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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 (Ca–Ra) elements

The Journal of chemical physics, 2017-12, Vol.147 (24), p.244106-244106

2017

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Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

The Journal of chemical physics, 2024-03, Vol.160 (11)

Hill, J. Grant

2024

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On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

The Journal of chemical physics, 2011-07, Vol.135 (4), p.044102-044102-18

2011

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BasisOpt: A Python package for quantum chemistry basis set optimization

The Journal of chemical physics, 2023-07, Vol.159 (4)

2023

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On the directionality and non-linearity of halogen and hydrogen bonds

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (2), p.858-867

2015

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Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements

The Journal of chemical physics, 2021-11, Vol.155 (17), p.174113-174113

2021

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Correlation consistent basis sets for explicitly correlated wavefunctions: pseudopotential-based basis sets for the post-d main group elements Ga-Rn

The Journal of chemical physics, 2014-09, Vol.141 (9), p.094106-094106

2014

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Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg

Physical chemistry chemical physics : PCCP, 2010-09, Vol.12 (35), p.10460-10468

2010

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The halogen bond in thiirane···ClF: an example of a Mulliken inner complex

Physical chemistry chemical physics : PCCP, 2014-09, Vol.16 (36), p.19137-19140

Grant Hill, J

2014

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Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-04, Vol.116 (16), p.4159-4169

2012

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Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials

The Journal of chemical physics, 2017-08, Vol.147 (7), p.074108-074108

2017

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Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN

The Journal of chemical physics, 2013-04, Vol.138 (13), p.134314-134314

2013

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Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (35), p.4072-4078

2006

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Interaction in the indole···imidazole heterodimer: structure, Franck-Condon analysis and energy decomposition

Physical chemistry chemical physics : PCCP, 2014-06, Vol.16 (23), p.11754-11762

2014

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Interplay between hydrogen bonding and n→π interaction in an analgesic drug salicin

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (27), p.18361-18373

2018

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Spin-Component Scaling Methods for Weak and Stacking Interactions

Journal of chemical theory and computation, 2007-01, Vol.3 (1), p.80-85

2007

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Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole

Crystal growth & design, 2014-03, Vol.14 (3), p.1227-1239

2014

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Syntheses, Structures, and Infrared Spectra of the Hexa(cyanido) Complexes of Silicon, Germanium, and Tin

Inorganic chemistry, 2019-04, Vol.58 (7), p.4583-4591

2019

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UV photodissociation dynamics of CHI2Cl and its role as a photolytic precursor for a chlorinated Criegee intermediate

Physical chemistry chemical physics : PCCP, 2017-11, Vol.19 (46), p.3139-3153

2017

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Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar

The Journal of chemical physics, 2010-02, Vol.132 (5), p.054108-054108

2010

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Electrostatic Potential and a Simple Extended Electric Dipole Model of Hydrogen Fluoride as Probes of Non-Bonding Electron Pairs in the Cyclic Ethers 2,5-Dihydrofuran, Oxetane and Oxirane

Crystals (Basel), 2017-09, Vol.7 (9), p.261

2017

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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

The Journal of chemical physics, 2009-11, Vol.131 (19), p.194105-194105

2009

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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 : PCCP, 2008-01, Vol.10 (19), p.2785-2791

2008

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Radial Potential Energy Functions of Linear Halogen-Bonded Complexes YX···ClF (YX = FB, OC, SC, N2) and the Effects of Substituting X by Second-Row Analogues: Mulliken Inner and Outer Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-04, Vol.126 (16), p.2511-2521

2022

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Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-09, Vol.126 (34), p.5853-5863

2022

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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 (Ca–Ra) elements

Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

BasisOpt: A Python package for quantum chemistry basis set optimization

On the directionality and non-linearity of halogen and hydrogen bonds

Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements

Correlation consistent basis sets for explicitly correlated wavefunctions: pseudopotential-based basis sets for the post-d main group elements Ga-Rn

Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg

The halogen bond in thiirane···ClF: an example of a Mulliken inner complex

Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions

Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials

Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN

Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

Interaction in the indole···imidazole heterodimer: structure, Franck-Condon analysis and energy decomposition

Interplay between hydrogen bonding and n→π interaction in an analgesic drug salicin

Spin-Component Scaling Methods for Weak and Stacking Interactions

Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole

Syntheses, Structures, and Infrared Spectra of the Hexa(cyanido) Complexes of Silicon, Germanium, and Tin

UV photodissociation dynamics of CHI2Cl and its role as a photolytic precursor for a chlorinated Criegee intermediate

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar

Electrostatic Potential and a Simple Extended Electric Dipole Model of Hydrogen Fluoride as Probes of Non-Bonding Electron Pairs in the Cyclic Ethers 2,5-Dihydrofuran, Oxetane and Oxirane

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Møller-Plesset perturbation theory

Radial Potential Energy Functions of Linear Halogen-Bonded Complexes YX···ClF (YX = FB, OC, SC, N2) and the Effects of Substituting X by Second-Row Analogues: Mulliken Inner and Outer Complexes

Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials

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