Dennis Russell Salahub - Publications

Affiliations: 
1976-1999 Chemistry Université de Montréal, Montréal, Canada 
 2002- University of Calgary, Calgary, Alberta, Canada 
Area:
theoretical chemistry, computational chemistry,

218 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 de la Lande A, Alvarez-Ibarra A, Hasnaoui K, Cailliez F, Wu X, Mineva T, Cuny J, Calaminici P, López-Sosa L, Geudtner G, Navizet I, Garcia Iriepa C, Salahub DR, Köster AM. Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review. Molecules (Basel, Switzerland). 24. PMID 31035516 DOI: 10.3390/molecules24091653  0.96
2017 Wu X, Teuler JM, Cailliez F, Clavaguera C, Salahub DR, de la Lande A. Simulating Electron Dynamics in Polarizable Environments. Journal of Chemical Theory and Computation. PMID 28738144 DOI: 10.1021/acs.jctc.7b00251  0.48
2016 Manin N, da Silva MC, Zdravkovic I, Eliseeva O, Dyshin A, Yaşar O, Salahub DR, Kolker AM, Kiselev MG, Noskov SY. LiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li(+) binding to an amide plane. Physical Chemistry Chemical Physics : Pccp. PMID 26784370 DOI: 10.1039/c5cp04847h  0.92
2015 Ngo V, da Silva MC, Kubillus M, Li H, Roux B, Elstner M, Cui Q, Salahub DR, Noskov SY. Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins. Journal of Chemical Theory and Computation. 11: 4992-5001. PMID 26574284 DOI: 10.1021/acs.jctc.5b00524  0.92
2015 de la Lande A, Moliner V, Salahub D. Measurement and prediction of quantum coherence effects in biological processes. Physical Chemistry Chemical Physics : Pccp. PMID 26378815 DOI: 10.1039/c5cp90134k  0.92
2015 de la Lande A, Gillet N, Chen S, Salahub DR. Progress and Challenges in Simulating and Understanding Electron Transfer in Proteins. Archives of Biochemistry and Biophysics. PMID 26116376 DOI: 10.1016/j.abb.2015.06.016  0.92
2015 Salahub DR, Noskov SY, Lev B, Zhang R, Ngo V, Goursot A, Calaminici P, Köster AM, Alvarez-Ibarra A, Mejía-Rodríguez D, ?ezá? J, Cailliez F, de la Lande A. QM/MM calculations with deMon2k. Molecules (Basel, Switzerland). 20: 4780-812. PMID 25786164 DOI: 10.3390/molecules20034780  0.92
2015 Liu X, Salahub DR. Molybdenum carbide nanocatalysts at work in the in situ environment: a density functional tight-binding and quantum mechanical/molecular mechanical study. Journal of the American Chemical Society. 137: 4249-59. PMID 25774905 DOI: 10.1021/jacs.5b01494  0.32
2015 Li H, Ngo V, Da Silva MC, Salahub DR, Callahan K, Roux B, Noskov SY. Representation of Ion-Protein Interactions Using the Drude Polarizable Force-Field. The Journal of Physical Chemistry. B. 119: 9401-16. PMID 25578354 DOI: 10.1021/jp510560k  0.92
2015 Zhang R, Bhattacharjee A, Field MJ, Salahub DR. Multiple proton relay routes in the reaction mechanism of RNAP II: assessing the effect of structural model. Proteins. 83: 268-81. PMID 25412829 DOI: 10.1002/prot.24732  0.92
2015 Vattay G, Salahub D, Csabai I, Nassimi A, Kaufmann SA. Quantum criticality at the origin of life Journal of Physics: Conference Series. 626. DOI: 10.1088/1742-6596/626/1/012023  0.92
2015 Liu X, Salahub DR. Molybdenum carbide nanocatalysts at work in the in situ environment: A density functional tight-binding and quantum mechanical/molecular mechanical study Journal of the American Chemical Society. 137: 4249-4259. DOI: 10.1021/jacs.5b01494  0.92
2015 Piazzetta P, Marino T, Russo N, Salahub DR. Direct Hydrogenation of Carbon Dioxide by an Artificial Reductase Obtained by Substituting Rhodium for Zinc in the Carbonic Anhydrase Catalytic Center. A Mechanistic Study Acs Catalysis. 5: 5397-5409. DOI: 10.1021/acscatal.5b00185  0.92
2015 Liu X, Zhou B, Ahmed F, Tkalych A, Miyamoto A, Salahub DR. Multiscale modelling of in situ oil sands upgrading with molybdenum carbide nanoparticles Quantum Modeling of Complex Molecular Systems. 415-455. DOI: 10.1007/978-3-319-21626-3_16  0.92
2014 De Oliveira C, Salahub DR, De Abreu HA, Duarte HA. Native defects in α-Mo2C: Insights from first-principles calculations Journal of Physical Chemistry C. 118: 25517-25524. DOI: 10.1021/jp507947b  0.92
2013 Goursot A, Mineva T, Vásquez-Pérez JM, Calaminici P, Köster AM, Salahub DR. Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study. Physical Chemistry Chemical Physics : Pccp. 15: 860-7. PMID 23202583 DOI: 10.1039/c2cp43514d  0.96
2013 Goursot A, Mineva T, Vásquez-Pérez JM, Calaminici P, Köster AM, Salahub DR. Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study Physical Chemistry Chemical Physics. 15: 860-867. DOI: 10.1039/c2cp43514d  0.92
2013 Liu X, Tkalych A, Zhou B, Köster AM, Salahub DR. Adsorption of hexacyclic C6H6, C6H 8, C6H10, and C6H12 on a Mo-terminated α-Mo2C (0001) surface Journal of Physical Chemistry C. 117: 7069-7080. DOI: 10.1021/jp312204u  0.92
2013 Ahmed F, Miura R, Hatakeyama N, Takaba H, Miyamoto A, Salahub DR. Quantum chemical molecular dynamics study of the water-gas shift reaction on a Pd/MgO(100) catalyst surface Journal of Physical Chemistry C. 117: 5051-5066. DOI: 10.1021/jp310946x  0.92
2013 Salahub DR, De La Lande A, Goursot A, Zhang R, Zhang Y. Recent progress in density functional methodology for biomolecular modeling Structure and Bonding. 150: 1-64. DOI: 10.1007/978-3-642-32750-6-1  0.92
2013 Mineva T, Krishnamurty S, Salahub DR, Goursot A. Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study International Journal of Quantum Chemistry. 113: 631-636. DOI: 10.1002/qua.24015  0.92
2012 Alvarez-Ibarra A, Köster AM, Zhang R, Salahub DR. Asymptotic Expansion for Electrostatic Embedding Integrals in QM/MM Calculations. Journal of Chemical Theory and Computation. 8: 4232-4238. PMID 26605586 DOI: 10.1021/ct300609z  0.96
2012 de la Lande A, Babcock NS, Rezáč J, Lévy B, Sanders BC, Salahub DR. Quantum effects in biological electron transfer. Physical Chemistry Chemical Physics : Pccp. 14: 5902-18. PMID 22434318 DOI: 10.1039/c2cp21823b  0.92
