Grant Hill
Grant Hill
Verifierad e-postadress på sheffield.ac.uk - Startsida
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Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
JG Hill, KA Peterson, G Knizia, HJ Werner
The Journal of chemical physics 131 (19), 194105, 2009
2672009
Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods
JG Hill, JA Platts, HJ Werner
Physical Chemistry Chemical Physics 8 (35), 4072-4078, 2006
2452006
Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar
JG Hill, S Mazumder, KA Peterson
The Journal of chemical physics 132 (5), 054108, 2010
2212010
On the effectiveness of CCSD (T) complete basis set extrapolations for atomization energies
D Feller, KA Peterson, J Grant Hill
The Journal of chemical physics 135 (4), 044102, 2011
2132011
Spin-component scaling methods for weak and stacking interactions
JG Hill, JA Platts
Journal of Chemical Theory and Computation 3 (1), 80-85, 2007
1582007
Gaussian basis sets for molecular applications
JG Hill
International Journal of Quantum Chemistry 113 (1), 21-34, 2013
1112013
Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
KE Riley, JA Platts, J Řezáč, P Hobza, JG Hill
The Journal of Physical Chemistry A 116 (16), 4159-4169, 2012
1112012
Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core–valence basis sets for Li, Be, Na, and Mg
JG Hill, KA Peterson
Physical Chemistry Chemical Physics 12 (35), 10460-10468, 2010
772010
Explicitly correlated composite thermochemistry of transition metal species
DH Bross, JG Hill, HJ Werner, KA Peterson
The Journal of chemical physics 139 (9), 094302, 2013
762013
Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth …
JG Hill, KA Peterson
The Journal of Chemical Physics 147 (24), 244106, 2017
722017
Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn
JG Hill, KA Peterson
The Journal of Chemical Physics 141 (9), 094106, 2014
562014
Calibration study of the CCSD (T)-F12a/b methods for C2 and small hydrocarbons
D Feller, KA Peterson, JG Hill
The Journal of chemical physics 133, 184102, 2010
522010
On the directionality and non-linearity of halogen and hydrogen bonds
JG Hill, AC Legon
Physical Chemistry Chemical Physics 17 (2), 858-867, 2015
492015
Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Møller–Plesset perturbation theory
JG Hill, JA Platts
Physical Chemistry Chemical Physics 10 (19), 2785-2791, 2008
452008
Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes
JG Hill, X Hu
Chemistry-A European Journal 19 (11), 3620-3628, 2013
442013
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 …
JG Hill, KA Peterson
Journal of Chemical Theory and Computation 8 (2), 518-526, 2012
392012
Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn
JG Hill, JA Platts
The Journal of chemical physics 128, 044104, 2008
382008
Experimental electron density and neutron diffraction studies on the polymorphs of sulfathiazole
I Sovago, MJ Gutmann, JG Hill, HM Senn, LH Thomas, CC Wilson, ...
Crystal growth & design 14 (3), 1227-1239, 2014
352014
Insights into DNA binding of ruthenium arene complexes: role of hydrogen bonding and π stacking
K Gkionis, JA Platts, JG Hill
Inorganic chemistry 47 (9), 3893-3902, 2008
352008
Application of explicitly correlated coupled-cluster methods to molecules containing post-3 d main group elements
KA Peterson, C Krause, H Stoll, JG Hill, HJ Werner
Molecular Physics 109 (22), 2607-2623, 2011
292011
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Artiklar 1–20