Curriculum vitae | Back to Computational Chemistry group page | Back to personal home page |
Published papers (click on a year to jump to it): 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 in press
Downloading E-prints: Readers within the weizmann.ac.il domain can download papers directly by clicking on their number. For copyright reasons, such downloads are not allowed outside, except for papers published in AIP journals which specifically allow posting articles on an author's personal website. If you or your institution have a subscription to the online edition of the journal in which an article is published, please follow the links marked "Read in...". If you have no access, please Email me to request a reprint.Copyright notice: any article published in the Journal of Chemical Physics and made available through this website is Copyright ©(year of publication) American Institute of Physics. Such articles may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
| 189 | Naomi L. Haworth, Michael B. Sullivan, Angela K. Wilson, Jan
M. L. Martin, and Leo Radom , "Structures and Thermochemistry of
Calcium-Containing Molecules", Journal of Phyiscal Chemistry A,
in press. [Pre-assigned DOI] |
| 188 | Karla Tersago, Julianna Olah, Jan M.L. Martin, Tamas Veszpremi, Christian Van Alsenoy, and Frank Blockhuys, "Is there a satisfactory description of the molecular structure of Roesky's ketone?", Chemical Physics Letters, accepted with minor revisions. |
| 187 | David Strawser, Amir Karton, Mark A. Iron, Olena Zenkina, Jan M.L. Martin, and Milko E. van der Boom, "Platinum Stilbazoles: Ring-Walking Coupled with Aryl-Halide Bond Activation", Journal of the American Chemical Society 127, 9322-9323 (2005) [Read in ACS Journals Online]. |
| 186 | Amir Karton, Mark A. Iron, Milko E. van der Boom, and Jan M.L. Martin, "NLO Properties of Metallabenzene-Based Chromophores", Journal of Physical Chemistry A 109, 5454-5462 (2005) [Read in ACS Journals online]. |
| 185 | A. Daniel Boese, Wim Klopper, and Jan M. L. Martin, "Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields", International Journal of Quantum Chemistry 104, 830-845 (2005) [special issue on computational spectroscopy; Read online; Preprint on arXiv.org] |
| 184 | Elizaveta Kossoy, Mark A. Iron, Boris Rybtchinski, Yehoshoa Ben-David, Linda J. W. Shimon, Leonid Konstantinovski, Jan M. L. Martin, and David Milstein, "Pi-Accepting-Pincer Rhodium Complexes: An Unusual Coordination Mode of PCP-type Systems", Chemistry --- A European Journal 11, 2319-2326 (2005). [Read in Wiley journals online] |
| 183 | J. M L. Martin, "Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches", Annual Reports in Computational Chemistry 1, 31-43 (2005) [provisional page numbers; pre-assigned DOI; invited paper for first volume of new book series] |
| 182 | A. Daniel Boese, Wim Klopper, and Jan M. L. Martin, "Anharmonic Force Fields and Thermodynamic Functions using Density Functional Theory", Molecular Physics 103, 863-876 (2005) [Read online; invited paper for special issue (part 1; part 2) celebrating N. C. Handy's 63rd birthday;Preprint at arXiv.org] |
| 181 | Mark A. Iron, André C. B. Lucassen, Hagai Cohen, Milko E. van der Boom, and Jan M. L. Martin, "A Computational Foray into the Formation and Reactivity of Metallabenzenes", Journal of the American Chemical Society 126, 11699-11710 (2004) [Read in ACS Journals Online; Supporting Information; local supporting information] |
| 180 | Revital Cohen, Christopher Graves, Sonbinh T. Nguyen, Jan M. L. Martin, and Mark A. Ratner, "The Mechanism of Aluminum-Catalyzed Meerwein-Schmidt-Ponndorf-Verley (MSPV) Reduction of Carbonyls to Alcohols", Journal of the American Chemical Society 126, 14796-14803 (2004) [Read in ACS Journals Online; Supporting Information] |
| 179 | Mikhal Oren, Mark A. Iron, Alexander Burcat, and Jan M. L. Martin, "Thermodynamic Properties of C1 and C2 Bromo Compounds and Radicals: a Relativistic Ab Initio Study", Journal of Physical Chemistry A 108, 7752-7761 (2004) [Read in ACS journals Online; Supporting Information] |
| 178 | A. Daniel Boese and Jan M. L. Martin, "Development of Novel Density Functionals for Thermochemical Kinetics", Journal of Chemical Physics 121, 3405-3416 (2004). [Read in JCP Online; Preprint at arXiv.org; Supporting Information] |
| 177 | Revital Cohen, Jan M. L. Martin, and David Milstein, "Mechanism of the Methylene Transfer Reaction. C-C Activation and Reductive Elimination in One System. A DFT Study.", Organometallics 23, 2336-2342 (2004) [Read in ACS Journals Online; Supporting Information] |
| 176 | Revital Cohen, Eric Weitz, Jan M. L. Martin, and Mark A. Ratner, "Arene hapticity in (C6H6)Cr(CO)n, n=1-5 complexes: A DFT study of singlet and triplet energy surfaces", Organometallics 23, 2315-2325 (2004) [Read in ACS Journals Online; Supporting information] |
| 175 | B. Ruscic, J. E. Boggs, A. Burcat, A. G. Csaszar, J. Demaison, R. Janoschek, J. M. L. Martin, M. L. Morton, M. J. Rossi, J. F. Stanton, P. G. Szalay, P. R. Westmoreland, F. Zabel, and T. Berces, "IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I", J. Phys. Chem. Ref. Data 34, 573-656 (2005). [Read online] |
| 174 | A. Daniel Boese, Jan M. L. Martin, Frank De Proft, and Paul Geerlings, "The protonation site of aniline revisited: a `torture test' for electron correlation methods", in Electron Correlation Methodology (ed. Angela K. Wilson and Kirk A. Peterson), ACS Symposium Series 958, 183-193 (2007); ISBN: 978-0-8412-3843-5. |
| 173 | A. Daniel Boese, Mikhal Oren, Onur Atasoylu, Jan M. L. Martin*, Mihály Kállay and Jürgen Gauss, "W3 theory: robust computational thermochemistry in the kJ/mol accuracy range", Journal of Chemical Physics 120, 4129-4141 (2004) [Read in JCP Online; Supporting Information; Preprint at arXiv.org] |
| 172 | A. Daniel Boese and Jan M.L. Martin, "Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields", Journal of Physical Chemistry A 108, 3085 - 3096 (2004) [invited paper for H. F. Schaefer III festschrift; Read in ACS Journals; Preprint at arXiv.org; Supporting information] |
