G. Absorption Spectra of Several Metal Complexes Revisited by the Time-Dependent Density-Functional Theory-Response Theory Formalism The Journal of Physical Chemistry A. 105: 885-894. DOI: 10.1021/Jp003041Q |
0.337 |
|
| 2001 |
Heine T, Goursot A, Seifert G, Weber J. Performance of DFT for29Si NMR Chemical Shifts of Silanes The Journal of Physical Chemistry A. 105: 620-626. DOI: 10.1021/Jp002495K |
0.515 |
|
| 2001 |
Feklisova O, Knack S, Yakimov EB, Yarykin N, Weber J. Simulation of hydrogen penetration in silicon under wet chemical etching Physica B-Condensed Matter. 308: 213-215. DOI: 10.1016/S0921-4526(01)00726-8 |
0.305 |
|
| 2001 |
Yarykin N, Feklisova O, Weber J. New hydrogen-related radiation-induced deep-level center in boron-doped silicon Physica B-Condensed Matter. 308: 159-162. DOI: 10.1016/S0921-4526(01)00677-9 |
0.304 |
|
| 2001 |
Elstner M, Goursot A, Hajnal Z, Heine T, Weber J. 15-P-25 - Development of a tight-binding treatment for zeolites Studies in Surface Science and Catalysis. 135: 262. DOI: 10.1016/S0167-2991(01)81564-0 |
0.512 |
|
| 2001 |
Wesolowski TA, Goursot A, Weber J. 15-P-24 - Theoretical prediction of IR spectra of guest molecules in zeolites: the stretching frequency of CO adsorbed at various cationic sites in ZSM-5 Studies in Surface Science and Catalysis. 135: 262. DOI: 10.1016/S0167-2991(01)81563-9 |
0.327 |
|
| 2001 |
Tran F, Weber J, Wesolowski TA. Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density Partitioning Helvetica Chimica Acta. 84: 1489-1503. DOI: 10.1002/1522-2675(20010613)84:6<1489::Aid-Hlca1489>3.0.Co;2-D |
0.35 |
|
| 2000 |
Nozary H, Piguet C, Rivera JP, Tissot P, Bernardinelli G, Vulliermet N, Weber J, Bünzli JC. Extended rodlike polyaromatic receptors with bent tridentate units complexed to lanthanide metal ions. Inorganic Chemistry. 39: 5286-98. PMID 11154587 DOI: 10.1021/Ic000338U |
0.314 |
|
| 2000 |
Mayor-López MJ, Lüthi HP, Koch H, Morgantini PY, Weber J. Coupled-cluster calculations on ferrocene and its protonated derivatives: Towards the final word on the mechanism of protonation of ferrocene? The Journal of Chemical Physics. 113: 8009-8014. DOI: 10.1063/1.1316031 |
0.366 |
|
| 2000 |
Boulet P, Gilardoni F, Weber J, Chermette H, Ellinger Y. Reply to Comment on "theoretical study of interstellar hydroxylamine chemistry: Protonation and proton transfer mediated by H + 3 " [Chem. Phys. 253 (2000) 389-390] Chemical Physics Letters. 253: 391-392. DOI: 10.1016/S0301-0104(00)00003-3 |
0.514 |
|
| 2000 |
Mayor-López MJ, Weber J, Lüthi HP, Hegetschweiler K. SCO Trimers as High-energy Materials? A Density Functional Study Journal of Molecular Modeling. 6: 55-64. DOI: 10.1007/Pl00010734 |
0.346 |
|
| 2000 |
Fromm KM, Bernardinelli G, Mayor-López M, Weber J, Goesmann H. Similar Coordination - Different Dimensionality: Synthesis, Single Crystal Structures, and Theoretical Studies of Hydrogen-bonded {[Ca(H2O)2L4]I2}n/∞ (1: L = CH3COOC2H5, n = 1; 2: L = OC4H8, n = 2) Zeitschrift FüR Anorganische Und Allgemeine Chemie. 626: 1685-1691. DOI: 10.1002/1521-3749(200007)626:7<1685::Aid-Zaac1685>3.0.Co;2-M |
0.301 |
|
| 1999 |
Boulet P, Gilardoni F, Weber J, Chermette H, Ellinger Y. Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by H3+ Chemical Physics. 244: 163-174. DOI: 10.1016/S0301-0104(99)00151-2 |
0.51 |
|
| 1999 |