2012 Alvarez-Ibarra A, Köster AM, Zhang R, Salahub DR. Asymptotic expansion for electrostatic embedding integrals in QM/MM calculations Journal of Chemical Theory and Computation. 8: 4232-4238. DOI: 10.1021/ct300609z  0.92
2012 Zhang Y, Salahub D. A theoretical study of the mechanism of the nucleotidyl transfer reaction catalyzed by yeast RNA polymerase II Science China Chemistry. 55: 1887-1894. DOI: 10.1007/s11426-012-4708-5  0.92
2012 Zhou B, Liu X, Cuervo J, Salahub DR. Density functional study of benzene adsorption on the α-Mo 2C(0001) surface Structural Chemistry. 23: 1459-1466. DOI: 10.1007/s11224-012-0064-5  0.92
2012 Geudtner G, Calaminici P, Carmona-Espíndola J, del Campo JM, Domínguez-Soria VD, Moreno RF, Gamboa GU, Goursot A, Köster AM, Reveles JU, Mineva T, Vásquez-Pérez JM, Vela A, Zúñinga-Gutierrez B, Salahub DR. deMon2k Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 548-555. DOI: 10.1002/wcms.98  0.92
2011 de la Lande A, Salahub DR, Maddaluno J, Scemama A, Pilme J, Parisel O, Gerard H, Caffarel M, Piquemal JP. Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. Journal of Computational Chemistry. 32: 1178-82. PMID 21387344 DOI: 10.1002/jcc.21698  0.92
2011 de la Lande A, ?ezá? J, Lévy B, Sanders BC, Salahub DR. Transmission coefficients for chemical reactions with multiple states: role of quantum decoherence. Journal of the American Chemical Society. 133: 3883-94. PMID 21344903 DOI: 10.1021/ja107950m  0.92
2010 Lev BB, Salahub DR, Noskov SY. Na(+), K (+) and Tl(+) hydration from QM/MM computations and MD simulations with a polarizable force field. Interdisciplinary Sciences, Computational Life Sciences. 2: 12-20. PMID 20640793 DOI: 10.1007/s12539-010-0097-7  0.92
2010 Piquemal JP, Salahub D. Editorial: special issue on quantum mechanical modeling of biological systems. Interdisciplinary Sciences, Computational Life Sciences. 2: 1-2. PMID 20640792 DOI: 10.1007/s12539-010-0001-5  0.92
2010 de la Lande A, Babcock NS, Rezác J, Sanders BC, Salahub DR. Surface residues dynamically organize water bridges to enhance electron transfer between proteins. Proceedings of the National Academy of Sciences of the United States of America. 107: 11799-804. PMID 20547871 DOI: 10.1073/pnas.0914457107  0.92
2010 Lev B, Zhang R, de la Lande A, Salahub D, Noskov SY. The QM-MM interface for CHARMM-deMon. Journal of Computational Chemistry. 31: 1015-23. PMID 20027641 DOI: 10.1002/jcc.21387  0.92
2010 Goursot A, Mineva T, Bissig C, Gruenberg J, Salahub DR. Structure, dynamics, and energetics of lysobisphosphatidic acid (LBPA) isomers Journal of Physical Chemistry B. 114: 15712-15720. DOI: 10.1021/jp108361d  0.92
2010 Řezáč J, Salahub DR. Multilevel fragment-based approach (MFBA): A novel hybrid computational method for the study of large molecules Journal of Chemical Theory and Computation. 6: 91-99. DOI: 10.1021/ct900413s  0.92
2010 de la Lande A, Salahub DR. Derivation of interpretative models for long range electron transfer from constrained density functional theory Journal of Molecular Structure: Theochem. 943: 115-120. DOI: 10.1016/j.theochem.2009.11.012  0.92
2010 Janetzko F, Goursot A, Mineva T, Calaminici P, Flores-Moreno R, Köster AM, Salahub DR. Cluster structures: Bridging experiment and theory Science and Technology of Atomic, Molecular, Condensed Matter and Biological Systems. 1: 151-218. DOI: 10.1016/B978-0-444-53440-8.00004-5  0.92
2009 Zhu R, de la Lande A, Zhang R, Salahub DR. Exploring the molecular origin of the high selectivity of multisubunit RNA polymerases by stochastic kinetic models. Interdisciplinary Sciences, Computational Life Sciences. 1: 91-8. PMID 20640823 DOI: 10.1007/s12539-009-0031-3  0.92
2009 de la Lande A, Salahub D, Moliner V, Gérard H, Piquemal JP, Parisel O. Dioxygen activation by mononuclear copper enzymes: insights from a tripodal ligand mimicking their Cu(M) coordination sphere. Inorganic Chemistry. 48: 7003-5. PMID 19586039 DOI: 10.1021/ic900567z  0.92
2009 Wu W, Zhang R, Salahub DR. Nelfinavir: a magic bullet to annihilate cancer cells? Cancer Biology & Therapy. 8: 233-5. PMID 19333009  0.68
2009 Wu W, Zhang R, Salahub DR. Nelfinavir: A magic bullet to annihilate cancer cells? Cancer Biology and Therapy. 8: 229-231. DOI: 10.4161/cbt.8.3.7789  0.92
2009 Goursot A, Mineva T, Krishnamurty S, Salahub DR. Structural analysis of phosphatidyl choline lipids and glycerol precursors Canadian Journal of Chemistry. 87: 1261-1267. DOI: 10.1139/V09-056  0.92
2009 Řezáč J, Fanfrlík J, Salahub D, Hobza P. Semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms reliably describes various types of noncovalent complexes Journal of Chemical Theory and Computation. 5: 1749-1760. DOI: 10.1021/ct9000922  0.92
2008 Krishnamurty S, Stefanov M, Mineva T, Bégu S, Devoisselle JM, Goursot A, Zhu R, Salahub DR. Lipid thermodynamics: Melting is molecular Chemphyschem. 9: 2321-2324. PMID 18924197 DOI: 10.1002/cphc.200800511  0.92
2008 Zhu R, Salahub D. Delay stochastic simulation of single-gene expression reveals a detailed relationship between protein noise and mean abundance Febs Letters. 582: 2905-2910. PMID 18656472 DOI: 10.1016/j.febslet.2008.07.028  0.92
2008 Janetzko F, Köster AM, Salahub DR. Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods. The Journal of Chemical Physics. 128: 024102. PMID 18205438 DOI: 10.1063/1.2817582  0.96
2008 Janetzko F, Köster AM, Salahub DR. Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods Journal of Chemical Physics. 128. DOI: 10.1063/1.2817582  0.92
2008 Krishnamurty S, Stefanov M, Mineva T, Bégu S, Devoisselle JM, Goursot A, Zhu R, Salahub DR. Density functional theory-based conformational analysis of a phospholipid molecule (dimyristoyl phosphatidylcholine) Journal of Physical Chemistry B. 112: 13433-13442. DOI: 10.1021/jp804934d  0.92
