Gershom (Jan M.L.) Martin The Lady Thatcher Professorial Chair in Chemistry Dept. of Organic Chemistry | Faculty of Chemistry | Weizmann Institute of Science | Rehovot | Israel

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Jan M.L. Martin: Scientific Publications

227	Alexander M. Khenkin, Irena Efremenko, Lev Weiner, Jan M. L. Martin and Ronny Neumann, "Photochemical Reduction of Carbon Dioxide Catalyzed by a Ruthenium Substituted Polyoxometalate", Chemistry - A European Journal, EarlyView [DOI seems to be broken; Alternate download link]
226	David Gruzman, Amir Karton, and Jan M.L. Martin, "Performance of ab initio and density functional methods for conformational equilibria of CnH2n+2 alkane isomers (n=2-8)", Journal of Physical Chemistry A 113, 11974-11983 (2009) [Walter Thiel festschrift; Read in ACS Journals online; Read preprint in arXiv.org; Web-enhanced electronic supplementary information: main site, backup site]. [Commentary by Steven Bachrach at CompOrgChem blog]
225	Michael Montag, Irena Efremenko, Revital Cohen, Linda J. W. Shimon, Gregori Leitus, Yael Diskin-Posner, Yehoshoa Ben-David, Hiyam Salem, Jan M.L. Martin, and David Milstein, "Effect of CO on the oxidative addition of arene C-H bonds by cationic RhI complexes", Chemistry - A European Journal, EarlyView (2009) [Yitzhak Apeloig festschrift; Read online].
224	Olena V. Zenkina, Amir Karton, Linda J. W. Shimon, Jan M. L. Martin, and Milko E. van der Boom, "A Coordination Controlled Aryl-Halide Oxidative Addition to Platinum", Chemistry - A European Journal 15, 10025-10028 (2009) [Read online].
223	Ericka C. Barnes, George A. Petersson, John A. Montgomery, Jr., Michael J. Frisch, and Jan M.L. Martin, "Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory", Journal of Chemical Theory and Computation 5, 2687-2693 (2009) [Read online].
222	Amir Karton, David Gruzman, and Jan M.L. Martin, "Benchmark thermochemistry of the CnH2n+2 alkane isomers (n=2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria", Journal of Physical Chemistry A 113, 8434-8447 (2009) [Read in ACS Journals Online; Read preprint in arXiv.org].
221	Tamar Ansbacher, Hemant Srivastava, Jan M.L. Martin, and Avital Shurki, "Can DFT Methods Correctly and Efficiently Predict the Coordination Number of Copper(I) Complexes? A Case Study", Journal of Computational Chemistry, 31(1), 75-83 (2009). [Read online].
220	Amir Karton, Ilia Kaminker, and Jan M. L. Martin, "An economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds", Journal of Physical Chemistry A 113, 7610-7620 (2009) [R. Benny Gerber issue; Read online].
219	Irena Efremenko, Siden Top, Jan M.L. Martin, and Richard H. Fish, "A DFT study on the mechanism of a novel, regioselective, intramolecular N-pi rearrangement of cis and trans-eta1-N-Cp*Rh-hydroxytamoxifen complexes to their eta6 derivatives; potential breast cancer pharmaceuticals and fluorescent probes", Dalton Transactions, 4334-4343 (2009) [Read online].
218	Amir Karton, Alex Tarnopolsky, and Jan M. L. Martin, "Atomization energies of the carbon clusters Cn (n=2--10) revisited by means of W4 theory and density functional methods", Molecular Physics 107, 977-990 (2009) [Henry F. Schaefer III issue; Read online; preprint in arXiv.org].
217	Amir Karton, Srinivasan Parthiban, and Jan M. L. Martin, "Post-CCSD(T) ab initio thermochemistry of halogen oxides and related hydrides XOX, XOOX, HOX, XOn, and HXOn (X=F,Cl), and evaluation of DFT methods for these systems", Journal of Physical Chemistry A, 113, 4802-4816 (2009) [George C. Schatz Festschrift; Read in ACS Journals ASAP].
216	Elena Poverenov, Irena Efremenko, Anatoly I. Frenkel, Yehoshoa Ben-David, Linda J. W. Shimon, Gregory Leitus, Leonid Konstantinovski, Jan M. L. Martin, and David Milstein, "Evidence for a terminal Pt(iv)-oxo complex exhibiting diverse reactivity", Nature 455, 1093-1096 (2008) Read online
215	Amir Karton, Alex Tarnopolsky, Jean-François Lamère, George C. Schatz, and Jan M. L. Martin, "Highly accurate first-principles benchmark datasets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics", Journal of Physical Chemistry A 112, 12868-12886 (2008). [Sason Shaik issue; Read paper in ACS Journals online (subscribers); Supporting information; Request e-reprint (nonsubscribers)].
