| Year |
Citation |
Score |
| 2016 |
Sylvetsky N, Peterson KA, Karton A, Martin JM. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? The Journal of Chemical Physics. 144: 214101. PMID 27276939 DOI: 10.1063/1.4952410 |
0.632 |
|
| 2016 |
Brauer B, Kesharwani MK, Kozuch S, Martin JM. The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 26950084 DOI: 10.1039/C6Cp00688D |
0.769 |
|
| 2015 |
Liakos DG, Sparta M, Kesharwani MK, Martin JM, Neese F. Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. Journal of Chemical Theory and Computation. 11: 1525-39. PMID 26889511 DOI: 10.1021/Ct501129S |
0.411 |
|
| 2015 |
Manna D, Martin JM. What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach. The Journal of Physical Chemistry. A. PMID 26654916 DOI: 10.1021/Acs.Jpca.5B10266 |
0.43 |
|
| 2015 |
Kesharwani MK, Karton A, Martin JM. Benchmark ab initio conformational energies for the proteinogenic amino acids through explicitly correlated methods. Assessment of density functional methods. Journal of Chemical Theory and Computation. PMID 26653705 DOI: 10.1021/Acs.Jctc.5B01066 |
0.642 |
|
| 2015 |
Kesharwani MK, Kozuch S, Martin JM. Comment on "Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0" [J. Chem. Phys. 136, 174103 (2012)]. The Journal of Chemical Physics. 143: 187101. PMID 26567688 DOI: 10.1063/1.4934819 |
0.747 |
|
| 2015 |
Karton A, Schreiner PR, Martin JM. Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures. Journal of Computational Chemistry. PMID 26096132 DOI: 10.1002/Jcc.23963 |
0.621 |
|
| 2015 |
Fogler E, Efremenko I, Gargir M, Leitus G, Diskin-Posner Y, Ben-David Y, Martin JM, Milstein D. New ruthenium nitrosyl pincer complexes bearing an O2 ligand. Mono-oxygen transfer. Inorganic Chemistry. 54: 2253-63. PMID 25695626 DOI: 10.1021/Ic502832J |
0.514 |
|
| 2015 |
Kesharwani MK, Brauer B, Martin JM. Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided? The Journal of Physical Chemistry. A. 119: 1701-14. PMID 25296165 DOI: 10.1021/Jp508422U |
0.361 |
|
| 2014 |
Brauer B, Kesharwani MK, Martin JM. Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions. Journal of Chemical Theory and Computation. 10: 3791-9. PMID 26588524 DOI: 10.1021/Ct500513B |
0.37 |
|
| 2014 |
Martin JM, Kesharwani MK. Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies. Journal of Chemical Theory and Computation. 10: 2085-90. PMID 26580535 DOI: 10.1021/Ct500174Q |
0.302 |
|
| 2014 |
Wann DA, Rankin DW, McCaffrey PD, Martin JM, Mawhorter RJ. Equilibrium gas-phase structures of sodium fluoride, bromide, and iodide monomers and dimers. The Journal of Physical Chemistry. A. 118: 1927-35. PMID 24552540 DOI: 10.1021/Jp411202T |
0.328 |
|
| 2014 |
Kozuch S, Bachrach SM, Martin JM. Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bonds. The Journal of Physical Chemistry. A. 118: 293-303. PMID 24328111 DOI: 10.1021/Jp410723V |
0.763 |
|
| 2013 |
Kozuch S, Martin JM. Halogen Bonds: Benchmarks and Theoretical Analysis. Journal of Chemical Theory and Computation. 9: 1918-31. PMID 26583543 DOI: 10.1021/Ct301064T |
0.763 |
|
| 2013 |
Khenkin AM, Efremenko I, Martin JM, Neumann R. Polyoxometalate-catalyzed insertion of oxygen from O(2) into tin-alkyl bonds. Journal of the American Chemical Society. 135: 19304-10. PMID 24313591 DOI: 10.1021/Ja409559H |
0.522 |
|
| 2013 |
Kozuch S, Martin JM. Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory. Journal of Computational Chemistry. 34: 2327-44. PMID 23983204 DOI: 10.1002/Jcc.23391 |