2008 Zhu R, Janetzko F, Zhang Y, Van Duin ACT, Goddard WA, Salahub DR. Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations Theoretical Chemistry Accounts. 120: 479-489. DOI: 10.1007/s00214-008-0440-9  0.92
2007 Zhu R, Ribeiro AS, Salahub D, Kauffman SA. Studying genetic regulatory networks at the molecular level: delayed reaction stochastic models. Journal of Theoretical Biology. 246: 725-45. PMID 17350653 DOI: 10.1016/j.jtbi.2007.01.021  0.92
2007 Jurečka P, Černý J, Hobza P, Salahub DR. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations Journal of Computational Chemistry. 28: 555-569. PMID 17186489 DOI: 10.1002/jcc.20570  0.92
2007 Zhu R, Salahub DR. Mechanisms of nucleotidyl transfer catalyzed by the yeast RNA polymerase II Aip Conference Proceedings. 963: 104-110. DOI: 10.1063/1.2826996  0.92
2007 Zhang Y, Salahub DR. A reparametrization of a meta-GGA exchange-correlation functional with improved descriptions of van der Waals interactions Chemical Physics Letters. 436: 394-399. DOI: 10.1016/j.cplett.2007.01.074  0.92
2007 Zhang Y, Vela A, Salahub DR. Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation Theoretical Chemistry Accounts. 118: 693-707. DOI: 10.1007/s00214-007-0347-x  0.92
2006 Chermette H, Daul CA, Salahub DR, Weber J. Annick Leray-Goursot Journal of Molecular Structure: Theochem. 762: vi-viii. DOI: 10.1016/j.theochem.2005.11.021  0.92
2005 Salahub DR, Goursot A, Weber J, Köster AM, Vela A. Applied density functional theory and the deMon codes 1964-2004 Theory and Applications of Computational Chemistry. 1079-1097. DOI: 10.1016/B978-044451719-7/50081-0  0.92
2005 Goursot A, Fischer G, Lovallo CC, Salahub DR. Dissociation, solvation, and dynamics of HBr in small water clusters Theoretical Chemistry Accounts. 114: 115-123. DOI: 10.1007/s00214-005-0651-2  0.92
2004 Gresh N, Kafafi SA, Truchon JF, Salahub DR. Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study. Journal of Computational Chemistry. 25: 823-34. PMID 15011254 DOI: 10.1002/jcc.20012  0.92
2003 Sirois S, Proynov EI, Truchon JF, Tsoukas CM, Salahub DR. A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft. Journal of Computational Chemistry. 24: 1110-9. PMID 12759910 DOI: 10.1002/jcc.10176  0.92
2003 Chrétien S, Salahub DR. Kohn-Sham density-functional study of the formation of benzene from acetylene on iron clusters, Fe/Fen + (n=1-4) Journal of Chemical Physics. 119: 12291-12300. DOI: 10.1063/1.1626626  0.92
2003 Chrétien S, Salahub DR. Kohn-Sham density-functional study of the adsorption of acetylene and vinylidene on iron clusters, Fen/Fen + (n=1-4) Journal of Chemical Physics. 119: 12279-12290. DOI: 10.1063/1.1626625  0.92
2003 Iftimie R, Salahub D, Schofield J. An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution Journal of Chemical Physics. 119: 11285-11297. DOI: 10.1063/1.1622653  0.92
2003 Fadda E, Casida ME, Salahub DR. NMR shieldings from sum-over-states density-functional-perturbation theory: Further testing of the "Loc.3" approximation Journal of Chemical Physics. 118: 6758-6768. DOI: 10.1063/1.1561047  0.92
2003 Calaminici P, Köster AM, Salahub DR. Negative ion photoelectron spectra simulation of V3O from a density functional study Journal of Chemical Physics. 118: 4913-4919. DOI: 10.1063/1.1545775  0.92
2003 Fadda E, Casida ME, Salahub DR. 14,15N NMR shielding constants from density functional theory Journal of Physical Chemistry A. 107: 9924-9930. DOI: 10.1021/jp0346099  0.92
2003 Martínez A, Simard B, Salahub DR. Interaction of Y, Y2, Mo, and Mo2 with NH3. A density functional study Journal of Physical Chemistry A. 107: 4136-4140. DOI: 10.1021/jp0222402  0.92
2003 Moon S, Patchkovskii S, Salahub DR. QM/MM calculations of EPR hyperfine coupling constants in blue copper proteins Journal of Molecular Structure: Theochem. 632: 287-295. DOI: 10.1016/S0166-1280(03)00306-3  0.92
2003 Haras A, Witko M, Salahub DR, Duarte HA. Chemical nature of point defects at the (VO)2P2O7(1 0 0) surface Surface Science. 538: 160-170. DOI: 10.1016/S0039-6028(03)00725-8  0.92
2003 Vedernikova I, Salahub D, Proynov E. DFT study of hyperconjugation effects on the charge distribution in pyrogallol Journal of Molecular Structure: Theochem. 663: 59-71. DOI: 10.1016/j.theochem.2003.08.138  0.92
2003 Fadda E, Casida ME, Salahub DR. Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: "Loc.3" approximation International Journal of Quantum Chemistry. 91: 67-83. DOI: 10.1002/qua.10434  0.92
2002 Hamel S, Casida ME, Salahub DR. Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction Journal of Chemical Physics. 116: 8276-8291. DOI: 10.1063/1.1467900  0.92
2002 Wei D, Truchon JF, Sirois S, Salahub D. Solvation of formic acid and proton transfer in hydrated clusters Journal of Chemical Physics. 116: 6028-6038. DOI: 10.1063/1.1458543  0.92
2002 Hamel S, Duffy P, Casida ME, Salahub DR. Kohn-Sham orbitals and orbital energies: Fictitious constructs but good approximations all the same Journal of Electron Spectroscopy and Related Phenomena. 123: 345-363. DOI: 10.1016/S0368-2048(02)00032-4  0.92
2002 Haras A, Duarte HA, Salahub DR, Witko M. Changes of local electronic structure of perfect (VO)2P2O7(1 0 0) surface in response to oxygen vacancy formation: Effect of electron trapping Surface Science. 513: 367-380. DOI: 10.1016/S0039-6028(02)01781-8  0.92
2002 Chrétien S, Salahub DR. Kohn-Sham density-functional study of low-lying states of the iron clusters Fen +/Fen/Fen - (n = 1-4) Physical Review B - Condensed Matter and Materials Physics. 66: 1554251-15542512.  0.92
2001 Wei D, Guo H, Salahub DR. Conformational dynamics of an alanine dipeptide analog: An ab initio molecular dynamics study Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 64: 011907/1-011907/4. PMID 11461288  0.92
