| Year |
Citation |
Score |
| 2023 |
Hostaš J, Pérez-Becerra KO, Calaminici P, Barrios-Herrera L, Lourenço MP, Tchagang A, Salahub DR, Köster AM. How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2. The Journal of Chemical Physics. 159. PMID 37947508 DOI: 10.1063/5.0169409 |
0.559 |
|
| 2023 |
Lourenço MP, Herrera LB, Hostaš J, Calaminici P, Köster AM, Tchagang A, Salahub DR. QMLMaterial─A Quantum Machine Learning Software for Material Design and Discovery. Journal of Chemical Theory and Computation. PMID 37581570 DOI: 10.1021/acs.jctc.3c00566 |
0.495 |
|
| 2022 |
Lourenço MP, Hostaš J, Herrera LB, Calaminici P, Köster AM, Tchagang A, Salahub DR. GAMaterial-A genetic-algorithm software for material design and discovery. Journal of Computational Chemistry. PMID 36444916 DOI: 10.1002/jcc.27043 |
0.485 |
|
| 2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Salahub DR, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.61 |
|
| 2022 |
Lourenço MP, Herrera LB, Hostaš J, Calaminici P, Köster AM, Tchagang A, Salahub DR. Automatic structural elucidation of vacancies in materials by active learning. Physical Chemistry Chemical Physics : Pccp. PMID 36222106 DOI: 10.1039/d2cp02585j |
0.459 |
|
| 2022 |
Lourenço MP, Herrera LB, Hostaš J, Calaminici P, Köster AM, Tchagang A, Salahub DR. A new active learning approach for adsorbate-substrate structural elucidation in silico. Journal of Molecular Modeling. 28: 178. PMID 35654918 DOI: 10.1007/s00894-022-05173-0 |
0.474 |
|
| 2021 |
Delesma FA, Delgado-Venegas RI, Salahub DR, Del Campo JM, Pedroza-Montero JN, Calaminici P, Köster AM. Self-Consistent Auxiliary Density Perturbation Theory. Journal of Chemical Theory and Computation. 17: 6934-6946. PMID 34709812 DOI: 10.1021/acs.jctc.1c00713 |
0.56 |
|
| 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 |
0.506 |
|
| 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 |
0.774 |
|
| 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 |
0.599 |
|
| 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 |
0.521 |
|
| 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 |
0.464 |
|
| 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 |
0.507 |
|
| 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 |
0.505 |
|
| 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 |
0.479 |
|
| 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 |
0.343 |
|
| 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: 91-9. PMID 26614322 DOI: 10.1021/Ct900413S |
0.399 |
|
| 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 |
0.323 |
|
| 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 |
0.471 |
|
| 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: 1749-60. PMID 26610000 DOI: 10.1021/ct9000922 |
0.457 |
|
| 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 |
0.492 |
|
| 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 |
0.603 |
|
| 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 |
0.528 |
|
| 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 |
0.507 |
|
| 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 |
0.5 |
|
| 2004 |
Köster AM, Goursot A, Salahub DR. DeMON Comprehensive Coordination Chemistry Ii. 2: 681-685. DOI: 10.1016/B0-08-043748-6/01189-0 |
0.362 |
|
| 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 |
0.626 |
|
| 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 |
0.703 |
|
| 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 |
0.371 |
|
| 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 |
0.638 |
|
| 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 |
0.609 |
|
| 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 |
0.666 |
|
| 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 |
0.368 |
|
| 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 |
0.564 |
|
| 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 |
0.61 |
|
| 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 |
0.323 |
|
| 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 |
0.614 |
|
| 2002 |
Chrétien S, Salahub DR. Kohn-Sham density-functional study of low-lying states of the iron clustersFen+/Fen/Fen−(n=1–4) Physical Review B. 66. DOI: 10.1103/PhysRevB.66.155425 |
0.625 |
|
| 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 |
0.414 |
|
| 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 |
0.43 |
|
| 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 |
0.583 |
|
| 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 DOI: 10.1103/Physreve.64.011907 |
0.308 |
|
| 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 |
0.404 |
|
| 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 |
0.627 |
|