Gilardoni F, Weber J, Hauser A, Daul C. A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(?6-benzene)ruthenium(II)p-toluenesulfonate using the density functional theory Journal of Computational Chemistry. 20: 1343-1353. DOI: 10.1002/(Sici)1096-987X(199910)20:13<1343::Aid-Jcc2>3.0.Co;2-U |
0.352 |
|
| 1998 |
Mayor-López MJ, Weber J, Hegetschweiler K, Meienberger MD, Joho F, Leoni S, Nesper R, Reiss GJ, Frank W, Kolesov BA, Fedin VP, Fedorov VE. Structure and Reactivity of [Mo(3)-&mgr;(3)S-(&mgr;S(2))(3)](4+) Complexes. Quantum Chemical Calculations, X-ray Structural Characterization, and Raman Spectroscopic Measurements. Inorganic Chemistry. 37: 2633-2644. PMID 11670397 DOI: 10.1021/Ic971214T |
0.331 |
|
| 1998 |
Vulliermet N, Wesolowski TA, Weber J. Theoretical Study of the Physisorption of CO on Metal Oxide Surfaces Using the KSCED-DFT Approach Collection of Czechoslovak Chemical Communications. 63: 1447-1459. DOI: 10.1135/Cccc19981447 |
0.305 |
|
| 1998 |
Gilardoni F, Weber J, Hauser A, Daul C. A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory Journal of Chemical Physics. 109: 1425-1434. DOI: 10.1063/1.476693 |
0.337 |
|
| 1998 |
Grigorov M, Weber J, Vulliermet N, Chermette H, Tronchet JMJ. Numerical evaluation of the internal orbitally resolved chemical hardness tensor: Second order chemical reactivity through thermal density functional theory Journal of Chemical Physics. 108: 8790-8798. DOI: 10.1063/1.476325 |
0.344 |
|
| 1998 |
Weso?owski TA, Ellinger Y, Weber J. Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes Journal of Chemical Physics. 108: 6078-6083. DOI: 10.1063/1.476018 |
0.611 |
|
| 1998 |
Mayor-López MJ, Weber J, Mannfors B, Cunningham AF. Density Functional Study of Protonated, Acetylated, and Mercurated Derivatives of Ferrocene: Mechanism of the Electrophilic Substitution Reaction Organometallics. 17: 4983-4991. DOI: 10.1021/Om980218I |
0.332 |
|
| 1998 |
Gilardoni F, Weber J, Chermette H, Ward TR. Reactivity indices in density functional theory: A new evaluation of the condensed Fukui function by numerical integration Journal of Physical Chemistry A. 102: 3607-3613. DOI: 10.1021/Jp980521X |
0.318 |
|
| 1998 |
Adam Wesołowski T, Vulliermet N, Weber J. Study of the physisorption of CO on the MgO(100) surface using the approach of Kohn-Sham equations with constrained electron density Journal of Molecular Structure: Theochem. 458: 151-160. DOI: 10.1016/S0166-1280(98)00358-3 |
0.332 |
|
| 1998 |
De Angelis F, Re N, Sgamellotti A, Selloni A, Weber J, Floriani C. A dynamical density functional study of CO migration in the Reppe carbonylation Chemical Physics Letters. 291: 57-63. DOI: 10.1016/S0009-2614(98)00549-1 |
0.34 |
|
| 1997 |
Aebischer N, Sidorenkova E, Ravera M, Laurenczy G, Osella D, Weber J, Merbach AE. Trans- and Cis-Water Reactivities in d(6) Octahedral Ruthenium(II) Pentaaqua Complexes: Experimental and Density Functional Theory Studies(1)(,)(2). Inorganic Chemistry. 36: 6009-6020. PMID 11670233 DOI: 10.1021/Ic970783Y |
0.34 |
|
| 1997 |
Wesolowski TA, Parisel O, Ellinger Y, Weber J. Comparative study of benzene⋯X (X = O2, N2, CO) complexes using density functional theory: The importance of an accurate exchange-correlation energy density at high reduced density gradients Journal of Physical Chemistry A. 101: 7818-7825. DOI: 10.1021/Jp970586K |
0.741 |
|
| 1997 |
Gilardoni F, Weber J, Baiker A. Mechanism of the Vanadium Oxide-Catalyzed Selective Reduction of NO by NH3. A Quantum Chemical Modeling Journal of Physical Chemistry A. 101: 6069-6076. DOI: 10.1021/Jp9701606 |
0.31 |
|
| 1997 |
