Grant Hill


Research Interests

More details are available on the personal Research Pages.

ellipticineThe theoretical chemistry group led by Grant Hill employs the latest advances in local electron and explicit correlation to reduce the computational cost of highly accurate wavefunction methods such as coupled cluster theory. To enable these methods to be used for a wide variety of chemical systems, the group designs, develops and optimises Gaussian basis sets that are utilised to construct the molecular orbitals necessary for the Schrödinger equation. Applications of these methods are currently focused on non-covalent interactions, such as π-stacking and hydrogen bonding. While significantly weaker than standard covalent bonds, these interactions are fundamental to the process of molecular recognition and even define the structure of DNA. A deeper understanding of the processes involved could lead to advances in nanobiotechnology and in the treatment of cancer.

Research Topics

  • Basis set design and optimisation.
  • Computational studies using explicitly correlated and local correlation methods.
  • Ab initio spectroscopy.

Publication Highlights

  • J. G. Hill, K. A. Peterson, Correlation consistent basis sets for explicitly correlated wavefunctions: Valence and core-valence basis sets for Li, Be, Na, and Mg, Phys. Chem. Chem. Phys. 2010, 12, 10460.
  • J. G. Hill, S. Mazumder, K. A. Peterson, Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wavefunctions: The atoms B-Ne and Al-Ar, J. Chem. Phys. 2010, 132, 054108.
  • J. G. Hill, K. A. Peterson, G. Knizia, H.-J. Werner, Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets, J. Chem. Phys. 2009, 131, 194105.
  • J. G. Hill, J. A. Platts, Spin-component scaling methods for weak and stacking interactions, J. Chem. Theory. Comput. 2007, 3, 80.
  • J. G. Hill, J. A. Platts, H.-J. Werner, Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods, Phys. Chem. Chem. Phys. 2006, 8, 4072.

List all by: Type | Date

Jump to: 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006
Number of items: 30.

2014

Sovago, Ioana, Gutmann, Matthias J., Hill, J. Grant, Senn, Hans Martin, Thomas, Lynne H., Wilson, Chick C., and Farrugia, Louis J. (2014) Experimental electron density and neutron diffraction studies on the polymorphs of sulfathiazole. Crystal Growth and Design, 14 (3). pp. 1227-1239. ISSN 1528-7483 (doi:10.1021/cg401757z)

2013

Hill, J.G., and Hu, X. (2013) Theoretical insights into the nature of halogen bonding in prereactive complexes. Chemistry: A European Journal, 19 (11). pp. 3620-3628. ISSN 0947-6539 (doi:10.1002/chem.201204312)

Hill, J.G. (2013) Gaussian basis sets for molecular applications. International Journal of Quantum Chemistry, 113 (1). pp. 21-34. ISSN 0020-7608 (doi:10.1002/qua.24355)

Hill, J.G., Mitrushchenkov, A.O., and Peterson, K.A. (2013) Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN. Journal of Chemical Physics, 138 (13). p. 134314. ISSN 0021-9606 (doi:10.1063/1.4798638)

Platts, J.A., Hill, J.G., Riley, K.E., Řezáč, J., and Hobza, P. (2013) Basis set dependence of interaction energies computed using composite post-MP2 methods. Journal of Chemical Theory and Computation, 9 (1). pp. 330-337. ISSN 1549-9618 (doi:10.1021/ct300842d)

2012

Hill, J.G., and Peterson, K.A. (2012) Explicitly correlated coupled cluster calculations for molecules containing group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements: optimized complementary auxiliary basis sets for valence and core–valence basis sets. Journal of Chemical Theory and Computation, 8 (2). pp. 518-526. ISSN 1549-9618 (doi:10.1021/ct200856f)

Riley, K.E., Platts, J.A., Řezáč, J., Hobza, P., and Hill, J.G. (2012) Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions. Journal of Physical Chemistry A, 116 (16). pp. 4159-4169. ISSN 1089-5639 (doi:10.1021/jp211997b)

2011

Hill, J.G. (2011) Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: correlation consistent basis sets for the 5d elements Hf-Pt. Journal of Chemical Physics, 135 (4). 044105. ISSN 0021-9606 (doi:10.1063/1.3615062)

Feller, D., Peterson, K.A., and Hill, J.G. (2011) On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies. Journal of Chemical Physics, 135 (4). 044102. ISSN 0021-9606 (doi:10.1063/1.3613639)

Hill, J.G., Mitrushchenkov, A., Yousaf, K.E., and Peterson, K.A. (2011) Accurate ab initio ro-vibronic spectroscopy of the X2∏ CCN radical using explicitly correlated methods. Journal of Chemical Physics, 135 (14). p. 144309. ISSN 0021-9606 (doi:10.1063/1.3647311)