| 171 | Milko E. Van Der Boom, Mark A. Iron, Onur Atasoylu, Linda J. W. Shimon, H. Rozenberg, Y. Ben-David, L. Konstantinovski, Jan M. L. Martin, and David Milstein. "sp3 C-H and sp2 C-H agostic ruthenium complexes: a combined experimental and theoretical study", Inorganica Chimica Acta 357(6), 1854-1864 (2004) [Helmut Werner Festschrift; Read in ScienceDirect; Supporting information] |
| 170 | Mark A. Iron, Jan M. L. Martin, and M. E. Van Der Boom, "Metallabenzene versus cyclopentadienyl complex formation: a DFT investigation", Journal of the American Chemical Society 125, 13020-13021 (2003) [Read in ACS Journals Online; ACS Supporting Information]. |
| 169 | Mark A. Iron, Jan M. L. Martin, and M. E. van der Boom, Cycloaddition Reactions of Metalloaromatic Complexes of Iridium and Rhodium: A Mechanistic DFT Investigation", Journal of the American Chemical Society 125, 11702-11709 (2003) [Read in ACS Journals Online; Local Supporting Information; ACS Supporting Information] |
| 168 | Mark A. Iron, Andreas
Sundermann, and Jan M. L. Martin,
"Catalytic Reduction of Acetone by [(bpy)Rh] |
| 167 | A. Daniel Boese, Amalendu Chandra, Jan M. L. Martin, and Dominik Marx, "From ab initio quantum chemical theory to molecular dynamics: the delicate case of hydrogen bonding in ammonia", Journal of Chemical Physics 119, 5965 - 5980 (2003). [Read online; Supporting Information; Read preprint at arXiv.org] |
| 166 | R. Vivas-Reyes, F. De Proft, M. Biesemans, R. Willem, J. M. L. Martin, and P. Geerlings, "Ab initio quantum chemical study of the complexation reaction of Sn(CH3)3X (X=F,Cl,Br,I) with halide anions", Eur. J. Inorg. Chem., 3803-3810 (2003).[Read online] |
| 165 | Boris Rybtchinski, Revital Cohen, Y. Ben-David, Jan M. L. Martin, and D. Milstein, "Aromatic vs. Aliphatic C-H Bond Activation by Rh(I) as a Function of Agostic Interactions. Catalytic H/D Exchange Between Olefins and Methanol or Water.", Journal of the American Chemical Society, 125, 11041 - 11050 (2003) [Read in ACS Journals Online; Supporting Information] |
| 164 | Michael B. Sullivan, Mark A. Iron, Paul C. Redfern, Jan M. L. Martin, Larry A. Curtiss and Leo Radom, "Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides: Surprisingly Demanding Targets for High-Level Ab Initio Procedures", Journal of Physical Chemistry A 107, 5617 - 5630 (2003) [Read online] |
| 163 | A. Daniel Boese, Jan M. L. Martin, and N. C. Handy, "The roles of the basis set: assessing density functional theory", Journal of Chemical Physics 119, 3005-3014 (2003) [Read online; Read preprint at arXiv.org] |
| 162 | Revital Cohen, Boris Rybtchinski, Mark Gandelman, Haim Rozenberg, Jan M. L. Martin, and David Milstein, "Metallacarbenes from diazoalkanes: an experimental and computational study of the reaction mechanism", Journal of the American Chemical Society, 125, 6532-6546 (2003). [Read online; Supporting Information] |
| 161 | Mark A. Iron, Mikhal Oren and Jan M. L. Martin, "Alkali and Alkaline Earth Metal Compounds: Core-Valence Basis Sets and Importance of Subvalence Correlation", Molecular Physics 101, 1345-1361 (2003) [W. G. Richards special issue]. [Read online; Read online preprint; Supporting Information] |
| 160 | Revital Cohen, Boris Rybtchinski, Mark Gandelman, Linda J. W. Shimon, Jan M. L. Martin, and David Milstein, "Novel Azine Reactivity: Facile N-N Cleavage, C-H Activation and N-N Coupling Mediated by Rh(I)", Angewandte Chemie 115, 1993-1996 (2003); Angewandte Chemie, International Edition 42, 1949-1952 (2003) [Read online] [Angewandte Chemie hot paper pick] |
| 159 | Mark A. Iron, Milko E. van der Boom, and Jan M.L. Martin, "Mechanistic aspects of acetone addition to metalloaromatic complexes of iridium: a DFT investigation", Chemical Communications, 132--133 (2003) [Read online; Supporting Information]. |
| 158 | Oded Kleifeld, Anatoly Frenkel, Jan M. L. Martin, and Irit Sagi, "Active site electronic structure and dynamics during metalloenzyme catalysis", Nature: Structural Biology 10, 98--103 (2003) [Read online; Nature: Structural Biology 'News and Views' write-up; Supporting Information] |
| 157 | Mark A. Iron, H. Christine Lo, Jan M. L. Martin, and Ehud Keinan, "TpPtMeH2 --- why is there H/D scrambling of the methyl group but not methane loss?", Journal of the American Chemical Society, 124, 7041-7054 (2002). ASAP [Read online; Local Supporting Information; ACS Supporting Information]. |
| 156 | Timothy J. Lee and Jan M. L. Martin, "Anharmonic spectroscopy and thermochemistry of the high energy density compound tetrahedral N4 (Td)", Chemical Physics Letters 357, 319-325 (2002) [Read online]. |
| 155 | J. Demaison, L. Margulès, J. M. L. Martin, and J. E. Boggs, "Anharmonic force field, structure, and thermochemistry of CF2 and CCl2", Physical Chemistry, Chemical Physics 4, 3282-3286 (2002) [Read online; Supporting Information]. |
| 154 | D. G. Wu, J. Ghabboun, J. M. L. Martin, and D. Cahen, ``Tuning of Au/n-GaAs diodes with highly conjugated molecules'', Journal of Physical Chemistry B 105, 12011-12018 (2001). [Read in ACS Journals Online] |
| 153 | S. Parthiban, J. M. L. Martin, and J. F. Liebman, ``The heats of formation of the haloacetylenes XCCY [X,Y=H,F,Cl]: basis set limit ab initio results'', Molecular Physics 100(4), 453-464 (2002) [MP 1.05/319; E. R. Davidson Festschrift] [Read online; Download preprint]. |
| 152 | B. Rybtchinski, S. Oevers, M. Montag, A. Vigalok, H. Rozenberg, J. M. L. Martin*, and D. Milstein*, ``Comparison of Steric and Electronic Requirements for C-C and C-H Bond Activation. Chelating vs Nonchelating Case'', Journal of the American Chemical Society 123, 9064-9077 (2001). [Read in ACS Journals Online; Local Supporting Information; ACS Supporting informaation] |
| 151 | J. M. L. Martin and S. Parthiban, ``W1 and W2 theory and their variants: thermochemistry in the kJ/mol accuracy range'', in Quantum Mechanical Prediction of Thermochemical Data, edited by J. Cioslowski, (Understanding Chemical Reactivity series, vol. 22, ISBN 0-7923-7077-5 hardcover, 0-3064-7632-0 eBook), Kluwer Academic Publishers, Dordrecht (The Netherlands), August 2001, Chapter 2, pp. 31-65 [Supporting information]. [Book Review in Angewandte Chemie] |