2001 Hamel S, Casida ME, Salahub DR. Assessment of the quality of orbital energies in resolution-of-the-identity Hartree-Fock calculations using deMon auxiliary basis sets Journal of Chemical Physics. 114: 7342-7350. DOI: 10.1063/1.1358865  0.92
2001 Calaminici P, Köster AM, Carrington T, Roy PN, Russo N, Salahub DR. V3: Structure and vibrations from density functional theory, Franck-Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum Journal of Chemical Physics. 114: 4036-4044. DOI: 10.1063/1.1337859  0.92
2001 Martínez A, Calaminici P, Köster AM, Salahub DR. Bonding in Nb3O, Nb3S and Nb3Se: A topological analysis of the electrostatic potential Journal of Chemical Physics. 114: 819-825. DOI: 10.1063/1.1327262  0.92
2001 Vedernikova I, Claeysa M, Salahub DR, Casida ME. Excitation processes in alkali-cationized esters: A molecular orbital study International Journal of Mass Spectrometry. 210: 21-30. DOI: 10.1016/S1387-3806(01)00409-2  0.92
2001 Guo H, Salahub DR. Origin of the high basicity of 2,7-dimethoxy-1,-8-bis(dimethylamino)naphthalene: Implications for enzyme catalysis Journal of Molecular Structure: Theochem. 547: 113-118. DOI: 10.1016/S0166-1280(01)00463-8  0.92
2001 Haras A, Witko M, Salahub DR, Hermann K, Tokarz R. Electronic properties of the VO2(011) surface: Density functional cluster calculations Surface Science. 491: 77-87.  0.92
2000 Proynov E, Chermette H, Salahub DR. New τ-dependent correlation functional combined with a modified Becke exchange Journal of Chemical Physics. 113: 10013-10027. DOI: 10.1063/1.1321309  0.92
2000 Casida ME, Salahub DR. Asymptotic correction approach to improving approximate exchange-correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra Journal of Chemical Physics. 113: 8918-8935. DOI: 10.1063/1.1319649  0.92
2000 Iftimie R, Salahub D, Wei D, Schofield J. Using a classical potential as an efficient importance function for sampling from an ab initio potential Journal of Chemical Physics. 113: 4852-4862. DOI: 10.1063/1.1289534  0.92
2000 Haslett TL, Fedrigo S, Bosnick K, Moskovits M, Duarte HA, Salahub D. Binary iron-dinitrogen compounds synthesized by co-deposition of mass- selected Fe, Fe2, and Fe3 with N2 Journal of the American Chemical Society. 122: 6039-6044. DOI: 10.1021/ja993911l  0.92
2000 Guan J, Casida ME, Salahub DR. Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules Journal of Molecular Structure: Theochem. 527: 229-244. DOI: 10.1016/S0166-1280(00)00496-6  0.92
2000 Guo H, Gresh N, Roques BP, Salahub DR. Many-body effects in systems of peptide hydrogen-bonded networks and their contributions to ligand binding: A comparison of the performances of DFT and polarizable molecular mechanics Journal of Physical Chemistry B. 104: 9746-9754.  0.92
2000 Wei D, Proynov EI, Milet A, Salahub DR. Solvation of the hydroxide anion: A combined DFT and molecular dynamics study Journal of Physical Chemistry A. 104: 2384-2395.  0.92
2000 Salahub DR. From Xα-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on "chemical bonding of a molecular transition-metal ion in a crystalline environment" Theoretical Chemistry Accounts. 103: 311-312.  0.92
2000 Vedernikova I, Proynov E, Salahub D, Haemers A. Local Atomic and Orbital Reactivity Indices from Density Functional Calculations for Hydrogen-Bonded 1,2-Dihydroxybenzene International Journal of Quantum Chemistry. 77: 161-173.  0.92
1999 Gresh N, Guo H, Salahub DR, Roques BP, Kafaf SA. Critical role of anisotropy for the dimerization energies of two protein-protein recognition motifs: cis-n-methylacetamide versus a β-sheet conformer of alanine dipeptide. A joint ab initio, density functional theory, and molecular mechanics investigation Journal of the American Chemical Society. 121: 7885-7894. DOI: 10.1021/ja9742489  0.92
1999 Salahub DR, Chrétien S, Milet A, Proynov EI. Performance of density functional for transition states Acs Symposium Series. 721: 20-32.  0.92
1999 Andrés Cisneros G, Castro M, Salahub DR. DFT study of the structural and electronic properties of small Nin (n = 2-4) clusters International Journal of Quantum Chemistry. 75: 847-861.  0.92
1999 Rochefort A, Avouris P, Lesage F, Salahub DR. Electrical and mechanical properties of distorted carbon nanotubes Physical Review B - Condensed Matter and Materials Physics. 60: 13824-13830.  0.92
1999 Duarte HA, Salahub DR, Haslett T, Moskovits M. Fe(N2)n (n = 1-5): Structure, bonding, and vibrations from density functional theory Inorganic Chemistry. 38: 3895-3903.  0.92
1999 Duarte HA, Salahub DR. NO adsorption on Pd clusters. A density functional study Topics in Catalysis. 9: 123-133.  0.92
1999 Leboeuf M, Köster AM, Jug K, Salahub DR. Topological analysis of the molecular electrostatic potential Journal of Chemical Physics. 111: 4893-4905.  0.92
1999 Valerio G, Goursot A, Vetrivel R, Salahub DR. Prediction of 29Si MAS NMR chemical shifts in zeolites using density functional theory Microporous and Mesoporous Materials. 30: 111-117.  0.92
1999 Cromp B, Carrington T, Salahub DR, Malkina OL, Malkin VG. Effect of rotation and vibration on nuclear magnetic resonance chemical shifts: Density functional theory calculations Journal of Chemical Physics. 110: 7153-7159.  0.92
1999 Rochefort A, Salahub DR, Avouris P. Effects of finite length on the electronic structure of carbon nanotubes Journal of Physical Chemistry B. 103: 641-646.  0.92
1998 Duarte HA, Proynov E, Salahub DR. Density functional study of the NO dimer using GGA and LAP functionals Journal of Chemical Physics. 109: 26-35. DOI: 10.1063/1.476561  0.92
1998 Valerio G, Goursot A, Vetrivel R, Malkina O, Malkin V, Salahub DR. Calculation of 29Si and 27Al MAS NMR chemical shifts in zeolite-β using density functional theory: Correlation with lattice structure Journal of the American Chemical Society. 120: 11426-11431. DOI: 10.1021/ja980903g  0.92