Ward TR, Bürgi HB, Gilardoni F, Weber J. Edge-bridged tetrahedral geometry of five-coordinate d0 complexes, relatives of the bent [MCp2L3] familie: A theoretical and structure-correlation study Journal of the American Chemical Society. 119: 11974-11985. DOI: 10.1021/Ja972230S |
0.322 |
|
| 1997 |
Mayor-López M, Weber J. DFT calculations of the binding energy of metallocenes Chemical Physics Letters. 281: 226-232. DOI: 10.1016/S0009-2614(97)01214-1 |
0.363 |
|
| 1997 |
Campana L, Selloni A, Weber J, Goursot A. First-principles molecular dynamics investigations of the stability of zeolite offretite under various Si4+/(Al3+, H+) substitutions Il Nuovo Cimento D. 19: 1649-1655. DOI: 10.1007/Bf03185359 |
0.321 |
|
| 1997 |
Schürch M, Schwalm O, Mallat T, Weber J, Baiker A. Enantioselective Hydrogenation of Ketopantolactone Journal of Catalysis. 169: 275-286. DOI: 10.1006/Jcat.1997.1674 |
0.307 |
|
| 1997 |
Grigorov M, Weber J, Chermette H, Tronchet JMJ. Numerical evaluation of the internal orbitally resolved chemical hardness tensor in density functional theory International Journal of Quantum Chemistry. 61: 551-562. DOI: 10.1002/(Sici)1097-461X(1997)61:3<551::Aid-Qua24>3.0.Co;2-A |
0.337 |
|
| 1997 |
Wesolowski TA, Weber J. Kohn-Sham equations with constrained electron density : the effect of various kinetic energy functional parametrizations on the ground state molecular properties International Journal of Quantum Chemistry. 61: 303-311. DOI: 10.1002/(Sici)1097-461X(1997)61:2<303::Aid-Qua13>3.0.Co;2-C |
0.342 |
|
| 1996 |
Wesolowski TA, Chermette H, Weber J. Accuracy of approximate kinetic energy functionals in the model of Kohn–Sham equations with constrained electron density: The FH⋅⋅⋅NCH complex as a test case Journal of Chemical Physics. 105: 9182-9190. DOI: 10.1063/1.472823 |
0.346 |
|
| 1996 |
Gilardoni F, Weber J, Bellafrouh K, Daul C, Güdel H. Excited state properties of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6: A density functional study Journal of Chemical Physics. 104: 7624-7632. DOI: 10.1063/1.471488 |
0.344 |
|
| 1996 |
Bleuzen A, Foglia F, Furet E, Helm L, Merbach AE, Weber J. Second Coordination Shell Water Exchange Rate and Mechanism: Experiments and Modeling on Hexaaquachromium(III) Journal of the American Chemical Society. 118: 12777-12787. DOI: 10.1021/Ja9613116 |
0.313 |
|
| 1996 |
Wesolowski TA, Weber J. Kohn-Sham equations with constrained electron density: an iterative evaluation of the ground-state electron density of interacting molecules Chemical Physics Letters. 248: 71-76. DOI: 10.1016/0009-2614(95)01281-8 |
0.341 |
|
| 1995 |
Ricca A, Weber J, Hanus M, Ellinger Y. The shape of the ground and lowest two excited states of H2NO The Journal of Chemical Physics. 103: 274-280. DOI: 10.1063/1.469640 |
0.49 |
|
| 1995 |
Ricca A, Weber J, Hanus M, Ellinger Y. The shape of the ground and lowest two excited states of H2NO The Journal of Chemical Physics. 103: 274-280. DOI: 10.1063/1.469640 |
0.594 |
|
| 1995 |
Furet E, Weber J. Density functional calculations of the structures and bond energies of Cr(CO) Theoretical Chemistry Accounts. 91: 157. DOI: 10.1007/S002140050095 |
0.344 |
|
| 1995 |
Bellafrouh K, Daul C, Güdel H, Gilardoni F, Weber J. Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3− (X=Cl−, Br−) Theoretical Chemistry Accounts. 91: 215-224. DOI: 10.1007/Bf01114988 |
0.358 |
|
| 1995 |