| 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 |
0.597 |
|
| 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 |
0.353 |
|
| 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. |
0.307 |
|
| 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 |
0.438 |
|
| 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 |
0.435 |
|
| 2000 |
Casida ME, Gutierrez F, Guan J, Gadea F, Salahub D, Daudey J. Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration for H2 and LiH The Journal of Chemical Physics. 113: 7062-7071. DOI: 10.1063/1.1313558 |
0.629 |
|
| 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 |
0.403 |
|
| 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. DOI: 10.1021/Jp992540S |
0.411 |
|
| 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. DOI: 10.1021/Jp0012247 |
0.372 |
|
| 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 |
0.455 |
|
| 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. DOI: 10.1007/978-3-662-10421-7_44 |
0.415 |
|
| 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. DOI: 10.1002/(Sici)1097-461X(2000)77:1<161::Aid-Qua15>3.0.Co;2-L |
0.408 |
|
| 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. DOI: 10.1103/Physrevb.60.13824 |
0.365 |
|
| 1999 |
Leboeuf M, Köster AM, Jug K, Salahub DR. Topological analysis of the molecular electrostatic potential Journal of Chemical Physics. 111: 4893-4905. DOI: 10.1063/1.479749 |
0.596 |
|
| 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. DOI: 10.1063/1.478619 |
0.434 |
|
| 1999 |
Duarte HA, Salahub DR. NO adsorption on Pd clusters. A density functional study Topics in Catalysis. 9: 123-133. DOI: 10.1023/A:1019127025726 |
0.634 |
|
| 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 |
0.374 |
|
| 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. DOI: 10.1021/Ic990066Z |
0.557 |
|
| 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. DOI: 10.1016/S1387-1811(99)00032-3 |
0.344 |
|
| 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. DOI: 10.1002/(Sici)1097-461X(1999)75:4/5<847::Aid-Qua50>3.0.Co;2-Y |
0.337 |
|
| 1999 |
Salahub DR, Chrétien S, Milet A, Proynov EI. Performance of density functional for transition states Acs Symposium Series. 721: 20-32. |
0.629 |
|
| 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 |
0.672 |
|
| 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. DOI: 10.1063/1.475855 |
0.431 |
|
| 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. DOI: 10.1063/1.475434 |
0.639 |
|
| 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. DOI: 10.1021/Jp980393C |
0.396 |
|
| 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 |
0.338 |
|
| 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. DOI: 10.1016/S0009-2614(98)01105-1 |
0.357 |
|
| 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. DOI: 10.1002/(Sici)1097-461X(1998)70:4/5<933::Aid-Qua39>3.0.Co;2-Z |
0.42 |
|
| 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 |
0.345 |
|
| 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. DOI: 10.1103/Physrevb.55.10905 |
0.406 |
|
| 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. DOI: 10.1063/1.474919 |
0.42 |
|
| 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. DOI: 10.1063/1.473938 |
0.645 |
|
| 1997 |
Wei D, Salahub DR. Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing Journal of Chemical Physics. 106: 6086-6094. DOI: 10.1063/1.473607 |
0.399 |
|
| 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. DOI: 10.1021/Jp9706801 |
0.612 |
|
| 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. DOI: 10.1021/Jp961862I |
0.604 |
|
| 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. DOI: 10.1016/S0009-2614(97)00885-3 |
0.426 |
|
| 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. DOI: 10.1016/S0009-2614(97)00420-X |
0.385 |
|
| 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. DOI: 10.1007/S002140050199 |
0.611 |
|
| 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. DOI: 10.1002/(Sici)1097-461X(1997)63:2<575::Aid-Qua27>3.0.Co;2-5 |
0.432 |
|
| 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. DOI: 10.1002/(Sici)1097-461X(1997)63:2<301::Aid-Qua3>3.0.Co;2-# |
0.349 |
|
| 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. DOI: 10.1002/(Sici)1096-987X(199710)18:13<1609::Aid-Jcc4>3.0.Co;2-V |
0.42 |
|
| 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. |
0.316 |
|
| 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. DOI: 10.1063/1.472939 |
0.454 |
|
| 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. DOI: 10.1063/1.472873 |
0.398 |
|
| 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. DOI: 10.1063/1.472658 |
0.378 |
|