1998 Guo H, Salahub DR. Cooperative hydrogen bonding and enzyme catalysis Angewandte Chemie - International Edition. 37: 2985-2990. DOI: 10.1002/(SICI)1521-3773(19981116)37:21<2985::AID-ANIE2985>3.0.CO;2-8  0.92
1998 Gresh N, Tiraboschi G, Salahub DR. Conformational properties of a model alanyl dipeptide and of alanine- derived oligopeptides: Effects of solvation in water and in organic solvents - A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation Biopolymers. 45: 405-425. DOI: 10.1002/(SICI)1097-0282(199805)45:6<405::AID-BIP1>3.0.CO;2-T  0.92
1998 Casida ME, Casida KC, Salahub DR. Excited-state potential energy curves from time-dependent density-functional theory: A cross section of Formaldehyde's 1A1 manifold International Journal of Quantum Chemistry. 70: 919-924.  0.92
1998 Wei D, Salahub DR. Density Functional Theory Ab Initio Molecular Dynamics and Combined Density Functional Theory and Molecular Dynamics Simulations Acs Symposium Series. 712: 159-169.  0.92
1998 Rochefort A, Salahub DR, Avouris P. The effect of structural distortions on the electronic structure of carbon nanotubes Chemical Physics Letters. 297: 45-50.  0.92
1998 Martínez A, Jamorski C, Medina G, Salahub DR. Molecular versus dissociative chemisorption of nitric oxide on Co2 and Co3 (neutral and cationic). A density functional study Journal of Physical Chemistry A. 102: 4643-4651.  0.92
1998 Casida ME, Jamorski C, Casida KC, Salahub DR. Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold Journal of Chemical Physics. 108: 4439-4449.  0.92
1998 Duarte HA, Salahub DR. Embedded cluster model for chemisorption using density functional calculations: Oxygen adsorption on the Al(100) surface Journal of Chemical Physics. 108: 743-756.  0.92
1997 Berard DR, Wei D, Salahub DR. Towards a density functional treatment of chemical reactions in complex media Pacific Symposium On Biocomputing. Pacific Symposium On Biocomputing. 51-61. PMID 9390279  0.92
1997 Proynov EI, Sirois S, Salahub DR. Extension of the LAP functional to include parallel spin correlation International Journal of Quantum Chemistry. 64: 427-446.  0.92
1997 Martínez A, Vela A, Salahub DR. Achieving reliability of calculations for flat potential surfaces in density functional theory: The case of Al4 and Al4 +1 International Journal of Quantum Chemistry. 63: 301-311.  0.92
1997 Eriksson LA, Malkina OL, Malkin VG, Salahub DR. Investigation of mössbauer parameters for a set of iodine compounds using gradient-corrected density functional theory International Journal of Quantum Chemistry. 63: 575-583.  0.92
1997 Sirois S, Proynov EI, Nguyen DT, Salahub DR. Hydrogen-bonding in glycine and malonaldehyde: Performance of the Lap1 correlation functional Journal of Chemical Physics. 107: 6770-6781.  0.92
1997 Yang DS, Zgierski MZ, Bérces A, Hackett PA, Martinez A, Salahub DR. The structure of triniobium dinitride from zero electron kinetic energy photoelectron spectroscopy and density functional calculations Chemical Physics Letters. 277: 71-78.  0.92
1997 Nguyen DT, Scheiner AC, Andzelm JW, Sirois S, Salahub DR, Hagler AT. A density functional study of the glycine molecule: Comparison with post-Hartree - Fock calculations and experiment Journal of Computational Chemistry. 18: 1609-1631.  0.92
1997 Duarte HA, Salahub DR. NO/Ni, NO/Ni2, and (NO)2/Ni2 interactions. A density functional study Journal of Physical Chemistry B. 101: 7464-7471.  0.92
1997 Castro M, Jamorski C, Salahub DR. Structure, bonding, and magnetism of small Fen, Con, and Nin clusters, n ≤ 5 Chemical Physics Letters. 271: 133-142.  0.92
1997 Blanchet C, Duarte HA, Salahub DR. Density functional study of mononitrosyls of first-row transition-metal atoms Journal of Chemical Physics. 106: 8778-8787.  0.92
1997 Jamorski C, Martinez A, Castro M, Salahub DR. Structure and properties of cobalt clusters up to the tetramer: A density-functional study Physical Review B - Condensed Matter and Materials Physics. 55: 10905-10921.  0.92
1997 Wei D, Salahub DR. Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing Journal of Chemical Physics. 106: 6086-6094.  0.92
1997 Leboeuf M, Köster AM, Salahub DR. Approximation of the molecular electrostatic potential in a gaussian density functional method Theoretical Chemistry Accounts. 96: 23-30.  0.92
1997 Martínez A, Köster AM, Salahub DR. Reaction of a Mo atom with H2, N2, and O2: A density functional study Journal of Physical Chemistry A. 101: 1532-1541.  0.92
1996 D'Aprano G, Proynov E, Lebœuf M, Leclerc M, Salahub DR. Spin densities and polymerizabilities of aniline derivatives deduced from density functional calculations Journal of the American Chemical Society. 118: 9736-9742. DOI: 10.1021/ja953819z  0.92
1996 Köster AM, Leboeuf M, Salahub DR. Molecular electrostatic potentials from density functional theory Theoretical and Computational Chemistry. 3: 105-142. DOI: 10.1016/S1380-7323(96)80042-2  0.92
1996 Malkin VG, Malkina OL, Salahub DR. Spin-orbit correction to NMR shielding constants from density functional theory Chemical Physics Letters. 261: 335-345. DOI: 10.1016/0009-2614(96)00988-8  0.92
1996 Kaupp M, Malkin VG, Malkina OL, Salahub DR. Ab initio ECP/DFT calculation and interpretation of carbon and oxygen NMR chemical shift tensors in transition-metal carbonyl complexes Chemistry - a European Journal. 2: 24-30. DOI: 10.1002/chem.19960020108  0.92
1996 Calaminici P, Kosten AM, Russo N, Salahub DR. A density functional study of small copper clusters: Cun (n≥5) Journal of Chemical Physics. 105: 9546-9556.  0.92
1996 Jamorski C, Casida ME, Salahub DR. Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study Journal of Chemical Physics. 104: 5134-5147.  0.92
1996 Yang DS, Zgierski MZ, Bérces A, Hackett PA, Roy PN, Martinez A, Carrington T, Salahub DR, Fournier R, Pang T, Chen C. Vibrational and geometric structures of Nb3C2 and Nb3C2 + from pulsed field ionization-zero electron kinetic energy photoelectron spectra and density functional calculations Journal of Chemical Physics. 105: 10663-10671.  0.92