| 150 | S. Parthiban and J. M. L. Martin, ``Fully ab initio atomization energy of benzene via W2 theory'', Journal of Chemical Physics 115, 2051-2054 (2001) [Read in AIP Journals Online; Download preprint] |
| 149 | G. de Oliveira, J. M. L. Martin, I. K. C. Silwal, and J. F. Liebman, ``Definitive heat of formation of methylenimine, CH2=NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory'', Journal of Computational Chemistry 22, 1297-1305 (2001) [invited paper for Paul von Ragué Schleyer festschrift]. [Read in Wiley Journals Online; Download preprint; Supporting Information] |
| 148 | S. Parthiban and J. M. L. Martin, ``Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities'', Journal of Chemical Physics 114, 6014-6029 (2001) [Read in JCP Online; Download preprint from arXiv.org; Local Supporting Information] |
| 147 | J. M. L. Martin and A. Sundermann, ``Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: the atoms Ga--Kr and In-Xe'', Journal of Chemical Physics 114, 3408-3420 (2001) [Read in JCP Online; Download preprint from arXiv.org; Supporting Information] |
| 146 | S. Parthiban, G. De Oliveira, and J. M. L. Martin, ``Benchmark ab initio energy profiles for the gas-phase SN2 reactions Y- + CH3X -> CH3Y + X- (X,Y = F,Cl,Br). Validation of hybrid DFT methods'', Journal of Physical Chemistry A, 105, 895-904 (2001). [Read in ACS Journals Online; Download preprint from arXiv.org; Supporting Information] |
| 145 | A. Sundermann, O. Uzan, and J. M. L. Martin, ``Computational study of a new Heck reaction mechanism catalyzed by palladium(II/IV) species'', Chemistry - A European Journal 7, 1703-1711 (2001) [Read in Wiley Journals Online; Local Supporting Information; VCH Supporting Information] |
| 144 | A. Sundermann, O. Uzan, and J. M. L. Martin, ``Exclusive C-C Activation in the Rh(I) PCN Pincer Complex. A Computational Study'', Organometallics 20, 1783-1791 (2001). [Read in ACS Journals Online; Local Supporting Information; ACS Supporting Information] |
| 143 | L. N. Heydorn, Y. Ling, G. de Oliveira, J. M. L. Martin,* C. Lifshitz,* and J. K. Terlouw,* ``Tautomerization and Dissociation of Dimethyl Phosphonate Ions (CH3O)2P(H)=O.+ : Theory and Experiment in Concert'', Zeitschrift für Physikalische Chemie 215, 141-182 (2001) [invited paper for Jürgen Troe Festschrift]. [Read online (open access); Supporting Information] |
| 142 | N. Ashkenazi, A. Vigalok, S. Parthiban, Y. Ben-David, L. J. W. Shimon, J. M. L. Martin,* and D. Milstein,* ``Discovery of the first metallaquinone'', Journal of the American Chemical Society 122, 8797-8798 (2000) [read in ACS Journals Online; Supporting Information]. |
| 141 | A. Sundermann, O. Uzan, D. Milstein, and J. M. L. Martin, ``Selective CC vs CH activation by Rh(I) PCP pincer complexes. A computational study'', Journal of the American Chemical Society 122, 7095-7104 (2000) [Read in ACS Journals Online; Local Supporting Information; ACS Supporting Information]. |
| 140 | A. G. Evdokimov, J. M. L. Martin, and A. J. Kalb (Gilboa), ``Structures of Furanosides: A Study of the Conformational Space of Methyl a-D-Lyxofuranoside by Density Functional Methods'', Journal of Physical Chemistry A 104, 5291-5297 (2000) [Read in ACS Journals Online; Supporting Information]. |
| 139 | J. M. L. Martin, ``Fully ab initio spectroscopic quality potential curve for the OH- ion: importance of connected quadruple excitations and scalar relativistic effects'', Spectrochimica Acta A 57(4), 875-885 (2001) [Read in ScienceDirect; invited paper for special issue; download preprint]. |
| 138 | J. M. L. Martin, C. W. Bauschlicher Jr., and A. Ricca, ``On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets'', Computer Physics Communications 133, 189-201 (2001) [Article in ScienceDirect; download preprint]. |
| 137 | J. M. L. Martin, A. Sundermann, P. L. Fast, and D. G. Truhlar, ``Thermochemical Analysis of Core Correlation and Scalar Relativistic Effects on Molecular Atomization Energies'', Journal of Chemical Physics 113, 1348-1358 (2000) [Read in AIP Journals Online]. |
| 136 | O. Blum, R. Carmielli, J. M. L. Martin, and D. Milstein, ``Why Does [HIrCl(PMe3)4]+ Adopt The Sterically And Electronically Unfavorable cis Geometry?'', Organometallics 19, 4608-4612 (2000). [Read in ACS Journals Online; Local Supporting Information; ACS Supporting Information] |
| 135 | X.-G. Wang, E. L. Sibert III, and J. M. L. Martin, ``Anharmonic force field and vibrational frequencies of tetrafluoromethane (CF4) and tetrafluorosilane (SiF4)'', Journal of Chemical Physics 112, 1353-1366 (2000) [Read in AIP Journals Online; download preprint; Supporting Information]. |
| 134 | K. K. Baldridge, O. Uzan, and J. M. L. Martin, ``The Silabenzenes: Structure, Properties, and Aromaticity'', Organometallics 19, 1477-1487 (2000) [read in ACS Journals Online; Supporting Information] |
| 133 | C. W. Bauschlicher Jr., J. M. L. Martin, and P. R. Taylor, ``The boron heat of formation revisited: relativistic effects on the BF3 atomization energy'', Journal of Physical Chemistry A 103, 7715-7718 (1999) [read in ACS Journals Online] |
| 132 | J. M. L. Martin, ``The heat of atomization of sulfur trioxide, SO3 - a benchmark for computational thermochemistry'', Chemical Physics Letters 310, 271-276 (1999) [Article in ScienceDirect; download preprint]. |
| 131 | G. Koster, C. Lifshitz, and J. M. L. Martin, ``Energetics of the naphthalene/azulene monocation isomerization: density functional and coupled cluster calculations'', Journal of the Chemical Society, Perkin Transactions 2, 2383-2387 (1999) (invited article for R. R. Squires memorial issue). [Read in RSoC Journals Online; Supporting Information] |
| 130 | J. M. L. Martin, K. K. Baldridge, and T. J. Lee, ``Accurate ab initio anharmonic force field and heat of formation for silane'', Molecular Physics 97, 945-953 (1999) [read online in Catchword; download preprint; Supporting Information]. |
| 129 | J. M. L. Martin, ``Some observations and case studies on basis set convergence in density functional theory'', invited article in Density Functional Theory : a bridge between Chemistry and Physics (P. Geerlings, F. De Proft, and W. Langenaeker, eds.), VUB Press, Brussels, 2000 (ISBN 90-5487235-7), pp. 111-130. |
