CHBC Faculty Publications

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Author: Baker, Jon

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TitlePublication NamePub. TypeYear
Recent developments in the PQS programWiley Interdisciplinary Reviews-Computational Molecular ScienceJournal Article2012
An Efficient Parallel Algorithm for the Calculation of Unrestricted Canonical MP2 EnergiesJournal of Computational ChemistryJournal Article2011
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 1. MethodologyJournal of Physical Chemistry AJournal Article2010
A Reliable and Efficient First Principles-Based Method for Predicting pK(a) Values. 2. Organic AcidsJournal of Physical Chemistry AJournal Article2010
Theoretical predictions of enforced structural changes in moleculesMolecular PhysicsJournal Article2009
Comments on the Molecular Geometry of Ferrocene: The Dangers of Using Quantum Chemistry Programs as Black BoxesJournal of Computational ChemistryJournal Article2009
Software News and Update Quantum Chemistry in Parallel with PQSJournal of Computational ChemistryJournal Article2009
Predicting the acid dissociation constants for drug-like moleculesAbstracts of Papers of the American Chemical SocietyAbstract2008
A scaled quantum mechanical reinvestigation of the vibrational spectrum of tolueneJournal of Molecular Structure-TheochemJournal Article2008
Prediction of pKa values for amino acids and peptidesAbstracts of Papers of the American Chemical SocietyAbstract2007
Parallel DFT gradients using the Fourier transform coulomb methodJournal of Computational ChemistryJournal Article2007
The ring current in cyclopropaneTheoretical Chemistry AccountsJournal Article2007
Advances in methods and algorithms in a modern quantum chemistry program packagePhysical Chemistry Chemical PhysicsJournal Article2006
Preparation of dialkylamino-substituted benzenes and naphthalenes by nucleophilic replacement of fluorine in the corresponding perfluoroaromatic compoundsZeitschrift für Naturforschung B-a Journal of Chemical SciencesJournal Article2006
The interpretation of compliance constants and their suitability for characterizing hydrogen bonds and other weak interactionsJournal of the American Chemical SocietyJournal Article2006
A fast and reliable method for predicting pKa valuesAbstracts of Papers of the American Chemical SocietyAbstract2006
A critical assessment of the use of compliance constants as bond strength descriptors for weak interatomic interactionsJournal of Chemical PhysicsJournal Article2006
Rare-gas insertion compounds of perfluorobenzene: Aromaticity of some unstable speciesJournal of Chemical PhysicsJournal Article2005
Multiscale simulations of sullfonated SIBS triblock copolymers.Abstracts of Papers of the American Chemical SocietyAbstract2005
Optimization of molecular clusters and supramolecular assemblies using inverse power coordinatesAbstracts of Papers of the American Chemical SocietyAbstract2005
Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base moleculesJournal of Computational ChemistryJournal Article2005
A simple calculational model for predicting the site for nucleophilic substitution in aromatic perfluorocarbonsJournal of Fluorine ChemistryJournal Article2005
An efficient atomic orbital based second-order Moller-Plesset gradient programJournal of Chemical PhysicsJournal Article2004
Parallel implementation of Hartree-Fock and density functional theory analytical second derivativesMolecular PhysicsJournal Article2004
Parallel density functional theory energies using the Fourier transform Coulomb methodJournal of Physical Chemistry AJournal Article2004
Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part IISpectrochimica Acta, Part A-Molecular and Biomolecular SpectroscopyJournal Article2003
The effect of grid quality and weight derivatives in density functional calculations of harmonic vibrational frequenciesJournal of Chemical PhysicsJournal Article2003
An improved 6-31G(*) basis set for first-row transition metalsJournal of Chemical PhysicsJournal Article2003
Combining plane waves and Gaussians in accurate molecular calculations.Abstracts of Papers of the American Chemical SocietyAbstract2003
Assessment of the OLYP and O3LYP density functionals for first-row transition metalsJournal of Computational ChemistryJournal Article2003
Parallel stored-integral and semidirect Hartree-Fock and DFT methods with data compressionJournal of Computational ChemistryJournal Article2003
An efficient parallel algorithm for the calculation of canonical MP2 energiesJournal of Computational ChemistryJournal Article2002
Reply to the comments on 'Efficient calculation of canonical MP2 energies' by A. Kohn and C. HattigChemical Physics LettersJournal Article2002
Geometry optimization and molecular dynamics in internal coordinates.Abstracts of Papers of the American Chemical SocietyAbstract2002
Calculation of second-order Moller-Plesset energies for large molecules.Abstracts of Papers of the American Chemical SocietyAbstract2002
Assessment of the Handy-Cohen optimized exchange density functional for organic reactionsJournal of Chemical PhysicsJournal Article2002
Calculated and experimental geometries and infrared spectra of metal tris-acetylacetonates: Vibrational spectroscopy as a probe of molecular structure for ionic complexes. Part IJournal of Physical Chemistry AJournal Article2001
Ab initio quantum chemistry on PC-based parallel supercomputersParallel ComputingJournal Article2000
Density functional implementation of a Gaussian-weighted operator for spin densitiesPhysical Chemistry Chemical PhysicsJournal Article2000
Geometry optimization of large biomolecules in redundant internal coordinatesJournal of Chemical PhysicsJournal Article2000
Classical molecular dynamics in general curvilinear internal coordinates.Abstracts of Papers of the American Chemical SocietyAbstract2000
Q-chem 2.0: A high-performance ab initio electronic structure program packageJournal of Computational ChemistryJournal Article2000
Efficient geometry optimization of molecular clustersJournal of Computational ChemistryJournal Article2000
Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large moleculesJournal of Chemical PhysicsJournal Article1999
The inner-hydrogen migration and ground-state structure of porphyceneJournal of Chemical PhysicsJournal Article1998
Large-scale SCF, DFT and local MP2 electronic structure calculations on clusters of inexpensive computers: Structures of phthalocyanines, and NMR shieldings in peptides.Abstracts of Papers of the American Chemical SocietyAbstract1998
Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constantsJournal of Computational ChemistryJournal Article1998
A density functional study of mono- and difluoropropenesJournal of Fluorine ChemistryJournal Article1998
Direct scaling of primitive valence force constants: An alternative approach to scaled quantum mechanical force fieldsJournal of Physical Chemistry AJournal Article1998
The inner-hydrogen migration in free base porphyrinTheoretical Chemistry AccountsJournal Article1997
An MP2 and density functional study of the oxides of nitrogenJournal of Molecular Structure-TheochemJournal Article1997
Constrained optimization in delocalized internal coordinatesJournal of Computational ChemistryJournal Article1997
The location of transition states: A comparison of Cartesian, Z-matrix, and natural internal coordinatesJournal of Computational ChemistryJournal Article1996
Density functional calculations on WH6 and WF6Journal of Physical ChemistryJournal Article1996
Geometry optimization of atomic microclusters using inverse-power distance coordinatesJournal of Chemical PhysicsJournal Article1996
The generation and use of delocalized internal coordinates in geometry optimizationJournal of Chemical PhysicsJournal Article1996