Peterson, K.A., Krause, C., Stoll, H., Hill, J.G., and Werner, H.-J. (2011) Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements. Molecular Physics, 109 (22). pp. 2607-2623. ISSN 0026-8976 (doi:10.1080/00268976.2011.624129)

2010

Feller, D., Peterson, K.A., and Hill, J.G. (2010) Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons. Journal of Chemical Physics, 133 (18). p. 184102. ISSN 0021-9606 (doi:10.1063/1.3491809)

Hill, J.G., Mazumder, S., and Peterson, K.A. (2010) Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B–Ne and Al–Ar. Journal of Chemical Physics, 132 (5). 054108. ISSN 0021-9606 (doi:10.1063/1.3308483)

Hill, J.G., and Peterson, K.A. (2010) Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core–valence basis sets for Li, Be, Na, a. Physical Chemistry Chemical Physics, 12 (35). pp. 10460-10468. ISSN 1463-9076 (doi:10.1039/c0cp00020e)

Platts, J.A., and Hill, J.G. (2010) Non-covalent interactions using local correlation methods: energy partitioning, geometry optimisation and harmonic frequency calculations. Molecular Physics, 108 (11). pp. 1497-1504. ISSN 0026-8976 (doi:10.1080/00268971003757977)

2009

Hill, J.G., and Platts, J.A. (2009) Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids. Chemical Physics Letters, 479 (4-6). pp. 279-283. ISSN 0009-2614 (doi:10.1016/j.cplett.2009.08.021)

Gkionis, K., Hill, J.G., Oldfield, S.P., and Platts, J.A. (2009) Performance of Becke's half-and-half functional for non-covalent interactions: Energetics, geometries and electron densities. Journal of Molecular Modeling, 15 (9). pp. 1051-1060. ISSN 1610-2940 (doi:10.1007/s00894-009-0459-4)

Hill, J.G., Peterson, K.A., Knizia, G., and Werner, H.-J. (2009) Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. Journal of Chemical Physics, 131 (19). p. 194105. ISSN 0021-9606 (doi:10.1063/1.3265857)

Hill, J.G., and Platts, J.A. (2009) Auxiliary basis sets for density-fitted MP2 calculations: correlation-consistent basis sets for the 4d elements. Journal of Chemical Theory and Computation, 5 (3). pp. 500-505. ISSN 1549-9618 (doi:10.1021/ct8005584)

2008

Hill, J.G., and Platts, J.A. (2008) Calculating interaction energies in transition metal complexes with local electron correlation methods. Journal of Chemical Physics, 129 (13). p. 134101. ISSN 0021-9606 (doi:10.1063/1.2982790)

Hill, J.G., and Platts, J.A. (2008) Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for Sc-Zn. Journal of Chemical Physics, 128 (4). 044104. ISSN 0021-9606 (doi:10.1063/1.2826348)

Gkionis, K., Platts, J.A., and Hill, J.G. (2008) Insights into DNA binding of ruthenium arene complexes: role of hydrogen bonding and π stacking. Inorganic Chemistry, 47 (9). pp. 3893-3902. ISSN 0020-1669 (doi:10.1021/ic702459h)

Hill, J.G., Cooper, D.L., and Karadakov, P.B. (2008) Spin-coupled description of aromaticity in the retro Diels−Alder reaction of norbornene. Journal of Physical Chemistry A, 112 (50). pp. 12823-12828. ISSN 1089-5639 (doi:10.1021/jp800969k)

Hill, J.G., and Platts, J.A. (2008) Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Møller–Plesset perturbation theory. Physical Chemistry Chemical Physics, 10 (19). pp. 2785-2791. ISSN 1463-9076 (doi:10.1039/b718691f)

2007

Hill, J.G., and Platts, J.A. (2007) Spin-component scaling methods for weak and stacking interactions. Journal of Chemical Theory and Computation, 3 (1). pp. 80-85. ISSN 1549-9618 (doi:10.1021/ct6002737)

Karadakov, P.B., Hill, J.G., and Cooper, D.L. (2007) The unusual electronic mechanism of the [1,5] hydrogen shift in (Z)-1,3-pentadiene predicted by modern valence bond theory. Faraday Discussions, 135 . pp. 285-297. ISSN 1359-6640 (doi:10.1039/b605100f)

2006

Hill, J.G., Cooper, D.L., and Karadakov, P.B. (2006) Modern valence-bond-like representations of selected D6h "aromatic" rings. Journal of Physical Chemistry A, 110 (25). pp. 7913-7917. ISSN 1089-5639 (doi:10.1021/jp057458d)