Furet E, Weber J. Density functional calculations of the structures and bond energies of Cr(CO)6 and (η6-C6H6) Cr(CO)2(CX) (X=O, S) complexes Theoretical Chemistry Accounts. 91: 157-167. DOI: 10.1007/Bf01114983 |
0.32 |
|
| 1995 |
Chermette H, Lembarki A, Gulbinat P, Weber J. Comparison of the performance of various gradient-corrected exchange and correlation functionals in density functional theory: Case studies of CO and N2O molecules International Journal of Quantum Chemistry. 56: 753-762. DOI: 10.1002/Qua.560560611 |
0.331 |
|
| 1994 |
Papai I, Goursot A, Fajula F, Weber J. Density Functional Calculations on Model Clusters of Zeolite-.beta. The Journal of Physical Chemistry. 98: 4654-4659. DOI: 10.1021/J100068A028 |
0.338 |
|
| 1994 |
Campana L, Selloni A, Weber J, Pasquarello A, Papai I, Goursot A. First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite Chemical Physics Letters. 226: 245-250. DOI: 10.1016/0009-2614(94)00731-4 |
0.362 |
|
| 1994 |
Schwalm O, Minder B, Weber J, Baiker A. Enantioselective hydrogenation of ?-ketoesters over Pt/alumina modified with cinchonidine: theoretical investigation of the substrate-modifier interaction Catalysis Letters. 23: 271-279. DOI: 10.1007/Bf00811362 |
0.311 |
|
| 1994 |
Bernardinelli G, Jefford CW, Maric D, Thomson C, Weber J. Computational studies of the structures and properties of potential antimalarial compounds based on the 1,2,4-trioxane ring structure. I. Artemisinin-like molecules International Journal of Quantum Chemistry. 52: 117-131. DOI: 10.1002/Qua.560520710 |
0.304 |
|
| 1994 |
Schwalm O, Weber J, Minder B, Baiker A. Theoretical investigation of the enantioselective hydrogenation of ?-ketoesters over pt/alumina modified with cinchonidine International Journal of Quantum Chemistry. 52: 191-197. DOI: 10.1002/Qua.560520119 |
0.339 |
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| 1994 |
Furet E, Savary F, Weber J, Kündig EP. Quantum Chemical Investigation of the Structure and Reactivity of Indole Derivatives of Tricarbonylchromium(0) Helvetica Chimica Acta. 77: 2117-2124. DOI: 10.1002/Hlca.19940770804 |
0.364 |
|
| 1993 |
Ricca A, Tronchet JM, Weber J. Structure-activity relationship between the 3D distribution of the electrophilicity of sugar derivatives and their cytotoxic and antiviral properties. Journal of Computer-Aided Molecular Design. 6: 541-52. PMID 1337908 DOI: 10.1007/Bf00126213 |
0.303 |
|
| 1993 |
Daul C, Güdel H, Weber J. A density functional investigation of the ground‐ and excited‐state properties of ruthenocene The Journal of Chemical Physics. 98: 4023-4029. DOI: 10.1063/1.464032 |
0.357 |
|
| 1993 |
Beuze AL, Lissillour R, Weber J. Theoretical investigation of the electronic structure of the mixed-sandwich complex (.eta.5-cyclopentadienyl)(.eta.6-benzene)iron and its cation Organometallics. 12: 47-55. DOI: 10.1021/Om00025A013 |
0.327 |
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| 1993 |
Savary F, Weber J, Calzaferri G. Geometry optimization of organometallic compounds using a modified extended-Hueckel formalism The Journal of Physical Chemistry. 97: 3722-3727. DOI: 10.1021/J100117A016 |
0.307 |
|
| 1993 |
Schwalm O, Weber J, Margitfalvi J, Baiker A. Ab initio and semiempirical investigations of the complexation of methyl pyruvate by ammonia and the ammonium cation Journal of Molecular Structure. 297: 285-293. DOI: 10.1016/0022-2860(93)80184-W |
0.36 |
|
| 1993 |
Fluekiger P, Weber J, Chiarelli R, Rassat A, Ellinger Y. Chirality and spin density: Ab initio and density functional approaches International Journal of Quantum Chemistry. 45: 649-663. DOI: 10.1002/Qua.560450614 |