| 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. DOI: 10.1063/1.471140 |
0.419 |
|
| 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. DOI: 10.1063/1.470774 |
0.402 |
|
| 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 |
0.408 |
|
| 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 |
0.636 |
|
| 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. DOI: 10.1016/0039-6028(95)00978-7 |
0.353 |
|
| 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 |
0.398 |
|
| 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 |
0.565 |
|
| 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 |
0.713 |
|
| 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. DOI: 10.1063/1.470568 |
0.452 |
|
| 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. DOI: 10.1063/1.470312 |
0.429 |
|
| 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. [Erratum to document cited in CA122:254385] Journal of the American Chemical Society. 117: 8492-8492. DOI: 10.1021/Ja00137A036 |
0.498 |
|
| 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. DOI: 10.1021/Ja00111A032 |
0.509 |
|
| 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 |
0.411 |
|
| 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 |
0.393 |
|
| 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 |
0.42 |
|
| 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 |
0.383 |
|
| 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 |
0.371 |
|
| 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 |
0.373 |
|
| 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 |
0.584 |
|
| 1995 |
Proynov EI, Ruiz E, Vela A, Salahub DR. Determining and extending the domain of exchange and correlation functionals International Journal of Quantum Chemistry. 56: 61-78. DOI: 10.1002/Qua.560560808 |
0.431 |
|
| 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 |
0.348 |
|
| 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 |
0.436 |
|
| 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 |
0.414 |
|
| 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. DOI: 10.1063/1.468256 |
0.416 |
|
| 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. DOI: 10.1063/1.468256 |
0.33 |
|
| 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. DOI: 10.1063/1.467881 |
0.453 |
|
| 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. DOI: 10.1063/1.467223 |
0.442 |
|
| 1994 |
Castro M, Salahub DR, Fournier R. A density functional study of FeCO, FeCO−, and FeCO+ The Journal of Chemical Physics. 100: 8233-8239. DOI: 10.1063/1.466766 |
0.377 |
|
| 1994 |
Stirling A, Pápai I, Mink J, Salahub DR. Density functional study of nitrogen oxides The Journal of Chemical Physics. 100: 2910-2923. DOI: 10.1063/1.466433 |
0.423 |
|
| 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. DOI: 10.1021/Ja00092A046 |
0.388 |
|
| 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. DOI: 10.1021/J100072A015 |
0.347 |
|
| 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 |
0.32 |
|
| 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 |
0.392 |
|
| 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 |
0.425 |
|
| 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 |
0.41 |
|
| 1994 |
Proynov E, Vela A, Salahub D. Nonlocal correlation functional involving the Laplacian of the density Chemical Physics Letters. 230: 419-428. DOI: 10.1016/0009-2614(94)01189-3 |
0.384 |
|
| 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 |
0.414 |
|
| 1994 |
Sirois S, Castro M, Salahub DR. A density functional study of the interaction of CO2 with a Pd atom International Journal of Quantum Chemistry. 52: 645-654. DOI: 10.1002/Qua.560520857 |
0.346 |
|
| 1994 |
Eriksson LA, Malkin VG, Malkina OL, Salahub DR. The effects of nonlocal gradient corrections in density functional calculations of hydrocarbon radical hyperfine structures International Journal of Quantum Chemistry. 52: 879-901. DOI: 10.1002/Qua.560520415 |
0.464 |
|
| 1994 |
Proynov EI, Salahub DR. On the applicability of the screened-Coulomb exchange model in Kohn-Sham density functional studies International Journal of Quantum Chemistry. 49: 67-80. DOI: 10.1002/Qua.560490202 |
0.352 |
|
| 1993 |
Pedocchi L, Russo N, Salahub DR. Core-level shifts from density-functional computations. Physical Review. B, Condensed Matter. 47: 12992-12994. PMID 10005509 DOI: 10.1103/Physrevb.47.12992 |
0.397 |
|
| 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 |
0.381 |
|
| 1993 |
Goodwin L, Salahub DR. Density-functional study of niobium clusters Physical Review A. 47: R774-R777. DOI: 10.1103/Physreva.47.R774 |
0.451 |
|
| 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. DOI: 10.1063/1.465457 |