1996 Casida ME, Jamorski C, Bohr F, Guan J, Salahub DR. Optical Properties from Density-Functional Theory Acs Symposium Series. 628: 145-163.  0.92
1996 Malkina OL, Salahub DR, Malkin VG. Nuclear magnetic resonance spin-spin coupling constants from density functional theory: Problems and results Journal of Chemical Physics. 105: 8793-8800.  0.92
1996 Malkin VG, Malkina OL, Salahub DR. Comment on "Density functional calculation of nuclear magnetic resonance chemical shifts" [J. Chem. Phys. 102, 2806 (1995)] Journal of Chemical Physics. 104: 1163-1164.  0.92
1996 Ruiz E, Salahub DR, Vela A. Charge-transfer complexes: Stringent tests for widely used density functionals Journal of Physical Chemistry. 100: 12265-12276.  0.92
1996 Rochefort A, McBreen PH, Salahub DR. Bond selectivity in the dissociative adsorption of c-CH2N2 on single crystals: A comparative DFT-LSD investigation for Pd(110) and Cu(110) Surface Science. 347: 11-24.  0.92
1995 Guan J, Casida ME, Köster AM, Salahub DR. All-electron local and gradient-corrected density-functional calculations of Nan dipole polarizabilities for n=1-6. Physical Review. B, Condensed Matter. 52: 2184-2200. PMID 9981295 DOI: 10.1103/PhysRevB.52.2184  0.92
1995 Malkin VG, Malkina OL, Eriksson LA, Salahub DR. The calculation of NMR and ESR spectroscopy parameters using density functional theory Theoretical and Computational Chemistry. 2: 273-347. DOI: 10.1016/S1380-7323(05)80039-1  0.92
1995 Kobayashi H, Salahub DR, Ito T. Density functional study on the reaction of CO molecules with MgO surfaces Catalysis Today. 23: 357-364. DOI: 10.1016/0920-5861(94)00149-V  0.92
1995 Bureau C, Defranceschi M, Delhalle J, Lécayon G, Salahub DR. Electrostatic fields E(r) created in the vicinity of cluster-modelled nickel surfaces, using DFT densities Journal of Molecular Structure: Theochem. 330: 279-285. DOI: 10.1016/0166-1280(94)03851-B  0.92
1995 Andzelm JW, Nguyen DT, Eggenberger R, Salahub DR, Hagler AT. Applications of the adiabatic connection method to conformational equilibria and reactions involving formic acid Computers and Chemistry. 19: 145-154. DOI: 10.1016/0097-8485(95)00020-S  0.92
1995 Woolf TB, Malkin VG, Malkina OL, Salahub DR, Roux B. The backbone 15N chemical shift tensor of the gramicidin channel. A molecular dynamics and density functional study Chemical Physics Letters. 239: 186-194. DOI: 10.1016/0009-2614(95)00424-3  0.92
1995 Proynov EI, Vela A, Salahub DR. Nonlocal correlation functional involving the Laplacian of the density (Chem. Phys. Letters 230 (1994) 419) (PII:0009-2614(94)01189-3) Chemical Physics Letters. 234: 462. DOI: 10.1016/0009-2614(95)00113-I  0.92
1995 Kaupp M, Malkin VG, Malkina OL, Salahub DR. Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory Chemical Physics Letters. 235: 382-388. DOI: 10.1016/0009-2614(95)00108-G  0.92
1995 Goursot A, Malrieu JP, Salahub DR. Bonding in C2 and Be2: Broken symmetry and correlation in DFT solutions Theoretica Chimica Acta. 91: 225-236. DOI: 10.1007/BF01114989  0.92
1995 Dunbar RC, McMahon TB, Thölmann D, Tonner DS, Salahub DR, Wei D. Zero-pressure thermal-radiation-induced dissociation of gas-phase cluster ions: Comparison of theory and experiment for (H2O)2Cl- and (H2O)3C- Journal of the American Chemical Society. 117: 12819-12825.  0.92
1995 Leboeuf M, Russo N, Salahub DR, Toscano M. A density functional study of borane and alane monoammoniate (BH 3NH3,AlH3NH3) The Journal of Chemical Physics. 103: 7408-7413.  0.92
1995 Yang DS, Zgierski MZ, Rayner DM, Hackett PA, Martinez A, Salahub DR, Roy PN, Carrington T. The structure of Nb3O and Nb3O+ determined by pulsed field ionization-zero electron kinetic energy photoelectron spectroscopy and density functional theory The Journal of Chemical Physics. 103: 5335-5342.  0.92
1995 Malkin VG, Malkina OL, Salahub DR. Influence of intermolecular interactions on the 13C NMR shielding tensor in solid α-glycine Journal of the American Chemical Society. 117: 3294-3295.  0.92
1995 Kaupp M, Malkin VG, Malkina OL, Salahub DR. Scalar relativistic effects on 17O NMR chemical shifts in transition-metal oxo complexes. An ab initio ECP/DFT study Journal of the American Chemical Society. 117: 1851-1852.  0.92
1995 Ruiz E, Salahub DR, Vela A. Defining the domain of density functionals: Charge-transfer complexes Journal of the American Chemical Society. 117: 1141-1142.  0.92
1994 Proynov EI, Salahub DR. Simple but efficient correlation functional from a model pair-correlation function Physical Review B. 49: 7874-7886. DOI: 10.1103/PhysRevB.49.7874  0.92
1994 Castro M, Salahub DR. Density-functional calculations for small iron clusters: Fen, Fen+, and Fen- for n5 Physical Review B. 49: 11842-11852. DOI: 10.1103/PhysRevB.49.11842  0.92
1994 Duffy P, Chong DP, Casida ME, Salahub DR. Assessment of Kohn-Sham density-functional orbitals as approximate Dyson orbitals for the calculation of electron-momentum-spectroscopy scattering cross sections Physical Review A. 50: 4707-4728. DOI: 10.1103/PhysRevA.50.4707  0.92
1994 Proynov EI, Vela A, Salahub DR. Gradient-free exchange-correlation functional beyond the local-spin-density approximation Physical Review A. 50: 3766-3774. DOI: 10.1103/PhysRevA.50.3766  0.92
1994 Kobayashi H, Salahub DR, Ito T. 2.18 Quantum Chemical Study on Reactions of Small Molecules on Various MgO Surfaces Studies in Surface Science and Catalysis. 90: 233-243. DOI: 10.1016/S0167-2991(08)61825-X  0.92
1994 Baba MF, Mijoule C, Godbout N, Salahub DR. Coadsorption of K and CO on Pd clusters: a density functional study Surface Science. 316: 349-358. DOI: 10.1016/0039-6028(94)91227-0  0.92