0.57 |
|
| 1992 |
Eisenstein O, Giessner-Prettre C, Maddaluno J, Stussi D, Weber J. Theoretical study of oxyhemocyanin active site: a possible insight on the first step of phenol oxidation by tyrosinase. Archives of Biochemistry and Biophysics. 296: 247-55. PMID 1605633 DOI: 10.1016/0003-9861(92)90569-I |
0.345 |
|
| 1992 |
Weber J, Fluekiger P, Morgantini P. Molecular Graphics and Chemistry∗ Educational Media International. 29: 247-253. DOI: 10.1080/0952398920290407 |
0.333 |
|
| 1992 |
Weber J, Stussi D, Fluekiger P, Morgantini P, Kündig EP. Development and Applications of an Extended-üuckel-Based Reactivity Index for Organometallic Complexes Comments On Inorganic Chemistry. 14: 27-62. DOI: 10.1080/02603599208048656 |
0.33 |
|
| 1992 |
Ricca A, Tronchet JMJ, Weber J, Ellinger Y. Conformational dependence of .beta. hyperfine coupling constants in the nitroxide series The Journal of Physical Chemistry. 96: 10779-10784. DOI: 10.1021/J100205A035 |
0.583 |
|
| 1992 |
Geoffroy M, Bernardinelli G, Castan P, Chermette H, Deguenon D, Nour S, Weber J, Wermeille M. The oxidation reaction in x-irradiated bis(ethylenediamine)platinum(II) bis(hydrogen squarate): a single-crystal EPR study of a platinum(III) complex Inorganic Chemistry. 31: 5056-5060. DOI: 10.1021/Ic00050A025 |
0.314 |
|
| 1992 |
Weber J, Morgantini P, Eisenstein O. Molecular graphics investigation of the addition of nucleophiles to (η4-butadiene) M(CO)3 complexes (M = Fe, Co+) Journal of Molecular Structure: Theochem. 254: 343-357. DOI: 10.1016/0166-1280(92)80079-2 |
0.302 |
|
| 1992 |
Jungwirth P, Stussi D, Weber J. Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree—Fock calculations Chemical Physics Letters. 190: 29-35. DOI: 10.1016/0009-2614(92)86097-2 |
0.537 |
|
| 1991 |
Weber J, Fluekiger P, Stussi D, Morgantini P. Calculation and visualization of a reactivity index for organometallics based on the extended Hückel model Journal of Molecular Structure: Theochem. 227: 175-185. DOI: 10.1016/0166-1280(91)85282-C |
0.323 |
|
| 1991 |
Rotzinger FP, Weber J, Daul C. Base Hydrolysis of (Acidato)(Pentaamine) Complexes with Inert Metal Centers: Electronic Structure of the Intermediates, Requirements for Their Formation, and the Unique Reactivity of the Complexes of Cobalt(III) Helvetica Chimica Acta. 74: 1247-1263. DOI: 10.1002/Hlca.19910740613 |
0.341 |
|
| 1990 |
Daul C, Goursot A, Morgantini P, Weber J. The modeling of nucleophilic and electrophilic additions and substitutions using extended Hückel-based reaction potentials International Journal of Quantum Chemistry. 38: 623-640. DOI: 10.1002/Qua.560380505 |
0.357 |
|
| 1989 |
Weber J, Fluekiger P, Morgantini PY, Schaad O, Goursot A, Daul C. The modelling of nucleophilic and electrophilic additions to organometallic complexes using molecular graphics techniques. Journal of Computer-Aided Molecular Design. 2: 235-53. PMID 3069965 DOI: 10.1007/Bf01531997 |
0.319 |
|
| 1989 |
Monnier A, Chambaz D, Bill H, Güdel H, Weber J. Electronic structure of Cr3+ in Cs2NaYCl6 and Cs2NaYBr6 lattices. Electron‐paramagnetic resonance and electron‐nuclear double resonance measurements and multiple scattering Xα calculations Journal of Chemical Physics. 91: 6650-6656. DOI: 10.1063/1.457383 |
0.316 |
|
| 1989 |
Weber J, Chermette H, Heck J. Electronic structure of (.mu.-.eta.5:.eta.5-cyclooctatetraene)bis[(.eta.5-cyclopentadienyl)vanadium] and its radical anion Organometallics. 8: 2544-2549. DOI: 10.1021/Om00113A005 |