| 128 | Glênisson de Oliveira, Jan M.L. Martin*, Frank de Proft, and Paul Geerlings, ``Electron affinities of the first- and second- row atoms: benchmark ab initio and density functional calculations'', Physical Review A 60, 1034-1045 (1999). [article in APS Journals Online; download preprint] |
| 127 | Jan M.L. Martin* and Glênisson de Oliveira, ``Towards standard methods for benchmark quality ab initio thermochemistry - W1 and W2 theory'', Journal of Chemical Physics 111, 1843--1856 (1999) [Read in AIP Journals Online; download preprint; read sectioned HTML preprint; Chemical & Engineering News cover story "Chemists Turned Visionaries" (discusses W1/W2 theory as one of the topics)]. |
| 126 | Jan M. L. Martin and Peter R. Taylor, ``A definitive heat of vaporization of silicon through benchmark ab initio calculations on SiF4'', Journal of Physical Chemistry A 103, 4427-4431 (1999) [article in ACS Journals Online; preprint on LANL server]. |
| 125 | J. M. L. Martin, ``The ground-state spectroscopic constants of Be2 revisited'', Chemical Physics Letters 303, 399-407 (1999) [Article in ScienceDirect; download preprint] |
| 124 | J. M. L. Martin, ``Ab initio thermochemistry beyond chemical accuracy for first-and second-row compounds'', invited contribution to NATO ASI Symposium Volume ASIC 535, Energetics of stable molecules and reactive intermediates (ed. M. E. Minas da Piedade), Kluwer Academic Publishers, Dordrecht, 1999 (ISBN 0-7923-5741-8), pp. 373--415. [download preprint] |
| 123 | J. M. L. Martin and P. R. Taylor, ``Benchmark ab initio thermochemistry of the isomers of diimide, N2H2, using accurate computed structures and anharmonic force fields'', Molecular Physics 96, 681-692 (1999) [B. Liu memorial issue] [Read online in CatchWord; download preprint] |
| 122 | A. Evdokimov, A. J. Kalb (Gilboa), T. Koetzle, W. Klooster, and J. M. L. Martin, ``Structures of furanosides: density functional calculations and high-resolution X-ray and neutron diffraction crystal structures'', Journal of Physical Chemistry A 103, 744-753 (1999) [article in ACS Journals Online; Supporting Information] |
| 121 | J. M. L. Martin, ``A fully ab initio quartic force field of spectroscopic quality for SO3'', Spectrochimica Acta A 55, 709-718 (1999) (invited article for special issue Theoretical Spectroscopy: State of the Science, eds. M. Head-Gordon and T. J. Lee) [Read in ScienceDirect; download preprint] |
| 120 | A. Vigalok, O. Uzan, L. J. W. Shimon, Y. Ben-David, J. M. L. Martin, and D. Milstein, ``Formation of eta-2 C-H agostic rhodium arene complexes and their relevance to electrophilic bond activation'', Journal of the American Chemical Society 120, 12539-12544 (1998). [illustration] [Article in ACS Journals Online; Supporting Information] |
| 119 | C. H. Wu, U. Mszanowski, and J. M. L. Martin, ``The impact of larger clusters formation C5, C6, C7, C8, C9, and C10 on the rates of carbon sublimation at higher temperatures'', Journal of Nuclear Materials 263, 782--786 (1998). [Read in ScienceDirect] |
| 118 | J. M. L. Martin, ``Benchmark studies on small molecules'', in Encyclopedia of Computational Chemistry, 5 Vols. (J. Wiley, New York, 1998; ISBN: 0-471-96588-X); Vol.1, pp. 115-128. [Read online] |
| 117 | J. M. L. Martin, ``Spectroscopic quality ab initio potential curves for CH, NH, OH, and HF. A convergence study'', Chemical Physics Letters 292, 411-420 (1998) [Article in ScienceDirect] |
| 116 | D. Adotoledo, V. Aviyente, J. M. L. Martin, and C. Lifshitz, ``Modeling Proton-Bound Methanol, Ammonia, and Amine Complexes of 12-Crown-4-Ether and Dimethoxyethane ("glyme") using density functional theory'', Journal of Physical Chemistry A 102, 6357-6365 (1998). [Article in ACS Journals Online; Supporting Information] |
| 115 | O. Uzan and J. M. L. Martin, ``Can Si=O bonds be stabilized by Rh/Ir complexes? A density functional theory investigation'', Chemical Physics Letters 290, 535-542 (1998). [Article in ScienceDirect] |
| 114 | O. Uzan, Y. Gozin, and J. M. L. Martin, ``Modeling stabilization of Si=O bonds by Pd/Pt complexes using density functional theory'', Chemical Physics Letters 288, 356-362 (1998). [Article in ScienceDirect] |
| 113 | J. M. L. Martin and P. R. Taylor, ``A revised heat of formation for gaseous boron: basis set limit ab initio binding energies of BF3 and BF'', Journal of Physical Chemistry A 102, 2995-2998 (1998) [Article in ACS Journals Online] |
| 112 | C. Van Alsenoy, C. H. Yu, A. Peeters, J. M. L. Martin, and L. Schäfer, ``Ab initio geometry determinations of proteins: 1. Crambin'', Journal of Physical Chemistry A 102, 2246-2251 (1998). [Article in ACS Journals Online; Supporting Information] |
| 111 | B. J. Persson, P. R. Taylor, and J. M. L. Martin, ``Ab initio calibration study of the heat of formation, geometry, and anharmonic force field of fluoroacetylene, FCCH'', Journal of Physical Chemistry A 102, 2483-2492 (1998). [Article in ACS Journals Online] |
| 110 | Z. L. Cai, J. M. L. Martin, and J. P. Francois, ``Ab initio study of the electronic spectrum of the SiN radical'', Journal of Molecular Spectroscopy 188, 27-36 (1998). [Article in IDEAL] |
| 109 | J. M. L. Martin, ``Anharmonic force fields and accurate thermochemistry of H2SiO, cis-HSiOH, and trans-HSiOH'', Journal of Physical Chemistry A 102, 1394-1404 (1998). [Article in ACS Journals Online] |
| 108 | J. M. L. Martin, ``Benchmark ab initio potential curves for the light diatomic hydrides. Unusually large nonadiabatic effects in BeH and BH'', Chemical Physics Letters 283, 283-293 (1998). [Article in ScienceDirect] |
| 107 | J. M. L. Martin, ``Basis set convergence study of the atomization energy, geometry, and anharmonic force field of SO2. The importance of inner polarization functions'', Journal of Chemical Physics 108, 2791-2800 (1998) [Read in AIP Journals Online]. |
