timothy j. giese
curriculum vitae
pdf

b.s., chemistry
university of minnesota, 1999

ph.d., chemical physics
university of minnesota, 2005

associate research professor
biomaps institute for quantitative biology
rutgers, the state university of new jersey


method development
semiempirical quantum theory
linear-scaling quantum force fields
linear-scaling electrostatics
spherical tensor gradient operator
publications
A point-multipole particle mesh ewald method
Timothy J. Giese, Maria T. Panteva, Haoyuan Chen, and Darrin M. York
(in prep).


Recent advances toward a general purpose linear-scaling quantum force field
Timothy J. Giese, Ming Huang, Haoyuan Chen, and Darrin M. York
Acc. Chem. Res. (submitted)


A modified divide-and-conquer linear-scaling quantum force field with multipolar charge densities
Timothy J. Giese and Darrin M. York
Many-Body Effects and Electrostatics in Biomolecules, Qiang Cui, Markus Meuwly, Pengyu Ren, eds. (submitted)


Parametrization of an orbital-based quantum force field for noncovalent interactions
Timothy J. Giese, Haoyuan Chen, Ming Huang, and Darrin M. York
J. Chem. Theory Comput., 10 (3) 1086-1098 (2014)
http://dx.doi.org/10.1021/ct401035t


Improvement of DNA and RNA sugar pucker profiles from semiempirical quantum methods
Ming Huang, Timothy J. Giese, Tai-Sung Lee, and Darrin M. York
J. Chem. Theory Comput., (in press)
http://dx.doi.org/10.1021/ct401013s


A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields
Timothy J. Giese, Haoyuan Chen, Thakshila Dissanayake, George M. Giambasu, Hugh Heldenbrand, Ming Huang, Erich R. Kuechler, Tai-Sung Lee, Maria T. Panteva, Brian K. Radak, and Darrin M. York
J. Chem. Theory Comput., 9 (3) 1417 (2013)
http://dx.doi.org/10.1021/ct3010134


Extended polarization in third-order SCC-DFTB from chemical-potential equalization
Steve Kaminski, Timothy J. Giese, Michael Gaus, Darrin M. York, and Marcus Elstner
J. Phys. Chem. A, 116 (36), 9131-9141 (2012)
http://dx.doi.org/10.1021/jp306239c


Density-functional expansion methods: Grand challenges
Timothy J. Giese and Darrin M. York
Theor. Chem. Acc., 131 (3), 1145 (17 pages) (2012)
http://dx.doi.org/10.1007/s00214-012-1145-7


Density-functional expansion methods: Generalization of the auxiliary basis
Timothy J. Giese and Darrin M. York
J. Chem. Phys., 134 (19), 194103 (12 pages) (2011)
http://dx.doi.org/10.1063/1.3587052


Density-functional expansion methods: Evaluation of LDA, GGA and meta-GGA functionals and different integral approximations
Timothy J. Giese and Darrin M. York
J. Chem. Phys. 133 (24), 244107 (10 pages) (2010)
http://dx.doi.org/10.1063/1.3515479
Featured article in Virt. J. Biol. Phys. Res. 21 (1) (2011)


Spherical tensor gradient operator method for integral rotation: A simple, efficient, and extendable alternative to Slater-Koster tables
Timothy J. Giese and Darrin M. York
J. Chem. Phys. 129 (1), 016102 (2 pages) (2008)
http://dx.doi.org/10.1063/1.2945897


Contracted auxiliary Gaussian basis integral and derivative evaluation
Timothy J. Giese and Darrin M. York
J. Chem. Phys. 128 (16), 064104 (6 pages) (2008)
http://dx.doi.org/10.1063/1.2821745
Featured article in Virt. J. Biol. Phys. Res. 15 (4) (2008)


Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities
Timothy J. Giese and Darrin M. York
J. Comput. Chem. 29 (12), 1895-1904 (2008)
http://dx.doi.org/10.1002/jcc.20946


A charge-dependent model for many-body polarization, exchange and dispersion interactions in hybrid QM/MM calculations
Timothy J. Giese and Darrin M. York
J. Chem. Phys. 127 (19), 194101 (11 pages) (2007)
http://dx.doi.org/10.1063/1.2778428
J. Chem. Phys. Top 20 Most Downloaded Articles (Nov. 2007)


