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Jon Baker, Ph.D. - Publications

Affiliations: 
1980-1983 Chemistry The University of Sheffield 
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51 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2013 Baker J. Compliance constants: are they of any real use? Wires Computational Molecular Science. 4: 111-115. DOI: 10.1002/Wcms.1155  0.301
2012 Baker J, Janowski T, Wolinski K, Pulay P. Recent developments in the PQS program Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 63-72. DOI: 10.1002/Wcms.80  0.574
2011 Baker J, Wolinski K. An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies. Journal of Computational Chemistry. 32: 3304-12. PMID 21953563 DOI: 10.1002/Jcc.21924  0.396
2010 Zhang S, Baker J, Pulay P. A reliable and efficient first principles-based method for predicting pK(a) values. 2. Organic acids. The Journal of Physical Chemistry. A. 114: 432-42. PMID 20055519 DOI: 10.1021/Jp9067087  0.537
2010 Zhang S, Baker J, Pulay P. A reliable and efficient first principles-based method for predicting pK(a) values. 1. Methodology. The Journal of Physical Chemistry. A. 114: 425-31. PMID 19961191 DOI: 10.1021/Jp9067069  0.614
2010 Wolinski K, Baker J. Geometry optimization in the presence of external forces: a theoretical model for enforced structural changes in molecules Molecular Physics. 108: 1845-1856. DOI: 10.1080/00268976.2010.492795  0.323
2009 Martin J, Baker J, Pulay P. Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes. Journal of Computational Chemistry. 30: 881-3. PMID 18780342 DOI: 10.1002/Jcc.21106  0.574
2009 Baker J, Wolinski K, Malagoli M, Kinghorn D, Wolinski P, Magyarfalvi G, Saebo S, Janowski T, Pulay P. Quantum chemistry in parallel with PQS. Journal of Computational Chemistry. 30: 317-35. PMID 18615419 DOI: 10.1002/Jcc.21052  0.569
2009 Wolinski K, Baker J. Theoretical predictions of enforced structural changes in molecules Molecular Physics. 107: 2403-2417. DOI: 10.1080/00268970903321348  0.332
2007 Baker J, Wolinski K, Pulay P. Parallel DFT gradients using the Fourier Transform Coulomb method. Journal of Computational Chemistry. 28: 2581-8. PMID 17486551 DOI: 10.1002/Jcc.20765  0.58
2007 Fowler PW, Baker J, Lillington M. The ring current in cyclopropane Theoretical Chemistry Accounts. 118: 123-127. DOI: 10.1007/S00214-007-0253-2  0.321
2006 Baker J, Pulay P. The interpretation of compliance constants and their suitability for characterizing hydrogen bonds and other weak interactions. Journal of the American Chemical Society. 128: 11324-5. PMID 16939234 DOI: 10.1021/Ja0618503  0.524
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Baker J, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  0.405
2006 Baker J. A critical assessment of the use of compliance constants as bond strength descriptors for weak interatomic interactions. The Journal of Chemical Physics. 125: 014103. PMID 16863283 DOI: 10.1063/1.2209678  0.323
2005 Baker J, Fowler PW, Soncini A, Lillington M. Rare-gas insertion compounds of perfluorobenzene: aromaticity of some unstable species. The Journal of Chemical Physics. 123: 174309. PMID 16375530 DOI: 10.1063/1.2069867  0.321
2005 Pulay P, Saebo S, Malagoli M, Baker J. Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules. Journal of Computational Chemistry. 26: 599-605. PMID 15739195 DOI: 10.1002/Jcc.20196  0.597