0.444 |
|
| 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. DOI: 10.1021/J100141A016 |
0.394 |
|
| 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 |
0.448 |
|
| 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 |
0.353 |
|
| 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 |
0.398 |
|
| 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 |
0.437 |
|
| 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 |
0.452 |
|
| 1993 |
Goursot A, Mele F, Russo N, Salahub DR, Toscano M. Geometrical, spectroscopic, and magnetic properties of an oxygen atom adsorbed on the Ni(100) surface International Journal of Quantum Chemistry. 48: 277-286. DOI: 10.1002/Qua.560480502 |
0.377 |
|
| 1992 |
Godbout N, Salahub DR, Andzelm J, Wimmer E. Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation Canadian Journal of Chemistry. 70: 560-571. DOI: 10.1139/V92-079 |
0.434 |
|
| 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. DOI: 10.1021/Ja00037A055 |
0.427 |
|
| 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 |
0.356 |
|
| 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 |
0.405 |
|
| 1992 |
Broclawik E, Salahub DR. Quintet electronic states of MoO: Gaussian density functional calculations International Journal of Quantum Chemistry. 44: 393-399. DOI: 10.1002/Qua.560440834 |
0.407 |
|
| 1992 |
Sim F, Salahub DR, Chin S. The accurate calculation of dipole moments and dipole polarizabilities using Gaussian-based density functional methods International Journal of Quantum Chemistry. 43: 463-479. DOI: 10.1002/Qua.560430403 |
0.425 |
|
| 1992 |
Wilkin A, Salahub DR. Relativistic corrections in theLCGTO-local-spin-density method. I. Atomic bases for transition metals International Journal of Quantum Chemistry. 42: 977-995. DOI: 10.1002/Qua.560420432 |
0.392 |
|
| 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. DOI: 10.1063/1.461755 |
0.303 |
|
| 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 |
0.396 |
|
| 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 |
0.388 |
|
| 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 |
0.338 |
|
| 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 |
0.319 |
|
| 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. DOI: 10.1063/1.458876 |
0.411 |
|
| 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 |
0.356 |
|
| 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 |
0.349 |
|
| 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 |
0.364 |
|
| 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 |
0.368 |
|
| 1990 |
Papai I, St-Amant A, Ushio J, Salahub D. Calculation of equilibrium geometries and harmonic frequencies by theLCGTO-MCP-local spin density method International Journal of Quantum Chemistry. 38: 29-39. DOI: 10.1002/Qua.560382407 |
0.406 |
|
| 1989 |
Fournier R, Andzelm J, Salahub DR. Analytical gradient of the linear combination of Gaussian‐type orbitals—local spin density energy Journal of Chemical Physics. 90: 6371-6377. DOI: 10.1063/1.456354 |
0.362 |
|
| 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 |
0.336 |
|
| 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 |
0.389 |
|
| 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 |
0.399 |
|
| 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 |
0.404 |
|
| 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. DOI: 10.1063/1.453441 |
0.403 |
|
| 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 |
0.346 |
|
| 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 |
0.412 |
|
| 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 |
0.379 |
|
| 1986 |
Andzelm J, Salahub DR. Chemisorption of CO on Pd(100): An lcgto-lsd cluster study International Journal of Quantum Chemistry. 29: 1091-1104. DOI: 10.1002/Qua.560290508 |
0.344 |
|
| 1986 |
Fournier R, Salahub DR. Effect of hydrogen chemisorption on the magnetism of nickel clusters International Journal of Quantum Chemistry. 29: 1077-1089. DOI: 10.1002/Qua.560290507 |
0.376 |
|
| 1986 |
Baykara NA, Andzelm J, Salahub DR, Baykara SZ. Hydrogen chemisorption on, and diffusion through, palladium clusters International Journal of Quantum Chemistry. 29: 1025-1032. DOI: 10.1002/Qua.560290437 |
0.348 |
|
| 1986 |
Selmani A, Andzelm J, Salahub DR. Chemisorption of O and O2 on Ag(110): AnLCGTO-LSD cluster study International Journal of Quantum Chemistry. 29: 829-842. DOI: 10.1002/Qua.560290421 |
0.329 |
|
| 1986 |
Radzio E, Salahub DR. LCGTO-LSD calculations for CH2 International Journal of Quantum Chemistry. 29: 241-247. DOI: 10.1002/Qua.560290214 |
0.388 |
|
| 1985 |