0.743 |
|
| 2013 |
Martin JM. What can we learn about dispersion from the conformer surface of n-pentane? The Journal of Physical Chemistry. A. 117: 3118-32. PMID 23452230 DOI: 10.1021/Jp401429U |
0.365 |
|
| 2013 |
Goerigk L, Karton A, Martin JM, Radom L. Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution. Physical Chemistry Chemical Physics : Pccp. 15: 7028-31. PMID 23403537 DOI: 10.1039/C3Cp00057E |
0.636 |
|
| 2013 |
Fogueri UR, Kozuch S, Karton A, Martin JM. The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule. The Journal of Physical Chemistry. A. 117: 2269-77. PMID 23379303 DOI: 10.1021/Jp312644T |
0.796 |
|
| 2013 |
Martin JM. The eight-valence-electron systems re-examined: convergence of the coupled-cluster series and performance of quasiperturbative methods for quadruple excitations Molecular Physics. 112: 785-793. DOI: 10.1080/00268976.2013.861526 |
0.362 |
|
| 2012 |
Karton A, Martin JM. Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)]. The Journal of Chemical Physics. 136: 197101. PMID 22612114 DOI: 10.1063/1.4719180 |
0.596 |
|
| 2012 |
Karton A, Martin JM. Explicitly correlated Wn theory: W1-F12 and W2-F12. The Journal of Chemical Physics. 136: 124114. PMID 22462842 DOI: 10.1063/1.3697678 |
0.564 |
|
| 2012 |
Yeung LY, Okumura M, Zhang J, Minton TK, Paci JT, Karton A, Martin JM, Camden JP, Schatz GC. O(3P) + CO2 collisions at hyperthermal energies: dynamics of nonreactive scattering, oxygen isotope exchange, and oxygen-atom abstraction. The Journal of Physical Chemistry. A. 116: 64-84. PMID 22185296 DOI: 10.1021/Jp2080379 |
0.63 |
|
| 2011 |
Karton A, Martin JM. Basis set convergence of explicitly correlated double-hybrid density functional theory calculations. The Journal of Chemical Physics. 135: 144119. PMID 22010710 DOI: 10.1063/1.3647980 |
0.625 |
|
| 2011 |
Kozuch S, Martin JM. DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections. Physical Chemistry Chemical Physics : Pccp. 13: 20104-7. PMID 21993810 DOI: 10.1039/C1Cp22592H |
0.725 |
|
| 2011 |
Kozuch S, Martin JM. The rate-determining step is dead. Long live the rate-determining state! Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1413-8. PMID 21523880 DOI: 10.1002/Cphc.201100137 |
0.692 |
|
| 2011 |
Kozuch S, Martin JM. What makes for a good catalytic cycle? A theoretical study of the SPhos ligand in the Suzuki-Miyaura reaction. Chemical Communications (Cambridge, England). 47: 4935-7. PMID 21442112 DOI: 10.1039/C1Cc10717H |
0.721 |
|
| 2010 |
Karton A, Martin JM. Performance of W4 theory for spectroscopic constants and electrical properties of small molecules. The Journal of Chemical Physics. 133: 144102. PMID 20949982 DOI: 10.1063/1.3489113 |
0.547 |
|
| 2010 |
Efremenko I, Poverenov E, Martin JM, Milstein D. DFT study of the structure and reactivity of the terminal Pt(IV)-oxo complex bearing no electron-withdrawing ligands. Journal of the American Chemical Society. 132: 14886-900. PMID 20879796 DOI: 10.1021/Ja105197X |
0.54 |
|
| 2010 |
Hioe J, Karton A, Martin JM, Zipse H. Borane-lewis base complexes as homolytic hydrogen atom donors. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 6861-5. PMID 20449854 DOI: 10.1002/Chem.200903395 |
0.619 |
|
| 2010 |
Khenkin AM, Efremenko I, Weiner L, Martin JM, Neumann R. Photochemical reduction of carbon dioxide catalyzed by a ruthenium-substituted polyoxometalate. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 1356-64. PMID 20013770 DOI: 10.1002/Chem.200901673 |