| 106 | J. M. L. Martin, ``Calibration Study of Atomization Energies of Small Polyatomics'', in: Computational Thermochemistry. Prediction and Estimation of Molecular Thermodynamics, ed. K. K. Irikura and D. J. Frurip (ACS Symposium Series 677), American Chemical Society, Washington, DC, 1998, ISBN 0-8412-3533-3; pp. 212-236. |
| 105 | J. M. L. Martin and O. Uzan, ``Basis set convergence in second-row compounds. The importance of core polarization functions'', Chemical Physics Letters 282, 16-24 (1998). [Article in ScienceDirect] |
| 104 | J. M. L. Martin, T. J. Lee, and P. R. Taylor, ``A purely ab initio spectroscopic quality quartic force field of acetylene'', Journal of Chemical Physics 108, 676-691 (1998) [Read in AIP Journals Online; Supporting Information]. |
| 103 | J. M. L. Martin, A. Warshawsky, A. Breskin, and R. Chechik, ``Designing low-ionization potential analogs of tetrakis-dimethylaminoethylene (TMAE) using density functional calculations'', Chemical Physics Letters 279, 389-395 (1997). [Article in ScienceDirect] |
| 102 | J. El-Yazal, J. M. L. Martin, and J. P. Francois, ``Structure and vibrations of the C2P and CNP radicals and their cations using density functional and coupled cluster theories'', Journal of Physical Chemistry A 101, 8319-8326 (1997). [Read in ACS Journals Online] |
| 101 | J. M. L. Martin, ``Coupling between the convergence behavior of basis set and electron correlation --- a quantitative study'', Theoretica Chimica Acta 97, 227-231 (1997). [Invited paper for Jan Almlöf memorial issue; Read in Springer Journals Online] |
| 100 | J. M. L. Martin, ``Very accurate ab initio binding energies --- a comparison between empirical corrections and extrapolation methods'', Journal of Molecular Structure (THEOCHEM) 398-399, 135-144 (1997) [WATOC'96 special issue; Article in ScienceDirect]. |
| 99 | J. M. L. Martin, P. R. Taylor, and T. J. Lee, ``The harmonic frequencies of benzene. A case for atomic natural orbital basis sets'', Chemical Physics Letters 275, 414-422 (1997). [Article in ScienceDirect] |
| 98 | J. M. L. Martin and P. R. Taylor, ``Accurate ab initio quartic force field for trans-HNNH and treatment of resonance polyads'', Spectrochimica Acta Part A 53(8), 1039-1050 (1997); special issue on Ab initio and ab initio derived force fields: the state of the art (ed. T.J.Lee). [Article in ScienceDirect] |
| 97 | J. M. L. Martin, ``Benchmark ab initio calculations of the total atomization energies of the first-row hydrides AHn (A=Li--F)'', Chemical Physics Letters 273, 98-106 (1997). [Article in ScienceDirect] |
| 96 | J. M. L. Martin and P. R. Taylor, ``Benchmark quality total atomization energies of small polyatomic molecules'', Journal of Chemical Physics 106, 8620-8623 (1997) [Read in AIP Journals Online]. |
| 95 | Y. Ling, J. M. L. Martin, and C. Lifshitz, ``Time-dependent mass spectra and breakdown graphs. 20. Bromoanthracene. Heat of formation of anthracenyl ion'', International Journal of Mass Spectrometry and Ion Processes 160, 39-48 (1997). [Invited paper for F. W. McLafferty festschrift].[Article in ScienceDirect]. |
| 94 | J. M. L. Martin, V. Aviyente, and C. Lifshitz, ``The insertion of amines and alcohols into proton bound dimers. A density functional study'', Journal of Physical Chemistry A 101, 2597-2606 (1997) [Article in ACS Journals Online; Local Supporting Information; ACS Supporting Information] |
| 93 | Y. LIng, J. M. L. Martin, and C. Lifshitz, ``Energetics of acetylene loss from C14H10.+ cations: a density functional calculation'', Journal of Physical Chemistry A 101, 219-226 (1997) [Article in ACS Journals Online; Supporting Information] |
| 92 | P. Geerlings, F. De Proft, and J. M. L. Martin, ``Density-Functional Theory Concepts and Techniques for Studying Molecular Charge Distributions and Related Properties'', in Theoretical and Computational Chemistry, Vol. 4: Recent developments and applications of modern density functional theory (ed. J. Seminario), Elsevier, New York, 1996, pp. 773-809. |
| 91 | J. M. L. Martin, ``The vibrational spectra of corannulene and coronene. A density functional study'', Chemical Physics Letters 262, 97-104 (1996). [Article in ScienceDirect] |
| 90 | J. M. L. Martin, J. El-Yazal, and J. P. François, ``Structure and vibrational spectrum of some polycyclic aromatic compounds studied by density functional theory. I. Naphthalene, azulene, phenanthrene, and anthracene'', Journal of Physical Chemistry 100, 15358-15367 (1996). [read in ACS Journals Online; Local Supporting Information; ACS Supporting Information] |
| 89 | J. M. L. Martin, ``The total atomization energy and heat of formation of HCN(g)'', Chemical Physics Letters 259, 679-682 (1996). [Article in ScienceDirect] |
| 88 | J. M. L. Martin, ``Ab initio total atomization energies of small molecules --- towards the basis set limit'', Chemical Physics Letters 259, 669-678 (1996). [Article in ScienceDirect] |
| 87 | J. M. L. Martin and T. J. Lee, ``The atomization energy and proton affinity of NH3. An ab initio calibration study'', Chemical Physics Letters 258, 136-143 (1996). [Article in ScienceDirect] |
| 86 | J. M. L. Martin and T. J. Lee, ``Accurate ab initio quartic force field and vibrational frequencies of the NH4+ ion and its deuterated forms'', Chemical Physics Letters 258, 129-135 (1996). [Article in ScienceDirect] |
| 85 | F. De Proft, J. M. L. Martin, and P. Geerlings, ``Calculation of molecular electrostatic potentials and Fukui functions using density functional methods'' Chemical Physics Letters 256, 400-408 (1996). [Article in ScienceDirect] |
| 84 | J. M. L. Martin, J. El-Yazal, and J. P. François, ``On the structure and vibrational frequencies of C24'', Chemical Physics Letters 255, 7--14 (1996). [Article in ScienceDirectSupporting Information] |
| 83 | J. M. L. Martin, ``C28: the smallest stable fullerene?'', Chemical Physics Letters 255, 1--6 (1996). [Article in ScienceDirect; ; Supporting Information] |
| 82 | Z. L. Cai, J.M.L. Martin, J.P. François, and R. Gijbels, ``Ab initio study of the X 2\Sigma+ and A 2\Pi states of the SiN radical'', Chemical Physics Letters 252, 398--404 (1996). [Article in ScienceDirect] |