0.373 |
|
| 1989 |
Weber J, Morgantini P, Fluekiger P, Roch M. Molecular graphics modeling of organometallic reactivity Computers & Graphics. 13: 229-235. DOI: 10.1016/0097-8493(89)90065-4 |
0.307 |
|
| 1986 |
Marcantonatos MD, Deschaux M, Vuilleumier J, Combremont J, Weber J. Photophysics of the gadolinium(III) ion in aqueous solution. Part 1.—Chemical relaxation of the excited states Journal of the Chemical Society, Faraday Transactions. 82: 609-629. DOI: 10.1039/F29868200609 |
0.321 |
|
| 1986 |
Weber J, Roch M. Computer graphics applications of electron deformation densities and electrostatic potentials in coordination chemistry Journal of Molecular Graphics. 4: 145-148. DOI: 10.1016/0263-7855(86)80015-7 |
0.308 |
|
| 1986 |
Sandorfy C, Lussier LS, Richer G, Goursot A, Pénigault E, Weber J. The far-ultraviolet spectra of transition metal complexes Journal of Molecular Structure. 141: 1-12. DOI: 10.1016/0022-2860(86)80309-X |
0.318 |
|
| 1986 |
Weber J, Roch M, Williams AF. Molecular electrostatic potentials and electron deformation densities of chromium(V), molybdenum(VI) and niobium(V) tetraperoxo complexes Chemical Physics Letters. 123: 246-253. DOI: 10.1016/0009-2614(86)80066-5 |
0.34 |
|
| 1985 |
Weber J, Kundig EP, Goursot A, Penigault E. The electronic structures of bis(η6-benzene)- and bis(η6-naphthalene)chromium(0) Canadian Journal of Chemistry. 63: 1734-1740. DOI: 10.1139/V85-291 |
0.371 |
|
| 1985 |
Garcia J, Gonbeau D, Pfister-Guillouzo G, Roch M, Weber J. Germathione-silathione spectres photoélectroniques et structures électroniques par la méthode MS Xα Canadian Journal of Chemistry. 63: 1518-1527. DOI: 10.1139/V85-259 |
0.312 |
|
| 1985 |
Roch M, Weber J. Molecular electrostatic potentials and electron deformation densities from Xα calculations. The case of O2, O2− and O22− Chemical Physics Letters. 115: 268-274. DOI: 10.1016/0009-2614(85)80026-9 |
0.311 |
|
| 1984 |
Roch M, Weber J, Goursot A, Penigault E, Daul C. Molecular electrostatic potentials from Xα calculations. Method and application to water and formamide Chemical Physics Letters. 109: 544-549. DOI: 10.1016/0009-2614(84)85421-4 |
0.327 |
|
| 1983 |
Weber J, Cornioley Y, Geoffroy M. Electronic structure and magnetic properties of the PO32- radical: A molecular-orbital study Chemical Physics Letters. 96: 636-640. DOI: 10.1016/0009-2614(83)80063-3 |
0.304 |
|
| 1982 |
Daul C, Weber J. The Electronic Fine Structure of Co (11)-Complexes withSchiff-Base Ligands Helvetica Chimica Acta. 65: 2486-2497. DOI: 10.1002/Hlca.19820650818 |
0.358 |
|
| 1981 |
Zhukov VP, Gubanov VA, Weber J. The electronic structure and chemical bonding in rare earth chalcogenides according to the Xα SW method—I: EuO, EuS and EuSe Journal of Physics and Chemistry of Solids. 42: 631-639. DOI: 10.1016/0022-3697(81)90115-3 |
0.344 |
|
| 1981 |
Daul CA, Weber J. The electronic structure and low-lying excited states of the ruthenium(II)tris(diimine) complex Chemical Physics Letters. 77: 593-600. DOI: 10.1016/0009-2614(81)85214-1 |
0.349 |
|
| 1981 |
Daul C, Schläpfer CW, Goursot A, Pénigault E, Weber J. The electronic structure of Cu(ethanediimine)+2 Chemical Physics Letters. 78: 304-310. DOI: 10.1016/0009-2614(81)80022-X |
0.344 |
|
| 1980 |
Weber J, Daul C. A new method for the description of ligand field states based on multiple scatteringXα results : application to CrCl4 Molecular Physics. 39: 1001-1011. DOI: 10.1080/00268978000100851 |