214	Michael Montag, Irena Efremenko, Revital Cohen, Gregory Leitus, Linda J. W. Shimon, Yael Diskin-Posner, Yehoshoa Ben-David, Jan M. L. Martin, and David Milstein, "The Impact of Weak C-H...Rh Interactions on the Structure and Reactivity of trans-[Rh(CO)2(phosphine)2]+: An Experimental and Theoretical Examination", Chemistry - A European Journal 14, 8183-8194 (2008) [Read in Wiley-VCH Journals online]
213	Tanya Shirman, Linda J. W. Shimon, Tarkeshwar Gupta, Jean-François Lamère, Jan M. L. Martin, and Milko E. van der Boom, "Halogen-Bonded Supramolecular Assemblies Based on Phenylethynyl Pyridine Derivatives: Driving Crystal Packing through Systematic Chemical Modifications", Crystal Growth and Design 8, 3066-3072 (2008). [Read in ACS Journals online (subscribers); Supporting information ]
212	Olena Zenkina, Amir Karton, Dalia Freeman, Linda J. W. Shimon, Jan M. L. Martin, and Milko E. van der Boom, "Directing Aryl I vs. Aryl Br Bond Activation by Nickel via a Ring Walking Process", Inorganic Chemistry 47, 5114-5121 (2008) [Read in ACS Journals Online].
211	Alex Tarnopolsky, Amir Karton, Rotem Sertchook, Dana Vuzman, and Jan M. L. Martin, "Double-hybrid functionals for thermochemical kinetics" [LETTER], Journal of Physical Chemistry A 112, 3-8 (2008) [Read in ACS Journals Online: part of free sample issue].
210	Chen Levi, Jan M. L. Martin, and Ilana Bar, "Fundamental Vibrational Frequencies and Dominant Resonances in Methylamine Isotopologues by Ab Initio and Density Functional Theory Methods ", Journal of Computational Chemistry 29, 1268-1276 (2008) [Read online].
209	Arnold M. Raitsimring, Chidambaram Gunanathan, Alexey Potapov, Irena Efremenko, Jan M. L. Martin, David Milstein, and Daniella Goldfarb, "Gd3+ complexes as potential spin labels for high field pulsed EPR distance measurements", Journal of the American Chemical Society 129, 14138-14139 (2007) [Read in ACS journals Online].
208	A. Daniel Boese, Jan M. L. Martin, and Wim Klopper, "Basis set limit coupled cluster study of H-bonded systems and assessment of more approximate methods", Journal of Physical Chemistry A 111, 11122-11133 (2007) [Read in ACS Journals Online].
207	Amir Karton and Jan M. L. Martin, "W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of phosphorus atom correct?", Molecular Physics 105, 2499 (2007) [special issue in honor of Peter Pulay] [Read online; Preprint in arXiv.org].
206	Revital Cohen, Kurt Stokbro, Jan M. L. Martin, and Mark A. Ratner, "Charge Transport in Conjugated Aromatic Molecular Junctions: Molecular Conjugation and Molecule-Electrode Coupling", Journal of Physical Chemistry C 111, 14893 -14902 (2007). [Read in ACS Journals Online]
205	Amir Karton, Peter R. Taylor, and Jan M. L. Martin, "Basis set convergence of post-CCSD contributions to molecular binding energies", Journal of Chemical Physics 127, 064104 (2007) [Read in AIP Journals Online; Preprint at arXiv.org].
204	Amir Karton and Jan M. L. Martin, "Heats of formation of beryllium, boron, aluminum, and silicon re-examined by means of W4 theory", Journal of Physical Chemistry A 111, 5936-5944 (2007). [Read in ACS Journals Online]
203	Amir Karton, Branko Ruscic, and Jan M. L. Martin, "Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born-Oppenheimer corrections for a 'simple' organic molecule", Journal of Molecular Structure (THEOCHEM) 811, 345-353 (2007) [Read online]
202	Olga Guliamov, Jan M. L. Martin, and Leeor Kronik, "Polarizability of Small Carbon Cluster Anions from First Principles", Journal of Physical Chemistry A 111, 2028-2032 (2007) [Read online]
201	Michael Montag, Leonid Schwartsburd, Revital Cohen, Gregory Leitus, Yehoshoa Ben-David, Jan M. L. Martin, and David Milstein, "The Unexpected Role of CO in C--H Oxidative Addition by a Cationic Rhodium(I) Complex", Angewandte Chemie International Edition 46, 1901-1904 (2007) [Read online]
200	Amir Karton, Elena Rabinovich, Jan M.L. Martin*, and Branko Ruscic, "W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions", Journal of Chemical Physics 125, 144108 (2006) [Read online; Preprint in arXiv.org; Supporting information]
199	Amir Karton and Jan M.L. Martin, "The lowest singlet-triplet excitation energy of BN: a converged coupled cluster perspective", Journal of Chemical Physics 125, 144313 (2006) [Read online; Preprint in arXiv.org].
198	André C. B. Lucassen, Amir Karton, Gregory Leitus, Linda J. W. Shimon, Jan M. L. Martin, and Milko E. van der Boom, "Cocrystallization of Sym-Triiodo-Trifluorobenzene with Bipyridyl Donors: Consistent Formation of Two Instead of Anticipated Three N...I Halogen bonds", Crystal Growth and Design 7, 386-392 (2007) [Read online].