Hill, J.G., Karadakov, P.B., and Cooper, D.L. (2006) A spin-coupled study of the Claisen rearrangement of allyl vinyl ether. Theoretical Chemistry Accounts, 115 (4). pp. 212-220. ISSN 1432-881X (doi:10.1007/s00214-005-0007-y)

Hill, J.G., Karadakov, P.B., and Cooper, D.L. (2006) The spin-coupled picture of clamped benzenes. Molecular Physics, 104 (5-7). pp. 677-680. ISSN 0026-8976 (doi:10.1080/00268970500417630)

Hill, J.G., Platts, J.A., and Werner, H.-J. (2006) Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. Physical Chemistry Chemical Physics, 8 (35). pp. 4072-4078. ISSN 1463-9076 (doi:10.1039/b608623c)

This list was generated on Fri Apr 18 01:13:08 2014 BST.
Jump to: Article
Number of items: 30.

Article

Sovago, Ioana, Gutmann, Matthias J., Hill, J. Grant, Senn, Hans Martin, Thomas, Lynne H., Wilson, Chick C., and Farrugia, Louis J. (2014) Experimental electron density and neutron diffraction studies on the polymorphs of sulfathiazole. Crystal Growth and Design, 14 (3). pp. 1227-1239. ISSN 1528-7483 (doi:10.1021/cg401757z)

Hill, J.G., and Hu, X. (2013) Theoretical insights into the nature of halogen bonding in prereactive complexes. Chemistry: A European Journal, 19 (11). pp. 3620-3628. ISSN 0947-6539 (doi:10.1002/chem.201204312)

Hill, J.G. (2013) Gaussian basis sets for molecular applications. International Journal of Quantum Chemistry, 113 (1). pp. 21-34. ISSN 0020-7608 (doi:10.1002/qua.24355)

Hill, J.G., Mitrushchenkov, A.O., and Peterson, K.A. (2013) Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN. Journal of Chemical Physics, 138 (13). p. 134314. ISSN 0021-9606 (doi:10.1063/1.4798638)

Platts, J.A., Hill, J.G., Riley, K.E., Řezáč, J., and Hobza, P. (2013) Basis set dependence of interaction energies computed using composite post-MP2 methods. Journal of Chemical Theory and Computation, 9 (1). pp. 330-337. ISSN 1549-9618 (doi:10.1021/ct300842d)

Hill, J.G., and Peterson, K.A. (2012) Explicitly correlated coupled cluster calculations for molecules containing group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements: optimized complementary auxiliary basis sets for valence and core–valence basis sets. Journal of Chemical Theory and Computation, 8 (2). pp. 518-526. ISSN 1549-9618 (doi:10.1021/ct200856f)

Riley, K.E., Platts, J.A., Řezáč, J., Hobza, P., and Hill, J.G. (2012) Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions. Journal of Physical Chemistry A, 116 (16). pp. 4159-4169. ISSN 1089-5639 (doi:10.1021/jp211997b)

Hill, J.G. (2011) Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: correlation consistent basis sets for the 5d elements Hf-Pt. Journal of Chemical Physics, 135 (4). 044105. ISSN 0021-9606 (doi:10.1063/1.3615062)

Feller, D., Peterson, K.A., and Hill, J.G. (2011) On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies. Journal of Chemical Physics, 135 (4). 044102. ISSN 0021-9606 (doi:10.1063/1.3613639)

Hill, J.G., Mitrushchenkov, A., Yousaf, K.E., and Peterson, K.A. (2011) Accurate ab initio ro-vibronic spectroscopy of the X2∏ CCN radical using explicitly correlated methods. Journal of Chemical Physics, 135 (14). p. 144309. ISSN 0021-9606 (doi:10.1063/1.3647311)

Peterson, K.A., Krause, C., Stoll, H., Hill, J.G., and Werner, H.-J. (2011) Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements. Molecular Physics, 109 (22). pp. 2607-2623. ISSN 0026-8976 (doi:10.1080/00268976.2011.624129)

Feller, D., Peterson, K.A., and Hill, J.G. (2010) Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons. Journal of Chemical Physics, 133 (18). p. 184102. ISSN 0021-9606 (doi:10.1063/1.3491809)

Hill, J.G., Mazumder, S., and Peterson, K.A. (2010) Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B–Ne and Al–Ar. Journal of Chemical Physics, 132 (5). 054108. ISSN 0021-9606 (doi:10.1063/1.3308483)

Hill, J.G., and Peterson, K.A. (2010) Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core–valence basis sets for Li, Be, Na, a. Physical Chemistry Chemical Physics, 12 (35). pp. 10460-10468. ISSN 1463-9076 (doi:10.1039/c0cp00020e)