0.544 |
|
| 2010 |
Montag M, Efremenko I, Cohen R, Shimon LJ, Leitus G, Diskin-Posner Y, Ben-David Y, Salem H, Martin JM, Milstein D. Effect of CO on the oxidative addition of arene C-H bonds by cationic rhodium complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 328-53. PMID 19918810 DOI: 10.1002/Chem.200901526 |
0.499 |
|
| 2010 |
Ansbacher T, Srivastava HK, Martin JM, Shurki A. Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study. Journal of Computational Chemistry. 31: 75-83. PMID 19412907 DOI: 10.1002/Jcc.21277 |
0.39 |
|
| 2010 |
Hioe J, Karton A, Martin J, Zipse H. Corrigendum: Borane-Lewis Base Complexes as Homolytic Hydrogen Atom Donors Chemistry - a European Journal. 16: 6722-6722. DOI: 10.1002/Chem.201090111 |
0.556 |
|
| 2009 |
Barnes EC, Petersson GA, Montgomery JA, Frisch MJ, Martin JM. Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory. Journal of Chemical Theory and Computation. 5: 2687-93. PMID 26631782 DOI: 10.1021/Ct900260G |
0.365 |
|
| 2009 |
Gruzman D, Karton A, Martin JM. Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8). The Journal of Physical Chemistry. A. 113: 11974-83. PMID 19795892 DOI: 10.1021/Jp903640H |
0.633 |
|
| 2009 |
Zenkina OV, Karton A, Shimon LJ, Martin JM, van der Boom ME. A coordination controlled aryl-halide oxidative addition to platinum. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 10025-8. PMID 19731275 DOI: 10.1002/Chem.200901781 |
0.522 |
|
| 2009 |
Efremenko I, Top S, Martin JM, Fish RH. 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 (Cambridge, England : 2003). 4334-43. PMID 19662311 DOI: 10.1039/B819474B |
0.33 |
|
| 2009 |
Karton A, Gruzman D, Martin JM. Benchmark thermochemistry of the C(n)H(2n+2) alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria. The Journal of Physical Chemistry. A. 113: 8434-47. PMID 19569667 DOI: 10.1021/Jp904369H |
0.583 |
|
| 2009 |
Karton A, Kaminker I, Martin JM. Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds. The Journal of Physical Chemistry. A. 113: 7610-20. PMID 19265420 DOI: 10.1021/Jp900056W |
0.604 |
|
| 2009 |
Karton A, Parthiban S, Martin JM. 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. The Journal of Physical Chemistry. A. 113: 4802-16. PMID 19159205 DOI: 10.1021/Jp8087435 |
0.616 |
|
| 2008 |
Karton A, Tarnopolsky A, Lamère JF, Schatz GC, Martin JM. Highly accurate first-principles benchmark data sets 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. The Journal of Physical Chemistry. A. 112: 12868-86. PMID 18714947 DOI: 10.1021/Jp801805P |
0.699 |
|
| 2008 |
Montag M, Efremenko I, Cohen R, Leitus G, Shimon LJ, Diskin-Posner Y, Ben-David Y, Martin JM, Milstein D. 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 (Weinheim An Der Bergstrasse, Germany). 14: 8183-94. PMID 18698575 DOI: 10.1002/Chem.200801171 |
0.527 |
|
| 2008 |
Zenkina OV, Karton A, Freeman D, Shimon LJ, Martin JM, van der Boom ME. Directing aryl-I versus Aryl-Br bond activation by nickel via a ring walking process. Inorganic Chemistry. 47: 5114-21. PMID 18484721 DOI: 10.1021/Ic702289N |
0.616 |
|
| 2008 |
Levi C, Martin JM, Bar I. Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues by ab initio and density functional theory methods. Journal of Computational Chemistry. 29: 1268-76. PMID 18161681 DOI: 10.1002/Jcc.20885 |