| 81 | J.M.L. Martin and C. Van Alsenoy, ``The structure and vibrational spectrum of the azabenzenes. A density functional study including exact exchange contributions.'' Journal of Physical Chemistry 100, 6973--6983 (1996). [Read in ACS Journals Online; source for companion program gar2ped] |
| 80 | J. M. L. Martin and P. R. Taylor, ``Structure and vibrations of small carbon clusters from coupled-cluster calculations'', Journal of Physical Chemistry 100, 6047-6056 (1996). [Invited article for S. F. Boys memorial - I. Shavitt festschrift issue; Read in ACS Journals Online] |
| 79 | J. M. L. Martin, J. El-Yazal, and J. P. François, ``Structure and relative energetics of C2n+1(n=2-7) carbon clusters using coupled cluster and hybrid density functional methods'', Chemical Physics Letters 252, 9-18 (1996). [Article in ScienceDirect; Supporting Information] |
| 78 | J.M.L. Martin, D. W. Schwenke, T. J. Lee, and P. R. Taylor, ``Is there evidence for detection of cyclic C4 in IR spectra? An accurate ab initio computed quartic force field'', Journal of Chemical Physics 104, 4657-4663 (1996) [Read in AIP Journals Online; Supporting Information]. |
| 77 | F. De Proft, J. M. L. Martin, and P. Geerlings, ``On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities'' Chemical Physics Letters 250, 393--401 (1996). [Article in ScienceDirect] |
| 76 | J. M. L. Martin, J. El-Yazal, and J. P. François, ``On the structure and vibrational frequencies of C20'', Chemical Physics Letters 248, 345-352 (1996). [Article in ScienceDirect; Supporting Information] |
| 75 | J.M.L. Martin and P.R. Taylor, ``The geometry, vibrational frequencies, and total atomization energy of ethylene --- a calibration study'', Chemical Physics Letters 248, 336-344 (1996). [Article in ScienceDirect] |
| 74 | J. M. L. Martin, J. El-Yazal, and J. P. François, ``Structure and vibrations of BnNn (n=3--10)'', Chemical Physics Letters 248, 95-101 (1996). [Article in ScienceDirect] |
| 73 | J. M. L. Martin, J. El-Yazal, and J. P. François, ``Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies'', Molecular Physics 86, 1437-1450 (1995). |
| 72 | T. J. Lee, J. M. L. Martin, C. E. Dateo, and P. R. Taylor, ``Accurate Ab Initio Quartic Force Fields, Vibrational Frequencies, and Heats of Formation for FCN, FNC, ClCN, and ClNC,'' J. Phys. Chem. 99, 15858-15863 (1995). [PDF from ACS Archives] |
| 71 | C. A. Thompson, L. Andrews, J. M. L. Martin, and J. El-Yazal, ``Infrared Spectra of Boron-Ammonia Reaction Products in Solid Argon'', Journal of Physical Chemistry 99, 13839--13849 (1995). [PDF from ACS Archives] |
| 70 | J. M. L. Martin, J. El-Yazal. and J. P. François, ``Structure and vibrational spectra of carbon clusters Cn (n=2--10,12,14,16,18) using density functional theory including exact-exchange contributions'', Chemical Physics Letters 242, 570-579 (1995). [Article in ScienceDirect] |
| 69 | J. M. L. Martin, T. J. Lee, P. R. Taylor, and J. P. François, ``The quartic force field of ethylene, C2H4, by means of accurate ab initio calculations'', Journal of Chemical Physics 103, 2589-2602 (1995) [Read in AIP Journals Online; Supporting Information]. |
| 68 | J. M. L. Martin, J. El-Yazal, J. P. François, and R. Gijbels, ``The structure and energetics of B3N2, B2N3, and BN4. Symmetry breaking effects in B3N2'', Molecular Physics 85, 527-537 (1995). |
| 67 | J. M. L. Martin, ``On the effect of core correlation on geometries and harmonic frequencies of small polyatomics'', Chemical Physics Letters 242, 343-350 (1995). [Article in ScienceDirect] |
| 66 | J. M. L. Martin and P. R. Taylor, ``On the vibrational spectrum of C9, C11, and C13'', Chemical Physics Letters 240, 521-525 (1995). [Article in ScienceDirect] |
| 65 | J. M. L. Martin and P. R. Taylor, ``Accurate ab initio heats of formation for the Cn clusters (n=3--10)'', Journal of Chemical Physics 102, 8270-8273 (1995) [Read in AIP Journals Online]. |
| 64 | J.M.L. Martin, J. El-Yazal, J.P. François, and R. Gijbels, ``Structures and thermochemistry of B3N3 and B4N4'', Chemical Physics Letters 232, 289-294 (1995). [Article in ScienceDirect] |
| 63 | J.M.L. Martin, J.P. François, and R. Gijbels, ``Accurate ab initio quartic force fields for the sulfur compounds H2S, CS2, OCS, and CS'', Journal of Molecular Spectroscopy 169, 445-457 (1995). [Article in IDEAL] |
| 62 | T.J. Lee, J.M.L. Martin, and P.R. Taylor, ``An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers'', Journal of Chemical Physics 102, 254-261 (1995) [Read in AIP Journals Online]. |
| 61 | J.M.L. Martin, J.P. François, and R. Gijbels, ``The anharmonic force field of thioformaldehyde, H2CS, by ab initio methods'', Journal of Molecular Spectroscopy 168, 363-373 (1994). [Article in IDEAL] |
| 60 | J.M.L. Martin, J.P. François, and R. Gijbels, ``Accurate ab initio quartic force fields and thermochemistry of FNO and ClNO'', Journal of Physical Chemistry 98, 11394-11400 (1994). [PDF from ACS Archives] |
| 59 | L. Andrews, Z. Mielke, P.R. Taylor, and J.M.L. Martin, ``Matrix infrared spectrum and ab initio calculations on the PNP radical'', Journal of Physical Chemistry 98, 10706-10709 (1994). [PDF from ACS Archives] |
| 58 | J.M.L. Martin, P.R. Taylor, J.P. François, and R. Gijbels, ``Ab initio study of the spectroscopy and thermochemistry of the C2N and CN2 molecules'', Chemical Physics Letters 226, 475-483 (1994). [Article in ScienceDirect] |
| 57 | J.M.L. Martin and P.R. Taylor, ``Basis set convergence for geometry and harmonic frequencies --- are h functions enough?'', Chemical Physics Letters 225, 473-479 (1994). [Article in ScienceDirect] |
| 56 | J.M.L. Martin and P.R. Taylor, ``Ab initio study of the isoelectronic molecules BCN, BNC, and C3 including anharmonicity'', Journal of Physical Chemistry 98, 6105-6109 (1994). [PDF from ACS Archives] |
| 55 | J.M.L. Martin and P.R. Taylor, ``Ab initio study of the molecules BC and B2C'', Journal of Chemical Physics 100, 9002-9006 (1994) [Read in AIP Journals Online]. |
| 54 | J.M.L. Martin, P.R. Taylor, J.P. François, and R. Gijbels, ``Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule'', Chemical Physics Letters 222, 517-523 (1994). [Article in ScienceDirect] |