Platts, J.A., and Hill, J.G. (2010) Non-covalent interactions using local correlation methods: energy partitioning, geometry optimisation and harmonic frequency calculations. Molecular Physics, 108 (11). pp. 1497-1504. ISSN 0026-8976 (doi:10.1080/00268971003757977)

Hill, J.G., and Platts, J.A. (2009) Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids. Chemical Physics Letters, 479 (4-6). pp. 279-283. ISSN 0009-2614 (doi:10.1016/j.cplett.2009.08.021)

Gkionis, K., Hill, J.G., Oldfield, S.P., and Platts, J.A. (2009) Performance of Becke's half-and-half functional for non-covalent interactions: Energetics, geometries and electron densities. Journal of Molecular Modeling, 15 (9). pp. 1051-1060. ISSN 1610-2940 (doi:10.1007/s00894-009-0459-4)

Hill, J.G., Peterson, K.A., Knizia, G., and Werner, H.-J. (2009) Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. Journal of Chemical Physics, 131 (19). p. 194105. ISSN 0021-9606 (doi:10.1063/1.3265857)

Hill, J.G., and Platts, J.A. (2009) Auxiliary basis sets for density-fitted MP2 calculations: correlation-consistent basis sets for the 4d elements. Journal of Chemical Theory and Computation, 5 (3). pp. 500-505. ISSN 1549-9618 (doi:10.1021/ct8005584)

Hill, J.G., and Platts, J.A. (2008) Calculating interaction energies in transition metal complexes with local electron correlation methods. Journal of Chemical Physics, 129 (13). p. 134101. ISSN 0021-9606 (doi:10.1063/1.2982790)

Hill, J.G., and Platts, J.A. (2008) Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for Sc-Zn. Journal of Chemical Physics, 128 (4). 044104. ISSN 0021-9606 (doi:10.1063/1.2826348)

Gkionis, K., Platts, J.A., and Hill, J.G. (2008) Insights into DNA binding of ruthenium arene complexes: role of hydrogen bonding and π stacking. Inorganic Chemistry, 47 (9). pp. 3893-3902. ISSN 0020-1669 (doi:10.1021/ic702459h)

Hill, J.G., Cooper, D.L., and Karadakov, P.B. (2008) Spin-coupled description of aromaticity in the retro Diels−Alder reaction of norbornene. Journal of Physical Chemistry A, 112 (50). pp. 12823-12828. ISSN 1089-5639 (doi:10.1021/jp800969k)

Hill, J.G., and Platts, J.A. (2008) Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Møller–Plesset perturbation theory. Physical Chemistry Chemical Physics, 10 (19). pp. 2785-2791. ISSN 1463-9076 (doi:10.1039/b718691f)

Hill, J.G., and Platts, J.A. (2007) Spin-component scaling methods for weak and stacking interactions. Journal of Chemical Theory and Computation, 3 (1). pp. 80-85. ISSN 1549-9618 (doi:10.1021/ct6002737)

Karadakov, P.B., Hill, J.G., and Cooper, D.L. (2007) The unusual electronic mechanism of the [1,5] hydrogen shift in (Z)-1,3-pentadiene predicted by modern valence bond theory. Faraday Discussions, 135 . pp. 285-297. ISSN 1359-6640 (doi:10.1039/b605100f)

Hill, J.G., Cooper, D.L., and Karadakov, P.B. (2006) Modern valence-bond-like representations of selected D6h "aromatic" rings. Journal of Physical Chemistry A, 110 (25). pp. 7913-7917. ISSN 1089-5639 (doi:10.1021/jp057458d)

Hill, J.G., Karadakov, P.B., and Cooper, D.L. (2006) A spin-coupled study of the Claisen rearrangement of allyl vinyl ether. Theoretical Chemistry Accounts, 115 (4). pp. 212-220. ISSN 1432-881X (doi:10.1007/s00214-005-0007-y)

Hill, J.G., Karadakov, P.B., and Cooper, D.L. (2006) The spin-coupled picture of clamped benzenes. Molecular Physics, 104 (5-7). pp. 677-680. ISSN 0026-8976 (doi:10.1080/00268970500417630)

Hill, J.G., Platts, J.A., and Werner, H.-J. (2006) Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. Physical Chemistry Chemical Physics, 8 (35). pp. 4072-4078. ISSN 1463-9076 (doi:10.1039/b608623c)

This list was generated on Fri Apr 18 01:13:08 2014 BST.

Teaching

Statistical Mechanics and Reaction Dynamics


Electronic Spectroscopy and Photochemistry

Awards

PhD, MChem