0.386 |
|
| 2008 |
Tarnopolsky A, Karton A, Sertchook R, Vuzman D, Martin JM. Double-hybrid functionals for thermochemical kinetics. The Journal of Physical Chemistry. A. 112: 3-8. PMID 18081266 DOI: 10.1021/Jp710179R |
0.593 |
|
| 2007 |
Raitsimring AM, Gunanathan C, Potapov A, Efremenko I, Martin JM, Milstein D, Goldfarb D. Gd3+ complexes as potential spin labels for high field pulsed EPR distance measurements. Journal of the American Chemical Society. 129: 14138-9. PMID 17963387 DOI: 10.1021/Ja075544G |
0.489 |
|
| 2007 |
Boese AD, Martin JM, Klopper W. Basis set limit coupled cluster study of h-bonded systems and assessment of more approximate methods. The Journal of Physical Chemistry. A. 111: 11122-33. PMID 17929777 DOI: 10.1021/Jp072431A |
0.665 |
|
| 2007 |
Karton A, Taylor PR, Martin JM. Basis set convergence of post-CCSD contributions to molecular atomization energies. The Journal of Chemical Physics. 127: 064104. PMID 17705585 DOI: 10.1063/1.2755751 |
0.68 |
|
| 2007 |
Karton A, Martin JM. Heats of formation of beryllium, boron, aluminum, and silicon re-examined by means of W4 theory. The Journal of Physical Chemistry. A. 111: 5936-44. PMID 17567115 DOI: 10.1021/Jp071690X |
0.583 |
|
| 2007 |
Guliamov O, Kronik L, Martin JM. Polarizability of small carbon cluster anions from first principles. The Journal of Physical Chemistry. A. 111: 2028-32. PMID 17388282 DOI: 10.1021/Jp068443Y |
0.394 |
|
| 2007 |
Montag M, Schwartsburd L, Cohen R, Leitus G, Ben-David Y, Martin JM, Milstein D. The unexpected role of CO in C--H oxidative addition by a cationic rhodium(I) complex. Angewandte Chemie (International Ed. in English). 46: 1901-4. PMID 17274087 DOI: 10.1002/Anie.200604357 |
0.542 |
|
| 2007 |
Lo HC, Iron MA, Martin JM, Keinan E. Proton walk in the aqueous platinum complex [TpPtMeCO] via a sticky sigma-methane ligand. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2812-23. PMID 17236226 DOI: 10.1002/Chem.200600709 |
0.637 |
|
| 2006 |
Karton A, Martin JM. The lowest singlet-triplet excitation energy of BN: A converged coupled cluster perspective. The Journal of Chemical Physics. 125: 144313. PMID 17042596 DOI: 10.1063/1.2352752 |
0.598 |
|
| 2006 |
Karton A, Rabinovich E, Martin JM, Ruscic B. W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions. The Journal of Chemical Physics. 125: 144108. PMID 17042580 DOI: 10.1063/1.2348881 |
0.619 |
|
| 2006 |
Feller M, Karton A, Leitus G, Martin JM, Milstein D. Selective sp3 C-H activation of ketones at the beta position by Ir(I). Origin of regioselectivity and water effect. Journal of the American Chemical Society. 128: 12400-1. PMID 16984174 DOI: 10.1021/Ja0641352 |
0.666 |
|
| 2006 |
Sertchook R, Boese AD, Martin JM. Rozen's epoxidation reagent, CH3CN.HOF: a theoretical study of its structure, vibrational spectroscopy, and reaction mechanism. The Journal of Physical Chemistry. A. 110: 8275-81. PMID 16821811 DOI: 10.1021/Jp055487I |
0.651 |
|
| 2006 |
Quintal MM, Karton A, Iron MA, Boese AD, Martin JM. Benchmark study of DFT functionals for late-transition-metal reactions. The Journal of Physical Chemistry. A. 110: 709-16. PMID 16405344 DOI: 10.1021/Jp054449W |
0.776 |
|
| 2006 |
Martin JM. 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. DOI: 10.1016/J.Theochem.2006.03.035 |
0.402 |
|
| 2005 |