1994 Rogemond F, Chermette H, Salahub DR. Analysis and assignment of the optical absorption transitions in CuCl2 with Gaussian density functional calculations Chemical Physics Letters. 219: 228-236. DOI: 10.1016/0009-2614(94)87050-0  0.92
1994 Malkin VG, Malkina OL, Salahub DR. Calculation of spin-spin coupling constants using density functional theory Chemical Physics Letters. 221: 91-99. DOI: 10.1016/0009-2614(94)87023-3  0.92
1994 Wei D, Salahub DR. A combined density functional and molecular dynamics simulation of a quantum water molecule in aqueous solution Chemical Physics Letters. 224: 291-296. DOI: 10.1016/0009-2614(94)00540-0  0.92
1994 Kobayashi H, Salahub DR, Ito T. Dissociative adsorption of hydrogen molecule on MgO surfaces studied by the density functional method Journal of Physical Chemistry. 98: 5487-5492.  0.92
1994 Eriksson LA, Malkina OL, Malkin VG, Salahub DR. The hyperfine structures of small radicals from density functional calculations The Journal of Chemical Physics. 100: 5066-5075.  0.92
1994 Castro M, Salahub DR, Fournier R. A density functional study of FeCO, FeCO-, and FeCO+ The Journal of Chemical Physics. 100: 8233-8239.  0.92
1994 Wei D, Salahub DR. Hydrated proton clusters and solvent effects on the proton transfer barrier: A density functional study The Journal of Chemical Physics. 101: 7633-7642.  0.92
1994 Martínez A, Vela A, Salahub DR, Calaminici P, Russo N. Aluminum clusters. A comparison between all electron and model core potential calculations The Journal of Chemical Physics. 101: 10677-10685.  0.92
1994 Stirling A, Pápai I, Mink J, Salahub DR. Density functional study of nitrogen oxides The Journal of Chemical Physics. 100: 2910-2923.  0.92
1994 Malkin VG, Malkina OL, Casida ME, Salahub DR. Nuclear magnetic resonance shielding tensors calculated with a sum-over-states density functional perturbation theory Journal of the American Chemical Society. 116: 5898-5908.  0.92
1993 Pedocchi L, Russo N, Salahub DR. Core-level shifts from density-functional computations Physical Review B. 47: 12992-12994. DOI: 10.1103/PhysRevB.47.12992  0.92
1993 Castro M, Salahub DR. Theoretical study of the structure and binding of iron clusters: Fen (n≤5) Physical Review B. 47: 10955-10958. DOI: 10.1103/PhysRevB.47.10955  0.92
1993 Goodwin L, Salahub DR. Density-functional study of niobium clusters Physical Review A. 47: R774-R777. DOI: 10.1103/PhysRevA.47.R774  0.92
1993 Goursot A, Pápai I, Salahub DR. Theoretical Study of CO Chemisorption on Rh and Pd Clusters Studies in Surface Science and Catalysis. 75: 1547-1550. DOI: 10.1016/S0167-2991(08)64476-6  0.92
1993 Kobayashi H, St. Amant A, Salahub DR, Ito T. Molecular Orbital Study of the Chemisorption of Small Molecules on MgO Surfaces Studies in Surface Science and Catalysis. 75: 2527-2530. DOI: 10.1016/S0167-2991(08)64341-4  0.92
1993 Brocławik E, Salahub DR. Density functional theory and quantum chemistry: Metals and metal oxides Journal of Molecular Catalysis. 82: 117-129. DOI: 10.1016/0304-5102(93)80028-S  0.92
1993 Ye X, Kreuzer HJ, Salahub DR. Theory of field adsorption of hydrogen Applied Surface Science. 67: 1-8. DOI: 10.1016/0169-4332(93)90285-J  0.92
1993 Pápai I, Ushio J, Salahub DR. Chemisorption of formate and acetate on cluster models of Rh and bimetallic RhSn clusters Surface Science Letters. 282: A208. DOI: 10.1016/0039-6028(93)90932-A  0.92
1993 Malkin VG, Malkina OL, Salahub DR. Calculations of NMR shielding constants beyond uncoupled density functional theory. IGLO approach Chemical Physics Letters. 204: 87-95. DOI: 10.1016/0009-2614(93)85609-R  0.92
1993 Malkin VG, Malkina OL, Salahub DR. Calculations of NMR shielding constants by uncoupled density functional theory Chemical Physics Letters. 204: 80-86. DOI: 10.1016/0009-2614(93)85608-Q  0.92
1993 Pápai I, Mink J, Fournier R, Salahub DR. Singlet- and triplet-state Ni(C2H4): A density functional study Journal of Physical Chemistry. 97: 9986-9991.  0.92
1993 Eriksson LA, Malkin VG, Malkina OL, Salahub DR. Density functional calculations of isotropic hyperfine coupling constants of radical cations The Journal of Chemical Physics. 99: 9756-9763.  0.92
1992 Ushio J, Papai I, St-Amant A, Salahub DR. Vibrational analysis of formate adsorbed on Ni(110): LCGTO-MCP-LSD study Surface Science. 262: L134-L138. DOI: 10.1016/0039-6028(92)90122-M  0.92
1992 Pápai I, Goursot A, St-Amant A, Salahub DR. Molecular structure of mono- and dicarbonyls of rhodium and palladium Theoretica Chimica Acta. 84: 217-235. DOI: 10.1007/BF01113209  0.92
1992 Sim F, St-Amant A, Papai I, Salahub DR. Gaussian density functional calculations on hydrogen-bonded systems Journal of the American Chemical Society. 114: 4391-4400.  0.92
1992 Goursot A, Papal I, Salahub DR. Density functional study of CO chemisorption on model clusters of Rh and Pd: A comparative analysis of the site selection Journal of the American Chemical Society. 114: 7452-7458.  0.92
1991 Mlynarski P, Salahub DR. Self-consistent implementation of nonlocal exchange and correlation in a Gaussian density-functional method Physical Review B. 43: 1399-1410. DOI: 10.1103/PhysRevB.43.1399  0.92
1991 Mijoule C, Bouteiller Y, Salahub DR. Density functional calculation of the vibrational stretching mode of CO coadsorbed with ammonia on palladium clusters Surface Science. 253: 375-385. DOI: 10.1016/0039-6028(91)90608-U  0.92
1991 Fournier R, Salahub DR. Effect of oxygen chemisorption on the magnetism of small nickel clusters Surface Science. 245: 263-279. DOI: 10.1016/0039-6028(91)90029-R  0.92
1991 Goursot A, Coq B, de Ménorval LC, Tazi T, Figueras F, Salahub DR. Topological segregation in small bimetallic particles Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 19: 367-370. DOI: 10.1007/BF01448330  0.92