197	Moran Feller, Amir Karton, Gregory Leitus, Jan M.L. Martin, and David Milstein, "Selective Sp3 C--H Activation of Ketones at the (Less Acidic) beta Position by Ir(I). Origin of Regioselectivity and Water Effect", Journal of the American Chemical Society 128, 12400-12401 (2006) [Read online in ACS Journals Online; Supporting Info].
196	Mark A. Iron, H. Christine Lo, Jan M.L. Martin, and Ehud Keinan, "Proton Walk in the Aqueous Platinum Complex TpPtMeCO via a Sticky Methane Ligand", Chemistry - A European Journal 13, 2812-2823 (2007); [Read online].
195	Eyal Ben-Ari, Revital Cohen, Mark Gandelman, Linda J. W. Shimon, Jan M. L. Martin, and David Milstein, "Ortho C-H Activation of Haloarenes and Anisole by an Electron-rich Ir(I) Complex. Origin of Chemo- and Regio-Selectivity. An Experimental and Theoretical Study", Organometallics 25, 3190-3210 (2006) [Read in ACS Journals Online; Supporting information]. [NEW: Get ACS Articles on Request e-reprint]
194	Rotem Sertchook, A. Daniel Boese, and Jan M. L. Martin, "Rozen's epoxidation reagent, CH3CN...HOF: a theoretical study of its structure, vibrational spectroscopy, and reaction mechanism", Journal of Physical Chemistry A 110, 8275-8281 (2006) [Chava Lifshitz memorial issue; Read in ACS Journals Online; Supporting information URL]. [NEW: Get ACS Articles on Request e-reprint]
193	Miriam M. Quintal, Amir Karton, Mark A. Iron, A. Daniel Boese, and Jan M. L. Martin, "Benchmark study of DFT functionals for late transition metal reactions", Journal of Physical Chemistry A 110, 709-716 (2006) [Donald G. Truhlar festschrift; Read in ACS Journals Online; Supporting information]. [NEW: Get ACS Articles on Request e-reprint]
192	Amir Karton and Jan M. L. Martin, "Comment on: 'Estimating the Hartree-Fock limit from finite basis set calculations' [Jensen F (2005) Theor Chem Acc 113:267]", Theoretical Chemistry Accounts 115, 330-333 (2006) [Read in Springer Online; Preprint at arXiv.org].
191	Jan M. L. Martin, "Heats of formation of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. Probing the limits of W1 and W2 theory", Journal of Molecular Structure (THEOCHEM) 771, 19-26 (2006) [WATOC'05 special issue]. [Read online; Preprint on arXiv.org]
190	A. Daniel Boese and Jan M. L. Martin, "Anharmonic force fields of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. An extreme case of inner polarization", Journal of Molecular Structure 780-781, 310-316 (2006) [special issue in honor of Jean Demaison]. [Read in Elsevier Articles in Press; Preprint on arXiv.org; Supporting Information]
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 Physical Chemistry A 109, 9156-9168 (2005). [Read in ACS Journals ASAP]
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 413, 440-444 (2005). [Read in ScienceDirect]
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; highlight in Chemical and Engineering News].
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]. [NEW: Get ACS Articles on Request e-reprint]
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] [NEW: Get ACS Articles on Request e-reprint]
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] [NEW: Get ACS Articles on Request e-reprint]
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] [UPDATE: included in latest Gaussian 03 release (D.01)]
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] [NEW: Get ACS Articles on Request e-reprint]
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] [NEW: Get ACS Articles on Request e-reprint]
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]+: A Theoretical Mechanistic Investigation and Insight into Cooperativity Effects in this System" Journal of the American Chemical Society 125, 11430-11441 (2003) [Read in ACS Journals Online; Local Supporting Information; ACS Supporting Information] [NEW: Get ACS Articles on Request e-reprint]
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). [Read online; Local Supporting Information; ACS Supporting Information]. [NEW: Get ACS Articles on Request e-reprint]
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 information] [NEW: Get ACS Articles on Request e-reprint]
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 [Read ePrint in arXiv.org; 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] [NEW: Get ACS Articles on Request e-reprint]
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] [NEW: Get ACS Articles on Request e-reprint]
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; 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]. [NEW: Get ACS Articles on Request e-reprint]
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] [NEW: Get ACS Articles on Request e-reprint]
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] [NEW: Get ACS Articles on Request e-reprint]
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]. [NEW: Get ACS Articles on Request e-reprint]
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] [NEW: Get ACS Articles on Request e-reprint]
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] [NEW: Get ACS Articles on Request e-reprint]
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] [NEW: Get ACS Articles on Request e-reprint]
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. Read in ScienceDirect online
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] [NEW: Get ACS Articles on Request e-reprint]
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). [Read online in MetaPress]
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). [Read online in MetaPress]
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). [Read online in MetaPress]
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). [Read online]
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). [Read online]
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). [Read online]
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). [Read online]
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). [Read online in SpringerLink]
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). [Read online]
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). [Read online]