Karton A, Iron MA, van der Boom ME, Martin JM. NLO properties of metallabenzene-based chromophores: a time-dependent density functional study. The Journal of Physical Chemistry. A. 109: 5454-62. PMID 16839073 DOI: 10.1021/Jp0443456 |
0.72 |
|
| 2005 |
Haworth NL, Sullivan MB, Wilson AK, Martin JM, Radom L. Structures and thermochemistry of calcium-containing molecules. The Journal of Physical Chemistry. A. 109: 9156-68. PMID 16332025 DOI: 10.1021/Jp052889H |
0.517 |
|
| 2005 |
Strawser D, Karton A, Zenkina OV, Iron MA, Shimon LJ, Martin JM, van der Boom ME. Platinum stilbazoles: ring-walking coupled with aryl-halide bond activation. Journal of the American Chemical Society. 127: 9322-3. PMID 15984831 DOI: 10.1021/Ja050613H |
0.728 |
|
| 2005 |
Kossoy E, Iron MA, Rybtchinski B, Ben-David Y, Shimon LJ, Konstantinovski L, Martin JM, Milstein D. Pi-accepting-pincer rhodium complexes: an unusual coordination mode of PCP-type systems. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 2319-26. PMID 15643661 DOI: 10.1002/Chem.200401116 |
0.676 |
|
| 2004 |
Cohen R, Graves CR, Nguyen ST, Martin JM, Ratner MA. The mechanism of aluminum-catalyzed Meerwein-Schmidt-Ponndorf-Verley reduction of carbonyls to alcohols. Journal of the American Chemical Society. 126: 14796-803. PMID 15535705 DOI: 10.1021/Ja047613M |
0.383 |
|
| 2004 |
Iron MA, Lucassen AC, Cohen H, van der Boom ME, Martin JM. A computational foray into the formation and reactivity of metallabenzenes. Journal of the American Chemical Society. 126: 11699-710. PMID 15366918 DOI: 10.1021/Ja047125E |
0.632 |
|
| 2004 |
Boese AD, Martin JM. Development of density functionals for thermochemical kinetics. The Journal of Chemical Physics. 121: 3405-16. PMID 15303903 DOI: 10.1063/1.1774975 |
0.631 |
|
| 2004 |
Boese AD, Oren M, Atasoylu O, Martin JM, Kallay M, Gauss J. W3 theory: robust computational thermochemistry in the kJ/mol accuracy range. The Journal of Chemical Physics. 120: 4129-41. PMID 15268579 DOI: 10.1063/1.1638736 |
0.643 |
|
| 2003 |
Iron MA, Sundermann A, Martin JM. 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: 11430-41. PMID 16220966 DOI: 10.1021/Ja028489E |
0.651 |
|
| 2003 |
Iron MA, Martin JM, van der Boom ME. Metallabenzene versus Cp complex formation: a DFT investigation. Journal of the American Chemical Society. 125: 13020-1. PMID 14570463 DOI: 10.1021/Ja037983V |
0.635 |
|
| 2003 |
Iron MA, Martin JM, van der Boom ME. Cycloaddition reactions of metalloaromatic complexes of iridium and rhodium: a mechanistic DFT investigation. Journal of the American Chemical Society. 125: 11702-9. PMID 13129375 DOI: 10.1021/Ja036723A |
0.649 |
|
| 2003 |
Rybtchinski B, Cohen R, Ben-David Y, Martin JM, Milstein D. Aromatic vs aliphatic C-H bond activation by rhodium(I) as a function of agostic interactions: catalytic H/D exchange between olefins and methanol or water. Journal of the American Chemical Society. 125: 11041-50. PMID 12952486 DOI: 10.1021/Ja029197G |
0.51 |
|
| 2003 |
Cohen R, Rybtchinski B, Gandelman M, Rozenberg H, Martin JM, Milstein D. Metallacarbenes from diazoalkanes: an experimental and computational study of the reaction mechanism. Journal of the American Chemical Society. 125: 6532-46. PMID 12785793 DOI: 10.1021/Ja028923C |
0.54 |
|
| 2003 |
Cohen R, Rybtchinski B, Gandelman M, Shimon LJ, Martin JM, Milstein D. Novel azine reactivity: facile N-N bond cleavage, C-H activation, and N-N coupling mediated by RhI. Angewandte Chemie (International Ed. in English). 42: 1949-52. PMID 12730978 DOI: 10.1002/Anie.200250571 |