0.335 |
|
| 1980 |
Weber J, Lacroix R, Wanner G. The eigenvalue problem in configuration interaction calculations: A computer program based on a new derivation of the algorithm of Davidson Computers & Chemistry. 4: 57-60. DOI: 10.1016/0097-8485(80)80001-5 |
0.449 |
|
| 1980 |
Ivanovsky AL, Zhukov VP, Gubanov VA, Shveikin GP, Weber J. Electronic structure of binary zirconium compounds: Cluster calculations using different molecular orbital methods Journal of Physics and Chemistry of Solids. 41: 1333-1341. DOI: 10.1016/0022-3697(80)90138-9 |
0.345 |
|
| 1980 |
Weber J, Goursot A, Penigault E. Electronic structure and related properties of metallocenes : a multiple scattering xα molecular orbital study Journal of Molecular Structure. 60: 397-400. DOI: 10.1016/0022-2860(80)80097-4 |
0.382 |
|
| 1979 |
Anisimov VI, Gubanov VA, Ivanovskii AL, Kurmaev EZ, Weber J, Lacroix R. Electronic structure, charge distribution and x-ray emission spectra of V3Si Solid State Communications. 29: 185-190. DOI: 10.1016/0038-1098(79)91035-4 |
0.325 |
|
| 1979 |
Weber J, Gubanov VA. Molecular orbital studies of the electronic structure of lanthanide and actinide complexes—III chemical bonding and satellite structure in the X-ray photoelectron spectrum of uranium dioxide Journal of Inorganic and Nuclear Chemistry. 41: 693-699. DOI: 10.1016/0022-1902(79)80356-5 |
0.338 |
|
| 1979 |
Chermette H, Pertosa P, Michel-Calendini FM, Weber J. SCF MS Xα study of the ionization energies and atomic populations of an octahedron TaO7−6 cluster Chemical Physics Letters. 65: 385-389. DOI: 10.1016/0009-2614(79)87087-6 |
0.324 |
|
| 1978 |
Weber J, Thalmann N, Haselbach E. Electronic structre of cyanomethanes calculated by the MS Xα method Chemical Physics Letters. 57: 230-234. DOI: 10.1016/0009-2614(78)80440-0 |
0.327 |
|
| 1977 |
Weber J, Berthou H, Jørgensen CK. Molecular orbital studies of the electronic structure of lanthanide complexes. II. Ionization energies and satellite structure in inner shell photoelectron spectra of LaF3, CeF3, PrF3, NdF3, LaO45− and LaBr3 Chemical Physics. 26: 69-78. DOI: 10.1016/0301-0104(77)87093-6 |
0.369 |
|
| 1977 |
Weber J, Berthou H, Jørgensen CK. Application of the MS Xα method to the understanding of satellite excitations in inner shell photoelectron spectra of lanthanide trifluorides Chemical Physics Letters. 45: 1-5. DOI: 10.1016/0009-2614(77)85197-X |
0.32 |
|
| 1977 |
Magnenat N, Weber J. LCAO Xα calculation of the ionization energies of small molecules Chemical Physics Letters. 47: 490-494. DOI: 10.1016/0009-2614(77)85023-9 |
0.328 |
|
| 1977 |
Weber J, Bill H. Jahn-Teller distortion and electronic structure of the O- center in CaF2: an MS Xα study Chemical Physics Letters. 52: 562-566. DOI: 10.1016/0009-2614(77)80510-1 |
0.304 |
|
| 1977 |
Weber J. An MS Xα study of the electronic structure of osmium tetroxide Chemical Physics Letters. 45: 261-264. DOI: 10.1016/0009-2614(77)80265-0 |
0.316 |
|
| 1977 |
Weber J, Geoffroy M. An MS Xα study of the potential energy surface and electronic structure of the PF4 radical Theoretica Chimica Acta. 43: 299-306. DOI: 10.1007/Bf00548686 |
0.34 |
|
| 1973 |
Weber J, Gerdil R. Etude conformationnelle dans l'approximation CNDO/BW: barrière de rotation interne de petites molécules organiques Helvetica Chimica Acta. 56: 1565-1574. DOI: 10.1002/Hlca.19730560513 |
0.304 |
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