2005 Muir M, Baker J. A simple calculational model for predicting the site for nucleophilic substitution in aromatic perfluorocarbons Journal of Fluorine Chemistry. 126: 727-738. DOI: 10.1016/J.Jfluchem.2005.02.018  0.386
2004 Saebø S, Baker J, Wolinski K, Pulay P. An efficient atomic orbital based second-order Møller-Plesset gradient program. The Journal of Chemical Physics. 120: 11423-31. PMID 15268176 DOI: 10.1063/1.1752880  0.588
2004 Baker J, Wolinski K, Malagoli M, Pulay P. Parallel implementation of Hartree-Fock and density functional theory analytical second derivatives Molecular Physics. 102: 2475-2484. DOI: 10.1080/0026897042000275008  0.591
2004 Baker J, Füsti-Molnar L, Pulay P. Parallel Density Functional Theory Energies using the Fourier Transform Coulomb Method Journal of Physical Chemistry A. 108: 3040-3047. DOI: 10.1021/Jp036926L  0.6
2003 Baker J, Pulay P. Assessment of the OLYP and O3LYP density functionals for first-row transition metals. Journal of Computational Chemistry. 24: 1184-91. PMID 12820125 DOI: 10.1002/Jcc.10280  0.603
2003 Diaz-Acosta I, Baker J, Hinton JF, Pulay P. Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part II. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 59: 363-77. PMID 12685911 DOI: 10.1021/Jp0028599  0.54
2003 Mitin AV, Baker J, Wolinski K, Pulay P. Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compression. Journal of Computational Chemistry. 24: 154-60. PMID 12497596 DOI: 10.1002/Jcc.10152  0.531
2003 Malagoli M, Baker J. The effect of grid quality and weight derivatives in density functional calculations of harmonic vibrational frequencies The Journal of Chemical Physics. 119: 12763-12768. DOI: 10.1063/1.1627291  0.386
2003 Mitin AV, Baker J, Pulay P. An improved 6-31G* basis set for first-row transition metals Journal of Chemical Physics. 118: 7775-7783. DOI: 10.1063/1.1563619  0.528
2002 Baker J, Pulay P. An efficient parallel algorithm for the calculation of canonical MP2 energies. Journal of Computational Chemistry. 23: 1150-6. PMID 12116384 DOI: 10.1002/Jcc.10071  0.592
2002 Baker J, Pulay P. Assessment of the Handy-Cohen optimized exchange density functional for organic reactions Journal of Chemical Physics. 117: 1441-1449. DOI: 10.1063/1.1485723  0.538
2002 Pulay P, Baker J, Wolinski K. Reply to the comments on 'Efficient calculation of canonical MP2 energies' by A. Köhn and C. Hättig Chemical Physics Letters. 358: 354-356. DOI: 10.1016/S0009-2614(02)00610-3  0.572
2000 Paizs B, Baker J, Suhai S, Pulay P. Geometry optimization of large biomolecules in redundant internal coordinates Journal of Chemical Physics. 113: 6566-6572. DOI: 10.1063/1.1308551  0.569
2000 Wang B, Baker J, Pulay P. Density functional implementation of a Gaussian-weighted operator for spin densities Physical Chemistry Chemical Physics. 2: 2131-2135. DOI: 10.1039/B000026O  0.57
2000 Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, ... ... Baker J, et al. Q-Chem 2.0: a high-performance ab initio electronic structure program package Journal of Computational Chemistry. 21: 1532-1548. DOI: 10.1002/1096-987X(200012)21:16<1532::Aid-Jcc10>3.0.Co;2-W  0.365
2000 Baker J, Pulay P. Efficient Geometry Optimization of Molecular Clusters Journal of Computational Chemistry. 21: 69-76. DOI: 10.1002/(Sici)1096-987X(20000115)21:1<69::Aid-Jcc8>3.0.Co;2-G  0.552
1999 Baker J, Kinghorn D, Pulay P. Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large molecules Journal of Chemical Physics. 110: 4986-4991. DOI: 10.1063/1.478397  0.558