QCRNA 1.0: A database of quantum calculations for RNA catalysis
Timothy J. Giese, Brent A. Gregersen, Yun Liu, Evelyn Mayaan, Adam Moser, Kevin Range, Olalla Nieto Faza, Carlos Silva Lopez, Angel Rodriguez de Lera, Gijs Schaftenaar, Xabier Lopez, Tai-Sung Lee, George Karypis, and Darrin M. York
J. Mol. Graph. Model. 25 (16), 423-433 (2006)
http://dx.doi.org/10.1016/j.jmgm.2006.02.011


Simuations of phosphoryl transfer reactions using multi-scale quantum models
Brent A. Gregersen, Timothy J. Giese, Yun Liu, Evelyn Mayaan, Kwangho Nam, Kevin Range, and Darrin M. York
Modelling Molecular Structure and Reactivity in Biological Systems, K. J. Naidoo, J. Brady, M. J. Field, J. Gao, and M. Hann eds., Royal Society of Chemistry, Cambridge, 181-192 (2006)


Improvement of semiempirical response properties with charge-dependent response density
Timothy J. Giese and Darrin M. York
J. Chem. Phys. 123 (16), 164108 (9 pages) (2005)
http://dx.doi.org/10.1063/1.2080007
Featured article in Virt. J. Biol. Phys. Res. 10 (9) (2005)


A semiempirical quantum model for hydrogen bonded nucleic acid base pairs
Timothy J. Giese, Edward Sherer, Christopher Cramer, and Darrin M. York
J. Chem. Theory Comput. 1 (6), 1275-1285 (2005)
http://dx.doi.org/10.1021/ct050102l


Many-body force field models based solely on pairwise Coulomb screening do not simultaneously reproduce correct gas-phase and condensed-phase polarizability limits
Timothy J. Giese and Darrin M. York
J. Chem. Phys. (Communication) 120 (21), 9903-9906 (2004)
http://dx.doi.org/10.1063/1.1756583
Featured article in Virt. J. Biol. Phys. Res. 7 (10) (2004)


Complete basis set extrapolated potential energy, dipole, and polarizability surfaces of alkali halide ion-neutral weakly avoided crossings with and without applied electric fields
Timothy J. Giese and Darrin M. York
J. Chem. Phys. 120 (17), 7939-7948 (2004)
http://dx.doi.org/10.1063/1.1690232


High-level ab initio methods for calculation of potential energy surfaces of van der Waals complexes
Timothy J. Giese and Darrin M. York
Int. J. Quantum Chem. 98 (4), 388-408 (2004)
http://dx.doi.org/10.1002/qua.20074


Design and application of a multi-coefficient correlation method for dispersion interactions
Timothy J. Giese and Darrin M. York
J. Chem. Phys. 120 (2), 590-602 (2004)
http://dx.doi.org/10.1063/1.1630955
Featured article in Virt. J. Biol. Phys. Res. 7 (1) (2004)


Examination of the correlation energy and second virial coefficients from accurate ab initio calculations of rare gas dimers
Timothy J. Giese, Vanessa M. Audette, and Darrin M. York
J. Chem. Phys. 119 (5), 2618-2622 (2003)
http://dx.doi.org/10.1063/1.1587684


Cooperative molecular modeling exercise-The hypersurface as classroom
Cramer, C. J.; Kromos, B. L.; Winget, P.; Audette, V. M.; Beebe, J. M.; Brauer, C. S.; Burdick, W. R.; Cochran, E. W.; Eklov, B. M.; Giese, T. J.; Jun, Y.; Kesavan, L. S. D.; Kinsinger, C. R.; Minyaev, M. E.; Rajamani, R.; Salsbury, J. S.; Stubbs, J. M.; Surek, J. T.; Thompson, J. D.; Voelz, V. A.; Wick, C. D.; Zhang, L.
J. Chem. Ed. 78 (9), 1202 (2001)
http://jchemed.chem.wisc.edu/Journal/Issues/2001/Sep/abs1202.html
notes
numerical quadrature
pdf


a description of how integrals are calculated from discrete sampling of the integrand


electrostatics
pdf


the spherical tensor gradient operator is used to perform a taylor series expansion of 1/r


density functional theory
pdf


an overview of single determinant wavefunction methods and implementation details of common lda, gga, and meta-gga density functionals


molecular integrals
pdf


recurrence relations for the gaussian-basis one- and two-electron integrals encountered in quantum chemistry


russian tea
1 lb. tang
3/4 c. instant tea w/ lemon
2 c. sugar
dash salt
1 tsp. ground cloves
2 tsp. cinnamon

a powdered drink mix served with hot water
(it's like christmas spicey orange tea!)