1991 Mlynarski P, Salahub DR. Local and nonlocal density functional study of Ni4 and Ni 5 clusters. Models for the chemisorption of hydrogen on (111) and (100) nickel surfaces Journal of Chemical Physics. 95: 6050-6056.  0.92
1991 Sim F, Salahub DR, Chin S, Dupuis M. Gaussian density functional calculations on the allyl and polyene radicals: C3H5 to C11H13 The Journal of Chemical Physics. 95: 4317-4326.  0.92
1991 Coq B, Goursot A, Tazi T, Figuéras F, Salahub DR. Site segregation in small rhodium bimetallic aggregates: A combined catalytic and quantum chemical study Journal of the American Chemical Society. 113: 1485-1492.  0.92
1990 Russier V, Salahub DR, Mijoule C. Theoretical determination of work functions and adsorption energies of atoms on metal surfaces from small-cluster calculations: A local-spin-density approach Physical Review B. 42: 5046-5056. DOI: 10.1103/PhysRevB.42.5046  0.92
1990 Andzelm J, Rochefort A, Russo N, Salahub DR. Interaction of atomic hydrogen with cluster models of Pd, Rh and bimetallic PdSn and RhSn catalysts Surface Science. 235: L319-L323. DOI: 10.1016/0039-6028(90)90780-C  0.92
1990 Papai I, St-Amant A, Salahub DR. Calculation of normal frequencies of adsorbed molecules by the LCGTO-MCP-LSD method Surface Science. 240: L604-L608. DOI: 10.1016/0039-6028(90)90724-M  0.92
1990 Papai I, Salahub DR, Mijoule C. An LCGTO-MCP-LSD study of the (2 × 1) H-covered Pd(110) surface Surface Science. 236: 241-249. DOI: 10.1016/0039-6028(90)90471-J  0.92
1990 Fournier R, Salahub DR. Chemisorption and magnetization: a bond order-rigid band model Surface Science. 238: 330-340. DOI: 10.1016/0039-6028(90)90091-L  0.92
1990 St-Amant A, Salahub DR. New algorithm for the optimization of geometries in local density functional theory Chemical Physics Letters. 169: 387-392. DOI: 10.1016/0009-2614(90)87064-X  0.92
1990 Peluso A, Salahub DR, Goursot A. Bis(phosphine)nickelacyclopentane: An investigation by local spin density theory Inorganic Chemistry. 29: 1544-1549.  0.92
1990 Fournier R, Andzelm J, Goursot A, Russo N, Salahub DR. Electronic and magnetic properties of a carbon atom chemisorbed on model clusters simulating the (100) surface of nickel The Journal of Chemical Physics. 93: 2919-2926.  0.92
1990 Rochefort A, Andzelm J, Russo N, Salahub DR. Chemisorption and diffusion of atomic hydrogen in and on cluster models of Pd, Rh, and bimetallic PdSn, RhSn, and RhZn catalysts Journal of the American Chemical Society. 112: 8239-8247.  0.92
1989 Morin M, Salahub DR, Nour S, Mehadji C, Chermette H. Spin-orbit coupling in the local spin density-scattered wave method Chemical Physics Letters. 159: 472-478. DOI: 10.1016/0009-2614(89)87518-9  0.92
1989 Fournier R, Andzelm J, Salahub DR. Analytical gradient of the linear combination of Gaussian-type orbitals - Local spin density energy The Journal of Chemical Physics. 90: 6371-6377.  0.92
1988 Selmani A, Salahub DR, Yelon A. Interaction potential between a hydrogen atom and a silicon (100) surface Surface Science. 202: 269-276. DOI: 10.1016/0039-6028(88)90073-8  0.92
1988 Chiarello G, Andzelm J, Fournier R, Russo N, Salahub DR. Surface extended energy loss fine structure and local spin density investigation of carbidic carbon on the Ni(100) surface Surface Science. 202: L621-L626. DOI: 10.1016/0039-6028(88)90040-4  0.92
1988 Selmani A, Salahub DR. Local spin density calculations for XH3- and XH4-type molecules (X=C, Si, Ge and Sn) Chemical Physics Letters. 146: 465-468. DOI: 10.1016/0009-2614(88)87480-3  0.92
1988 Selmani A, Salahub DR. On the singlet-triplet splitting in SiH2, GeH2, and SnH2. Local-spin-density calculations The Journal of Chemical Physics. 89: 1529-1532.  0.92
1987 Russo N, Andzelm J, Salahub DR. LCGTO MP LSD calculations for the diatomics PdX (X = C, Si, Ge, Sn) Chemical Physics. 114: 331-338. DOI: 10.1016/0301-0104(87)85046-2  0.92
1987 Andzelm J, Russo N, Salahub DR. Model potential for As and LCGTO MP LSD calculation of geometry, electronic structure and photoelectron spectra for As2 and As4 Chemical Physics Letters. 142: 169-174. DOI: 10.1016/0009-2614(87)80916-8  0.92
1987 Andzelm J, Russo N, Salahub DR. Ground and excited states of group IVA diatomics from local-spin-density calculations: Model potentials for Si, Ge, and Sn The Journal of Chemical Physics. 87: 6562-6572.  0.92
1986 Raatz F, Salahub DR. Electronic and magnetic structure of CO on nickel clusters Surface Science. 176: 219-248. DOI: 10.1016/0039-6028(86)90173-1  0.92
1985 Selmani A, Sichel JM, Salahub DR. Chemisorption of O2 ON Ag(110): A molecular orbital cluster study Surface Science. 157: 208-232. DOI: 10.1016/0039-6028(85)90644-2  0.92
1985 Raatz F, Salahub DR. Support effects on the chemisorption of CO on small nickel clusters Surface Science. 156: 982-994. DOI: 10.1016/0039-6028(85)90274-2  0.92
1985 Salahub DR, Baykara NA. LCAO-local-spin-density calculations for V2 and Mn2 Surface Science. 156: 605-614. DOI: 10.1016/0039-6028(85)90231-6  0.92
1985 Andzelm J, Radzio E, Salahub DR. Model potential calculations for second-row transition metal molecules within the local-spin-density method The Journal of Chemical Physics. 83: 4573-4580.  0.92
1984 Baykara NA, McMaster BN, Salahub DR. LCAO lacal-spin-density and Xα calculations for Cr2 and Mo2 Molecular Physics. 52: 891-905. DOI: 10.1080/00268978400101641  0.92
1984 Raatz F, Salahub DR. Chemisorption and magnetism: CO on Ni clusters Surface Science. 146: L609-L615. DOI: 10.1016/0039-6028(84)90432-1  0.92
1983 Kaspar J, Salahub DR. Iron-cobalt alloys: Electronic and magnetic structure from SCF XASW cluster calculations Journal of Physics F: Metal Physics. 13: 311-332. DOI: 10.1088/0305-4608/13/2/008  0.92
1983 Pellegatti A, McMaster BN, Salahub DR. Electronic structure of potassium clusters (K9, K15, K27) by the SCF X α(LSD) SW method Chemical Physics. 75: 83-89. DOI: 10.1016/0301-0104(83)85010-1  0.92
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