0.463 |
|
| 2003 |
Iron MA, Martin JM, van der Boom ME. Mechanistic aspects of acetone addition to metalloaromatic complexes of iridium: a DFT investigation. Chemical Communications (Cambridge, England). 132-3. PMID 12611001 DOI: 10.1039/B210622A |
0.631 |
|
| 2003 |
De Proft F, Vivas-Reyes R, Biesemans M, Willem R, Martin J, Geerlings P. Density Functional Study of the Complexation Reaction of Sn(CH3)3X (X = F, Cl, Br and I) with Halide Anions European Journal of Inorganic Chemistry. 2003: 3803-3810. DOI: 10.1002/Ejic.200300044 |
0.411 |
|
| 2001 |
Rybtchinski B, Oevers S, Montag M, Vigalok A, Rozenberg H, Martin JM, Milstein D. 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: 9064-77. PMID 11552814 DOI: 10.1021/Ja016126T |
0.527 |
|
| 2001 |
Sundermann A, Uzan O, Martin JM. Computational study of a new heck reaction mechanism catalyzed by palladium(II/IV) species. Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 1703-11. PMID 11349911 DOI: 10.1002/1521-3765(20010417)7:8<1703::Aid-Chem17030>3.0.Co;2-K |
0.384 |
|
| 2001 |
Martin JM, Bauschlicher CW, Ricca A. On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets Computer Physics Communications. 133: 189-201. DOI: 10.1016/S0010-4655(00)00174-0 |
0.372 |
|
| 1999 |
Martin JM. Heat of atomization of sulfur trioxide, SO3: a benchmark for computational thermochemistry Chemical Physics Letters. 310: 271-276. DOI: 10.1016/S0009-2614(99)00749-6 |
0.412 |
|
| 1999 |
Martin JM. The ground-state spectroscopic constants of Be2 revisited Chemical Physics Letters. 303: 399-407. DOI: 10.1016/S0009-2614(99)00214-6 |
0.335 |
|
| 1998 |
Martin JM. Spectroscopic quality ab initio potential curves for CH, NH, OH and HF. A convergence study Chemical Physics Letters. 292: 411-420. DOI: 10.1016/S0009-2614(98)00683-6 |
0.359 |
|
| 1998 |
Uzan O, Martin JM. Can SiO bonds be stabilized by Rh/Ir complexes? Chemical Physics Letters. 290: 535-542. DOI: 10.1016/S0009-2614(98)00527-2 |
0.385 |
|
| 1998 |
Uzan O, Gozin Y, Martin JM. Modeling stabilization of SiO bonds by Pd/Pt complexes using density functional theory Chemical Physics Letters. 288: 356-362. DOI: 10.1016/S0009-2614(98)00293-0 |
0.355 |
|
| 1998 |
Martin JM. Benchmark ab initio potential curves for the light diatomic hydrides. Unusually large nonadiabatic effects in BeH and BH Chemical Physics Letters. 283: 283-293. DOI: 10.1016/S0009-2614(97)01400-0 |
0.359 |
|
| 1998 |
Martin JM, Uzan O. Basis set convergence in second-row compounds. The importance of core polarization functions Chemical Physics Letters. 282: 16-24. DOI: 10.1016/S0009-2614(97)01128-7 |
0.33 |
|
| 1997 |
Martin JM, Taylor PR. Accurate ab initio quartic force field for trans-HNNH and treatment of resonance polyads Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 53: 1039-1050. DOI: 10.1016/S1386-1425(96)01869-0 |
0.493 |
|
| 1997 |
Ling Y, Martin JM, Lifshitz C. Time-dependent mass spectra and breakdown graphs. 20. Bromoanthracene. Heat of formation of the anthracenyl ion International Journal of Mass Spectrometry and Ion Processes. 160: 39-48. DOI: 10.1016/S0168-1176(96)04484-9 |
0.577 |
|
| 1997 |
Martin JM, Warshawsky A, Breskin A, Chechik R. Designing low-ionization potential analogs of tetrakis-dimethylamino-ethylene using density functional calculations Chemical Physics Letters. 279: 389-395. DOI: 10.1016/S0009-2614(97)01042-7 |
0.334 |
|
| 1997 |
