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27 April 2024
 
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Results 1 to 20 of 764 for query "Jan M.L. Martin". (0.01 sec.)

[    1    2    3    4    5    10    ]   Next

1.
Ab initio thermochemistry beyond chemical accuracy for first-and second-row compounds
Jan M.L. Martin;
12 Aug 1998   /  NATO ASI Series C 535, 373-415 (1999) [ISBN 0-7923-5741-8]
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2.
Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]
Amir Karton; Jan M. L. Martin;
26 Sep 2005
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3.
Development of Novel Density Functionals for Thermochemical Kinetics
A. Daniel Boese; Jan M. L. Martin;
31 May 2004   /  Journal of Chemical Physics 121, 3405-3416 (2004) DOI: 10.1063/1.1774975
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4.
W3 theory: robust computational thermochemistry in the kJ/mol accuracy range
A. Daniel Boese; Mikhal Oren; Onur Atasoylu; Jan M.L. Martin; Mihaly Kallay; Juergen Gauss;
14 Nov 2003   /  Journal of Chemical Physics 120, 4129-4141 (2004) DOI: 10.1063/1.1638736
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5.
Alkali and Alkaline Earth Metal Compounds: Core-Valence Basis Sets and Importance of Subvalence Correlation
Mark A. Iron; Mikhal Oren; Jan M. L. Martin;
22 Dec 2002   /  Molecular Physics 101, 1345-1361 (2003)
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6.
Definitive heat of formation of methylenimine, CH2=NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory
Glenisson de Oliveira; Jan M. L. Martin; Indira K. C. Silwal; Joel F. Liebman;
10 Dec 2000   /  Journal of Computational Chemistry 22, 1297-1305 (2001)
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7.
A fully ab initio quartic force field of spectroscopic quality for SO_3
Jan M.L. Martin;
12 Aug 1998   /  Spectrochimica Acta A 55, 713-722 (1999)
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8.
Anharmonic force field and vibrational frequencies of tetrafluoromethane (CF$_4$) and tetrafluorosilane (SiF$_4$)
Xiao-Gang Wang; Edwin L. Sibert III; Jan M. L. Martin;
17 Sep 1999   /  Journal of Chemical Physics 112, 1353-1366 (2000)
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9.
Heats of formation of perchloric acid, HClO$_4$, and perchloric anhydride, Cl$_2$O$_7$. Probing the limits of W1 and W2 theory
Jan M. L. Martin;
11 Aug 2005
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10.
Anharmonic force fields of perchloric acid, HClO$_4$, and perchloric anhydride, Cl$_2$O$_7$. An extreme case of inner polarization
A. Daniel Boese; Jan M. L. Martin;
11 Aug 2005
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11.
Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields
A. Daniel Boese; Wim Klopper; Jan M. L. Martin;
23 Mar 2005
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12.
Anharmonic force fields and thermodynamic functions using density functional theory
A. Daniel Boese; Wim Klopper; Jan M. L. Martin;
6 Nov 2004   /  Molecular Physics 103, 863-876 (2005) DOI: 10.1080/00268970512331339369
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13.
Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields
A. Daniel Boese; Jan M.L. Martin;
14 Nov 2003   /  Journal of Physical Chemistry A 108, 3085-3096 (2004) DOI: 10.1021/jp0369589
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14.
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia
A. Daniel Boese; Amalendu Chandra; Jan M.L. Martin; Dominik Marx;
20 Jun 2003   /  Journal of Chemical Physics 119, 5965 - 5980 (2003) DOI: 10.1063/1.1599338
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15.
The Role of the Basis Set: Assessing Density Functional Theory
A. Daniel Boese; Jan M. L. Martin; Nicholas C. Handy;
14 May 2003   /  Journal of Chemical Physics 119, 3005-3014 (2003) DOI: 10.1063/1.1589004
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16.
The heats of formation of the haloacetylenes XCCY [X, Y = H, F, Cl]: basis set limit ab initio results and thermochemical analysis
Srinivasan Parthiban; Jan M.L. Martin; Joel F. Liebman;
19 Aug 2001
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17.
Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: the atoms Ga-Kr and In-Xe
Jan M.L. Martin; Andreas Sundermann;
15 Nov 2000   /  Journal of Chemical Physics 114, 3408-3420 (2001)
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18.
Benchmark {em ab initio} energy profiles for the gas-phase S$_N$2 reactions Y$^-$ + CH$_3$X $ o$ CH$_3$Y + X$^-$ (X,Y = F,Cl,Br). Validation of hybrid DFT methods
Srinivasan Parthiban; Glênisson de Oliveira; Jan M.L. Martin;
15 Nov 2000   /  Journal of Physical Chemistry A, 105, 895-904 (2001)
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19.
On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets
Jan M.L. Martin; Charles W. Bauschlicher; Jr.; Alessandra Ricca;
27 Jun 2000   /  Computer Physics Communications 133, 189-201 (2001)
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20.
A fully {it ab initio} potential curve of near-spectroscopic quality for the OH^- anion: importance of connected quadruple excitations and scalar relativistic effects
Jan M.L. Martin;
16 Mar 2000   /  Spectrochimica Acta A 57(4), 875-885 (2001)
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