1998 Kozlowski PM, Zgierski MZ, Baker J. The inner-hydrogen migration and ground-state structure of porphycene Journal of Chemical Physics. 109: 5905-5913. DOI: 10.1063/1.477213  0.37
1998 Baker J, Jarzecki AA, Pulay P. Direct scaling of primitive valence force constants: An alternative approach to scaled quantum mechanical force fields Journal of Physical Chemistry A. 102: 1412-1424. DOI: 10.1021/Jp980038M  0.56
1998 Baker J, Muir M. A density functional study of mono- and difluoropropenes Journal of Fluorine Chemistry. 89: 145-166. DOI: 10.1016/S0022-1139(98)00107-9  0.405
1998 Baker J, Pulay P. Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants Journal of Computational Chemistry. 19: 1187-1204. DOI: 10.1002/(Sici)1096-987X(19980730)19:10<1187::Aid-Jcc7>3.0.Co;2-I  0.584
1997 Munakata H, Kakumoto T, Baker J. An MP2 and density functional study of the oxides of nitrogen Journal of Molecular Structure-Theochem. 391: 231-240. DOI: 10.1016/S0166-1280(96)04788-4  0.395
1997 Baker J, Kozlowski PM, Jarzecki AA, Pulay P. The inner-hydrogen migration in free base porphyrin Theoretical Chemistry Accounts. 97: 59-66. DOI: 10.1007/S002140050237  0.535
1997 Baker J. Constrained optimization in delocalized internal coordinates Journal of Computational Chemistry. 18: 1079-1095. DOI: 10.1002/(Sici)1096-987X(199706)18:8<1079::Aid-Jcc12>3.0.Co;2-8  0.303
1996 Baker J, Pulay P. Geometry optimization of atomic microclusters using inverse-power distance coordinates Journal of Chemical Physics. 105: 11100-11107. DOI: 10.1063/1.472911  0.546
1996 Baker J, Kessi A, Delley B. The generation and use of delocalized internal coordinates in geometry optimization The Journal of Chemical Physics. 105: 192-212. DOI: 10.1063/1.471864  0.385
1995 Baker J, Muir M, Andzelm J. A study of some organic reactions using density functional theory The Journal of Chemical Physics. 102: 2063-2079. DOI: 10.1063/1.468728  0.404
1995 Baker J, Andzelm J, Muir M, Taylor PR. OH + H2 → H2O + H. The importance of 'exact exchange' in density functional theory Chemical Physics Letters. 237: 53-60. DOI: 10.1016/0009-2614(95)00299-J  0.377
1995 Andzelm J, Baker J, Scheiner A, Wrinn M. A density functional study of chemical reactions International Journal of Quantum Chemistry. 56: 733-746. DOI: 10.1002/Qua.560560609  0.422
1994 Baker J, Andzelm J, Scheiner A, Delley B. The effect of grid quality and weight derivatives in density functional calculations The Journal of Chemical Physics. 101: 8894-8902. DOI: 10.1063/1.468081  0.373
1994 Austin SJ, Baker J, Fowler PW, Manolopoulos DE. Bond-stretch isomerism and the fullerenes Journal of the Chemical Society, Perkin Transactions 1. 2319-2323. DOI: 10.1039/P29940002319  0.349
1993 Baker J, Scheiner A, Andzelm J. Spin contamination in density functional theory Chemical Physics Letters. 216: 380-388. DOI: 10.1016/0009-2614(93)90113-F  0.326
1992 Fowler PW, Baker J. Energetics of the Stone–Wales pyracylene transformation Journal of the Chemical Society-Perkin Transactions 1. 1665-1666. DOI: 10.1039/P29920001665  0.348
1987 Baker J, Buckingham AD. An ab initio investigation of N2⋯CO+ J. Chem. Soc., Faraday Trans. 2. 83: 1609-1614. DOI: 10.1039/F29878301609  0.322
1984 Baker J. Prediction of the valence shell ionization spectrum of hydrogen fluoride using orthogonalized direct diagonalization The Journal of Chemical Physics. 80: 2693-2696. DOI: 10.1063/1.447066  0.335
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