| 53 | J.M.L. Martin, ``On the performance of correlation consistent basis sets for the calculation of total atomization energies, geometries, and harmonic frequencies'', Journal of Chemical Physics 100, 8186-8193 (1994) [Read in AIP Journals Online]. |
| 52 | J.M.L. Martin, Z. Slanina, J.P. François, and R. Gijbels, ``The structure, energetics, and harmonic vibrations of B3N and BN3'', Molecular Physics 82, 155-164 (1994). |
| 51 | M.T. Nguyen, J. Rademakers, and J.M.L. Martin, ``Concerning the heats of formation of the [C,H3,N]+. radical cations'', Chemical Physics Letters 221, 149-155 (1994). [Article in ScienceDirect] |
| 50 | J.M.L. Martin, Ab initio spectroscopy and thermochemistry: some methodological advances and applications (Royal Academy of Sciences, Literature, and Fine Arts, Brussels, 1993). |
| 49 | Z. Slanina, J.M.L. Martin, J.P. François, and R. Gijbels, ``On the relative stabilities of the linear and triangular forms of B3N'', Chemical Physics 178, 77-82 (1993). [Article in ScienceDirect] |
| 48 | J.M.L. Martin, P.R. Taylor, J.T. Yustein, T.R. Burkholder, and L. Andrews, ``Pulsed laser evaporation of boron carbon pellets --- infrared spectra and quantum chemical structures and frequencies for BC2'', Journal of Chemical Physics 99, 12-17 (1993) [Read in AIP Journals Online]. |
| 47 | J.M.L. Martin and P.R. Taylor, ``The mechanism of the reaction CH+N2 -> HCN+N'', Chemical Physics Letters 209, 143-150 (1993). [Article in ScienceDirect] |
| 46 | J.M.L. Martin, T.J. Lee, and P.R. Taylor, ``An accurate ab initio quartic force field for formaldehyde and its isotopomers'', Journal of Molecular Spectroscopy 160, 105-116 (1993). [Article in IDEAL] |
| 45 | J.M.L. Martin, P.R. Taylor, and T.J. Lee, ``Accurate ab initio quartic force fields for the ions HCO+ and HOC+'', Journal of Chemical Physics 99, 286-292 (1993); erratum 99, 9326 (1993) [Read in AIP Journals Online]. |
| 44 | L. Andrews, P. Hassanzadeh, J.M.L. Martin, and P.R. Taylor, ``Pulsed laser evaporated boron atom reactions with acetylene --- infrared spectra and quantum chemical structure and frequency calculations for several novel BC2H2 and HBC2 molecules'', Journal of Physical Chemistry 97, 5839-5847 (1993). [PDF from ACS Archives] |
| 43 | J.M.L. Martin and T.J. Lee, ``The protonation of N2O reexamined --- a case study on the reliability of various electron correlation methods for minima and transition states'', Journal of Chemical Physics 98, 7951-7957 (1993) [Read in AIP Journals Online]. |
| 42 | J.M.L. Martin, P.R. Taylor, and T.J. Lee, ``Accurate ab initio quartic force fields for the N2O and CO2 molecules'', Chemical Physics Letters 205, 535-542 (1993). [Article in ScienceDirect] |
| 41 | J.M.L. Martin, P.R. Taylor, P. Hassanzadeh, and L. Andrews, ``Boron atom reactions with acetylene --- ab initio calculated and observed isotopic infrared spectra of the borirene radical BC2H2 --- a fingerprint match'', Journal of The American Chemical Society 115, 2510-2511 (1993). [PDF from ACS Archives] |
| 40 | J.M.L. Martin, J.P. François, and R. Gijbels, ``The impact of quantum chemical methods on the interpretation of molecular spectra of carbon clusters'', Journal of Molecular Structure 294, 21-24 (1993). [Read in ScienceDirect] |
| 39 | Z. Slanina, J.M.L. Martin, J.P. François, and L. Adamowicz, ``Why computed entropies of quasi-linear species are sometimes random'', Theochem-Journal of Molecular Structure 99, 83-87 (1993). [Read in ScienceDirect] |
| 38 | L. Andrews, P. Hassanzadeh, T.R. Burkholder, and J.M.L. Martin, ``Reactions of pulsed laser produced boron and nitrogen atoms in a condensing argon stream'', Journal of Chemical Physics 98, 922-931 (1993) [Read in AIP Journals Online]. |
| 37 | Z. Slanina, J.M.L. Martin, J.P. François, and R. Gijbels, ``The structure, energetics and harmonic vibrations of B3N'', Chemical Physics Letters 201, 54-58 (1993). [Article in ScienceDirect] |
| 36 | J.M.L. Martin and T.J. Lee, ``Accurate ab initio quartic force fields for borane and BeH2'', Chemical Physics Letters 200, 502-510 (1992). [Article in ScienceDirect] |
| 35 | J.M.L. Martin, T.J. Lee, and P.R. Taylor, ``An accurate ab initio quartic force field for ammonia'', Journal of Chemical Physics 97, 8361-8371 (1992) [Read in AIP Journals Online]. |
| 34 | J.M.L. Martin, T.J. Lee, G.E. Scuseria, and P.R. Taylor, ``Ab initio multireference study of the BN molecule'', Journal of Chemical Physics 97, 6549-6556 (1992) [Read in AIP Journals Online]. |
| 33 | J.M.L. Martin, ``On the performance of large Gaussian basis sets for the computation of total atomization energies'', Journal of Chemical Physics 97, 5012-5018 (1992) [Read in AIP Journals Online]. |
| 32 | J.M.L. Martin, J.P. François, and R. Gijbels, ``First principles computation of thermochemical properties beyond the harmonic approximation. 2. Application to the amino radical NH2'', Journal of Chemical Physics 97, 3530-3536 (1992) [Read in AIP Journals Online]. |
| 31 | J.M.L. Martin, J.P. François, and R. Gijbels, ``First principles computation of thermochemical properties beyond the harmonic approximation. 1. Method and application to the water molecule and its isotopomers'', Journal of Chemical Physics 96, 7633-7645 (1992) [Read in AIP Journals Online]. |
| 30 | J.M.L. Martin, J.P. François, and R. Gijbels, ``The structure, stability, and infrared spectrum of B2N, B2N+, B2N-, BO, B2O and B2N2'', Chemical Physics Letters 193, 243-250 (1992). [Article in ScienceDirect] |
| 29 | J. M. L. Martin, J.P. François, and R. Gijbels, ``Ab initio study of boron, nitrogen, and boron-nitrogen clusters potential energy surface of B4 and total atomization energies of B2, B3, and B4'', Chemical Physics Letters 189, 529-536 (1992). [Article in ScienceDirect] |
| 28 | J.M.L. Martin, J.P. François, R. Gijbels, and J. Almlöf, ``Structure and infrared spectroscopy of the C11 molecule'', Chemical Physics Letters 187, 367-374 (1991). [Article in ScienceDirect] |
| 27 | J.M.L. Martin, J.P. François, and R. Gijbels, ``The rotational partition function of the symmetric top and the effect of K-doubling thereon'', Chemical Physics Letters 187, 375-386 (1991). [Article in ScienceDirect] |
