Jon Baker

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Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates

Jon Baker, J. Baker, 1993, J. Comput. Chem..

Ab initio quantum chemistry on PC-based parallel supercomputers

Jon Baker, Matt Shirel, J. Baker, 2000, Parallel Comput..

Quantum chemistry in parallel with PQS

Tomasz Janowski, Jon Baker, Peter Pulay, 2009, J. Comput. Chem..

Q-Chem 2.0: a high-performance ab initio electronic structure program package

Weimin Zhang, Arieh Warshel, So Hirata, 2000, J. Comput. Chem..

Environmental effects on face recognition in smartphones

Jon Baker, Richard M. Guest, Raul Sánchez-Reillo, 2017, 2017 International Carnahan Conference on Security Technology (ICCST).

Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants

Jon Baker, Peter Pulay, 1998, J. Comput. Chem..

Next2Me: Capturing Social Interactions through Smartphone Devices using WiFi and Audio signals

Jon Baker, Christos Efstratiou, 2017, MobiQuitous.

Sensing Movement on Smartphone Devices to Assess User Interaction for Face Verification

Jon Baker, Richard M. Guest, Raul Sánchez-Reillo, 2018, 2018 International Carnahan Conference on Security Technology (ICCST).

An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energies

Jon Baker, Krzysztof Wolinski, J. Baker, 2011, J. Comput. Chem..

Efficient geometry optimization of molecular clusters

Jon Baker, Peter Pulay, 2000, J. Comput. Chem..

Q‐Chem 2.0: a high‐performance ab initio electronic structure program package

Jon Baker, Manabu Oumi, Christian Ochsenfeld, 2000, J. Comput. Chem..

An efficient parallel algorithm for the calculation of canonical MP2 energies

Jon Baker, Peter Pulay, P. Pulay, 2002, J. Comput. Chem..

Parallel DFT gradients using the Fourier Transform Coulomb method

Jon Baker, Peter Pulay, Krzysztof Wolinski, 2007, J. Comput. Chem..

Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn - Sham equation using several density functionals

Jon Baker, Jan W. Andzelm, Andrew C. Scheiner, 1997, J. Comput. Chem..

The location of transition states: A comparison of Cartesian, Z-matrix, and natural internal coordinates

Jon Baker, Fora Chan, J. Baker, 1996, J. Comput. Chem..

Parallel stored‐integral and semidirect Hartree–Fock and DFT methods with data compression

Jon Baker, Peter Pulay, Alexander V. Mitin, 2003, J. Comput. Chem..

Isomerization of stilbene using enforced geometry optimization

Jon Baker, Krzysztof Wolinski, J. Baker, 2011, J. Comput. Chem..

Constrained optimization in cartesian coordinates

Jon Baker, Doreen Bergeron, 1993, J. Comput. Chem..

Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules

Jon Baker, Peter Pulay, Massimo Malagoli, 2005, J. Comput. Chem..

Assessment of the OLYP and O3LYP density functionals for first‐row transition metals

Jon Baker, Peter Pulay, P. Pulay, 2003, J. Comput. Chem..

Geometry optimization of atomic microclusters using inverse‐power distance coordinates

Jon Baker, Peter Pulay, P. Pulay, 1996 .

Parallel Density Functional Theory Energies using the Fourier Transform Coulomb Method

Jon Baker, Peter Pulay, Laszlo Fusti-Molnar, 2004 .

An efficient atomic orbital based second-order Møller-Plesset gradient program.

Jon Baker, Peter Pulay, Krzysztof Wolinski, 2004, The Journal of chemical physics.

Geometry optimization in cartesian coordinates: The end of the Z‐matrix?

Jon Baker, Warren J. Hehre, J. Baker, 1991 .

Recent developments in the PQS program

Jon Baker, Peter Pulay, Krzysztof Wolinski, 2012 .

Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn—Sham equation using several density functionals

Jon Baker, J. Baker, A. Scheiner, 1997 .

An algorithm for geometry optimization without analytical gradients

Jon Baker, J. Baker, 1987 .

Assessment of the Handy–Cohen optimized exchange density functional for organic reactions

Jon Baker, Peter Pulay, P. Pulay, 2002 .

The location of transition states: A comparison of Cartesian, Z‐matrix, and natural internal coordinates

Jon Baker, J. Baker, Fora Chan, 1996 .

Rare-gas insertion compounds of perfluorobenzene: aromaticity of some unstable species.

Jon Baker, Alessandro Soncini, Mark Lillington, 2005, The Journal of chemical physics.

Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants

Jon Baker, Peter Pulay, P. Pulay, 1998, J. Comput. Chem..

A reliable and efficient first principles-based method for predicting pK(a) values. 2. Organic acids.

Jon Baker, Peter Pulay, P. Pulay, 2010, The journal of physical chemistry. A.

Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large molecules

Jon Baker, Peter Pulay, P. Pulay, 1999 .

Geometry optimization of large biomolecules in redundant internal coordinates

Jon Baker, Peter Pulay, Béla Paizs, 2000 .

The generation and use of delocalized internal coordinates in geometry optimization

Jon Baker, Bernard Delley, B. Delley, 1996 .

Geometry optimization in Cartesian coordinates: Constrained optimization

Jon Baker, J. Baker, 1992 .

Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields

Jon Baker, Peter Pulay, P. Pulay, 1998 .

The effect of grid quality and weight derivatives in density functional calculations

Jon Baker, Andrew C. Scheiner, Bernard Delley, 1994 .

Classical chemical concepts from ab initio SCF calculations

Jon Baker, J. Baker, 1985 .