Martin JM, Taylor PR, Lee TJ. The harmonic frequencies of benzene. A case for atomic natural orbital basis sets Chemical Physics Letters. 275: 414-422. DOI: 10.1016/S0009-2614(97)00735-5 |
0.611 |
|
| 1997 |
Martin JM. Benchmark ab initio calculations of the total atomization energies of the first-row hydrides AHn (A = LiF) Chemical Physics Letters. 273: 98-106. DOI: 10.1016/S0009-2614(97)00538-1 |
0.398 |
|
| 1996 |
Martin JM, El-Yazal J, François J. 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. DOI: 10.1016/S0009-2614(96)00180-7 |
0.333 |
|
| 1996 |
Martin JM. The vibrational spectra of corannulene and coronene. A density functional study Chemical Physics Letters. 262: 97-104. DOI: 10.1016/0009-2614(96)01053-6 |
0.347 |
|
| 1996 |
Martin JM. The total atomization energy and heat of formation of HCN(g) Chemical Physics Letters. 259: 679-682. DOI: 10.1016/0009-2614(96)00899-8 |
0.347 |
|
| 1996 |
Martin JM. Ab initio total atomization energies of small molecules — towards the basis set limit Chemical Physics Letters. 259: 669-678. DOI: 10.1016/0009-2614(96)00898-6 |
0.401 |
|
| 1996 |
Martin JM, Lee TJ. Accurate ab initio quartic force field and vibrational frequencies of the NH4+ ion and its deuterated forms Chemical Physics Letters. 258: 129-135. DOI: 10.1016/0009-2614(96)00679-3 |
0.496 |
|
| 1996 |
Martin JM, Lee TJ. The atomization energy and proton affinity of NH3. An ab initio calibration study Chemical Physics Letters. 258: 136-143. DOI: 10.1016/0009-2614(96)00658-6 |
0.549 |
|
| 1996 |
De Proft F, Martin JM, Geerlings P. Calculation of molecular electrostatic potentials and Fukui functions using density functional methods Chemical Physics Letters. 256: 400-408. DOI: 10.1016/0009-2614(96)00469-1 |
0.384 |
|
| 1996 |
Cai Z, Martin J, François J, Gijbels R. Ab initio study of the X2Σ+ and A2Π states of the SiN radical Chemical Physics Letters. 252: 398-404. DOI: 10.1016/0009-2614(96)00183-2 |
0.378 |
|
| 1996 |
De Proft F, Martin JM, Geerlings P. On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities Chemical Physics Letters. 250: 393-401. DOI: 10.1016/0009-2614(96)00057-7 |
0.379 |
|
| 1996 |
Martin JM, Taylor PR. The geometry, vibrational frequencies, and total atomization energy of ethylene. A calibration study Chemical Physics Letters. 248: 336-344. DOI: 10.1016/0009-2614(95)01353-9 |
0.387 |
|
| 1996 |
Martin JM, El-Yazal J, François J. On the structure and vibrational frequencies of C24 Chemical Physics Letters. 255: 7-14. DOI: 10.1016/0009-2614(95)01334-2 |
0.358 |
|
| 1995 |
Martin JM, El-Yazal J, François J. Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies Molecular Physics. 86: 1437-1450. DOI: 10.1080/00268979500102841 |
0.391 |
|
| 1990 |
Martin J, François J, Gijbels R. Some cost-effective approximations to CCSD and QCISD Chemical Physics Letters. 172: 354-360. DOI: 10.1016/S0009-2614(90)87126-C |
0.357 |
|
| 1990 |
Martin J, François J, Gijbels R. On size-consistency corrections for limited configuration-interaction calculations Chemical Physics Letters. 172: 346-353. DOI: 10.1016/S0009-2614(90)87125-B |
0.34 |
|
| 1990 |
Martin J, François J, Gijbels R. 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. DOI: 10.1016/0009-2614(90)80032-9 |
0.305 |
|
| 1989 |
Martin J, François J, Gijbels R. 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. DOI: 10.1016/0009-2614(89)87237-9 |
0.366 |
|
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