| 26 | J.M.L. Martin, J.P. François, and R. Gijbels, ``On the heat of formation of C5 and higher carbon clusters'', Journal of Chemical Physics 95, 9420-9421 (1991) [Read in AIP Journals Online]. |
| 25 | J.M.L. Martin, J.P. François, and R. Gijbels, ``On the effect of centrifugal stretching on the rotational partition function of an asymmetric top'', Journal of Chemical Physics 95, 8374-8389 (1991) [Read in AIP Journals Online]. |
| 24 | P.R. Taylor, J.M.L. Martin, J.P. François, and R. Gijbels, ``Ab initio study of the C3+ cation using multireference methods'', Journal of Physical Chemistry 95, 6530-6534 (1991). [PDF from ACS Archives] |
| 23 | J.M.L. Martin, J.P. François, and R. Gijbels, ``Ab initio spectroscopy and thermochemistry of the BN molecule'', Zeitschrift Fur Physik D-Atoms, Molecules and Clusters 21, 47-55 (1991). |
| 22 | J.M.L. Martin, J.P. François, and R. Gijbels, ``Ab initio study of the structure, infrared spectra, and heat of formation of C4'', Journal of Chemical Physics 94, 3753-3761 (1991) [Read in AIP Journals Online]. |
| 21 | J. M. L. Martin, J.P. François, and R. Gijbels, ``A critical comparison of MINDO/3, MNDO, AM1, and PM3 for a model problem --- carbon clusters C2-C10. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants'', Journal of Computational Chemistry 12, 52-70 (1991). [DOI broken, direct URL] |
| 20 | J.M.L. Martin, J.P. François, and R. Gijbels, ``Ab initio study of the infrared spectra of linear Cn clusters (n = 6--9)'', Journal of Chemical Physics 93, 8850-8861 (1990) [Read in AIP Journals Online]. |
| 19 | J.M.L. Martin, J.P. François, and R. Gijbels, ``On the geometrical structure of the C3+ cation --- an ab initio study'', Journal of Chemical Physics 93, 5037-5045 (1990) [Read in AIP Journals Online]. |
| 18 | J.M.L. Martin, J.P. François, and R. Gijbels, ``The dissociation energy of N3'', Journal of Chemical Physics 93, 4485-4487 (1990) [Read in AIP Journals Online]. |
| 17 | J.M.L. Martin, J.P. François, and R. Gijbels, ``Accurate ab initio spectroscopic and thermodynamic properties for the SiC molecule'', Journal of Chemical Physics 92, 6655-6667 (1990) [Read in AIP Journals Online]. |
| 16 | J.M.L. Martin, J.P. François, and R. Gijbels, ``Some cost-effective approximations to CCSD and QCISD'', Chemical Physics Letters 172, 354-360 (1990). [Article in ScienceDirect] |
| 15 | J.M.L. Martin, J.P. François, and R. Gijbels, ``On size-consistency corrections for limited configuration-interaction calculations'', Chemical Physics Letters 172, 346-353 (1990). [Article in ScienceDirect] |
| 14 | J.M.L. Martin, J.P. François, and R. Gijbels, ``Unusually large effects of single excitations on the geometry of radical species and limiting spin-projection invariance of some correlated methods'', Chemical Physics Letters 166, 295-302 (1990). [Article in ScienceDirect] |
| 13 | J.J.P. Stewart, J.M.L. Martin, and J.P. François, MOPAC 5.00: a general purpose molecular orbital package (CDC version), QCPE 455/CDCM; see also QCPE Bulletin 10, 9 (1990) for announcement. |
| 12 | R. Voets, J.P. François, J.M.L. Martin, J. Mullens, J. Yperman, and L.C. Vanpoucke, ``Theoretical study of the proton affinities of 2-monosubstituted, 3-monosubstituted, and 4-monosubstituted phenolate ions in the gas phase by means of MINDO/3, MNDO, and AM1'', Journal of Computational Chemistry 11, 269-290 (1990). [DOI broken, direct URL] |
| 11 | J. M. L. Martin, J. P. François, and R. Gijbels, ``Isomers and thermochemistry of B3, B2N, BN2, and N3'', Colloque de Physique 50 C 5, 873-885 (1989). |
| 10 | R. Voets, J. P. François, J. M. L. Martin, J. Mullens, J. Yperman, and L. C. Van Poucke, ``Theoretical study of the proton affinities of 2-, 3-, and 4-monosubstituted pyridines in the gas phase by means of MINDO/3, MNDO, and AM1'', Journal of Computational Chemistry 10, 449-468 (1989). [DOI broken, direct URL] |
| 9 | J. M. L. Martin, J. P. François, and R. Gijbels, ``Ab initio study of the proton affinity of a number of ortho-substituted pyridines'', Journal of Computational Chemistry 10, 346-357 (1989). [DOI broken, direct URL] |
| 8 | J. M. L. Martin, J. P. François, and R. Gijbels, ``Ab initio study of boron, nitrogen, and boron-nitrogen clusters. I. Isomers and thermochemistry of B3, B2N, BN2, and N3'', Journal of Chemical Physics 90, 6469-6485 (1989) [Read in AIP Journals Online]. |
| 7 | J. M. L. Martin, J. P. François, and R. Gijbels, ``Note on the vibrational spectrum of C4 and C5'', Journal of Chemical Physics 90, 3403-3405 (1989) [Read in AIP Journals Online]. |
| 6 | J. M. L. Martin, J. P. François, and R. Gijbels, ``Comment on `A theoretical study of the dissociation energy of BH using quadratic configuration interaction' [J.Chem.Phys. 90,2522(1989)]'', Journal of Chemical Physics 91, 4425-4426 (1989) [Read in AIP Journals Online]. |
| 5 | J. M. L. Martin, J. P. François, and R. Gijbels, ``Accurate ab initio predictions of the dissociation energy and heat of formation of first-row hydride species'', Chemical Physics Letters 163, 387-391 (1989). [Article in ScienceDirect] |
| 4 | J. M. L. Martin, J. P. François, and R. Gijbels, ``On the validity of Pople's infinite-order Møller-Plesset extrapolation and an alternative formula within MBP/CC theories'', Chemical Physics Letters 157, 217-223 (1989). [Article in ScienceDirect] |
| 3 | J.M.L. Martin, J.P. François, and R. Gijbels, ``Combined bond-polarization basis sets for accurate determination of dissociation energies. 3. Basis set superposition error in polyatomic systems'', Theoretica Chimica Acta 76, 195-209 (1989). |
| 2 | J.M.L. Martin, J.P. François, and R. Gijbels, ``Combined bond-polarization basis sets for accurate determination of dissociation energies. 2. Basis set superposition error as a function of the parent basis set'', Journal of Computational Chemistry 10, 875-886 (1989). [DOI broken, direct URL] |
| 1 | J. M. L. Martin, J. P. François, and R. Gijbels, ``Combined bond-polarization function basis sets for accurate ab initio calculations of the dissociation energies of AHn molecules (A = Li to F)'', Journal of Computational Chemistry 10, 152-162 (1989). [DOI broken, direct URL] |