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Browsing by Author Gilbert, Andrew

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A point-charge model for electrostatic potentials based on a local projection of multipole moments

Author(s)Gilbert, Andrew; Gill, Peter
TypeJournal article
Date Published2006
Date Created-

Accurate Electron Densities at Nuclei Using Small Ramp-Gaussian Basis Sets

Author(s)McKemmish, Laura; Gilbert, Andrew
TypeJournal article
Date Published2015
Date Created-

Advances in methods and algorithms in a modern quantum chemistry program package

Author(s)Shao, Yihan; Fusti-Molnar, Laszlo; Jung, Yousung, et al
TypeJournal article
Date Published2006
Date Created-

An optimal point-charge model for molecular electrostatic potentials

Author(s)Simmonett, Andrew; Gilbert, Andrew; Gill, Peter
TypeJournal article
Date Published2005
Date Created-

BFW: A Density Functional for Transition Metal Clusters

Author(s)Addicoat, Matthew; Buntine, Mark; Metha, Gregory, et al
TypeJournal article
Date Published2007
Date Created-

Calculating molecular vibrational spectra beyond the harmonic approximation

Author(s)Lin, Ching-Yeh; Gilbert, Andrew; Gill, Peter
TypeJournal article
Date Published2008
Date Created-

Decay behavior of least-squares coefficients in auxiliary basis expansions

Author(s)Gill, Peter; Gilbert, Andrew; Taylor, S, et al
TypeJournal article
Date Published2005
Date Created-

Density functional triple jumping

Author(s)Deng, Jia; Gilbert, Andrew; Gill, Peter
TypeJournal article
Date Published2010
Date Created-

Diagnostics of molecular orbital quality

Author(s)Deng, Jia; Gilbert, Andrew; Gill, Peter
TypeJournal article
Date Published2010
Date Created-

Effective fragment potential method in Q-CHEM: A guide for users and developers

Author(s)Ghosh, Debashree; Kosenkov, Dmytro; Vanovschi, Vitalii, et al
TypeJournal article
Date Published2013
Date Created-

Interfacing Q-chem and CHARMM to perform QM/MM reaction path calculations

Author(s)Woodcock, H Lee; Hodoscek, Milan; Gilbert, Andrew, et al
TypeJournal article
Date Published2007
Date Created-

Interstellar solid hydrogen

Author(s)Lin, Ching-Yeh; Gilbert, Andrew; Walker, M.
TypeJournal article
Date Published2011
Date Created-

Mixed ramp-Gaussian basis sets

Author(s)McKemmish, Laura; Gilbert, Andrew; Gill, Peter
TypeJournal article
Date Published2014
Date Created-

Performance of density functional theory procedures for the calculation of proton-exchange barriers: Unusual behavior of M06-type functionals

Author(s)Chan, Bun; Gilbert, Andrew; Gill, Peter, et al
TypeJournal article
Date Published2014
Date Created-

Resolutions of the Coulomb operator: II. The Laguerre generator

Author(s)Gill, Peter; Gilbert, Andrew
TypeJournal article
Date Published2009
Date Created-

Resolutions of the Coulomb Operator: IV. The Spherical Bessel Quasi-Resolution

Author(s)Limpanuparb, Taweetham; Gilbert, Andrew; Gill, Peter
TypeJournal article
Date Published2011
Date Created-

Rydberg states of the helium atom

Author(s)Deng, Jia; Gilbert, Andrew; Gill, Peter
TypeJournal article
Date Published2009
Date Created-

Self-consistent field calculations of excited states using the maximum overlap method (MOM).

Author(s)Gilbert, Andrew; Besley, Nicholas; Gill, Peter
TypeJournal article
Date Published2008
Date Created-

The SMFA program for quantum chemistry calculations on large molecules

Author(s)Kobayashi, Rika; Addicoat, Matthew; Gilbert, Andrew, et al
TypeJournal article
Date Published2019
Date Created-

The role of exchange in systematic DFT errors for some organic reactions

Author(s)Brittain, David; Lin, Ching-Yeh; Gilbert, Andrew, et al
TypeJournal article
Date Published2009
Date Created-
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