Morin M, Foti AE, Salahub DR. Molecular and electronic structure of ozone and thiozone from LCAO local density calculations Canadian Journal of Chemistry. 63: 1982-1987. DOI: 10.1139/V85-328 |
0.332 |
|
| 1985 |
Andzelm J, Radzio E, Salahub DR. Model potential calculations for second‐row transition metal molecules within the local‐spin‐density method Journal of Chemical Physics. 83: 4573-4580. DOI: 10.1063/1.449027 |
0.415 |
|
| 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 |
0.345 |
|
| 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 |
0.406 |
|
| 1985 |
Radzio E, Andzelm J, Salahub DR. Compact basis sets for LCAO-LSD calculations. Part II: Tests for Cr2 and Ni4 Journal of Computational Chemistry. 6: 533-537. DOI: 10.1002/Jcc.540060605 |
0.392 |
|
| 1985 |
Andzelm J, Radzio E, Salahub DR. Compact basis sets for LCAO-LSD calculations. Part I: Method and bases for Sc to Zn Journal of Computational Chemistry. 6: 520-532. DOI: 10.1002/Jcc.540060604 |
0.37 |
|
| 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 |
0.426 |
|
| 1984 |
Raatz F, Salahub DR. Chemisorption and magnetism: CO on Ni clusters Surface Science. 146: L609-L615. DOI: 10.1016/0167-2584(84)90759-X |
0.323 |
|
| 1984 |
Salahub DR, Raatz F. Effects of chemisorption and alloying on the magnetism of nickel clusters International Journal of Quantum Chemistry. 26: 173-182. DOI: 10.1002/Qua.560260820 |
0.329 |
|
| 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 |
0.381 |
|
| 1982 |
Messmer RP, Lamson SH, Salahub DR. Interpretation of satellite structure in the x-ray photoelectron spectra of CO adsorbed on Cu(100) Physical Review B. 25: 3576-3592. DOI: 10.1103/Physrevb.25.3576 |
0.341 |
|
| 1982 |
Schwarz K, Salahub DR. Band theory for the magnetic moment in the bcc Fe-Co alloy Physical Review B. 25: 3427-3429. DOI: 10.1103/Physrevb.25.3427 |
0.329 |
|
| 1982 |
McMaster BN, Smith VH, Salahub DR. SCF-Xα-SW electron densities with the overlapping sphere approximation Molecular Physics. 46: 449-463. DOI: 10.1080/00268978200101321 |
0.433 |
|
| 1982 |
Salahub D, Lamson S, Messmer R. Is there correlation in Xα? Chemical Physics Letters. 85: 430-433. DOI: 10.1016/0009-2614(82)83487-8 |
0.375 |
|
| 1981 |
Salahub D, Messmer R. Magnetic order in transition metal clusters: A molecular orbital study Surface Science. 106: 415-421. DOI: 10.1016/0039-6028(81)90230-2 |
0.365 |
|
| 1980 |
Mrozek J, Smith VH, Salahub DR, Ros P, Rozendaal A. Electron density in Si2and Cl2 Molecular Physics. 41: 509-517. DOI: 10.1080/00268978000102951 |
0.427 |
|
| 1980 |
Roche M, Salahub DR, Messmer RP. Scattered-wave calculations of photoionization cross-sections and asymmetry parameters for CO, H2O and H2S Journal of Electron Spectroscopy and Related Phenomena. 19: 273-284. DOI: 10.1016/0368-2048(80)87009-5 |
0.338 |
|
| 1978 |
Salahub DR, Roche M, Messmer RP. Chemisorption of oxygen atoms on aluminum (111): A molecular-orbital cluster study Physical Review B. 18: 6495-6505. DOI: 10.1103/Physrevb.18.6495 |
0.344 |
|
| 1978 |
Fliszár S, Salahub D. Charge distributions and chemical effects. XVIII. On the relationship between total valence‐electron energies and nuclear–electronic interaction energies in atoms and ions The Journal of Chemical Physics. 69: 3321-3324. DOI: 10.1063/1.436985 |
0.363 |
|
| 1978 |
Foti AE, Smith VH, Salahub DR. Explanation for the structural differences of S2+4, S04 and S2−4 Chemical Physics Letters. 57: 33-36. DOI: 10.1016/0009-2614(78)80345-5 |
0.323 |
|
| 1978 |
Messmer R, Salahub D, Davenport J. Calculation of angular dependence of photoemission for the Al(100) + O system using a simple molecular orbital cluster model Chemical Physics Letters. 57: 29-32. DOI: 10.1016/0009-2614(78)80344-3 |
0.377 |
|
| 1972 |
Boschi R, Salahub D. The far ultra-violet spectra of some branched chain iodo-alkanes, iodo-cyclo-alkanes, fluoro-iodo-alkanes and iodo-alkenes Molecular Physics. 24: 735-752. DOI: 10.1080/00268977200101871 |
0.305 |
|
| 1971 |
Salahub DR, Sandorfy C. The far-ultraviolet spectra of some simple alcohols and fluoroalcohols Chemical Physics Letters. 8: 71-74. DOI: 10.1016/0009-2614(71)80578-X |
0.556 |
|
| 1971 |
Salahub DR. Semi-empirical MO-CI calculations on excited states Theoretica Chimica Acta. 22: 325-329. DOI: 10.1007/Bf01036035 |
0.355 |
|
| 1971 |
Brabant C, Salahub DR. Doubly excited configurations in modified CNDO and INDO methods Theoretica Chimica Acta. 23: 285-290. DOI: 10.1007/Bf00530238 |
0.346 |
|
| 1971 |
Salahub DR, Sandorfy C. CNDO, INDO and RCNDO-CI calculations on the electronic spectra of saturated hydrocarbons Theoretica Chimica Acta. 20: 227-242. DOI: 10.1007/Bf00528549 |
0.607 |
|
| Show low-probability matches. |