J. Hill

发表

Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements

Hans-Joachim Werner, Hermann Stoll, Kirk A. Peterson, 2011 .

Explicitly correlated composite thermochemistry of transition metal species.

Kirk A. Peterson, J. Grant Hill, H. Werner, 2013, The Journal of chemical physics.

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

Hans-Joachim Werner, Gerald Knizia, J Grant Hill, 2009, The Journal of chemical physics.

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons.

David Feller, J Grant Hill, Kirk A Peterson, 2010, The Journal of chemical physics.

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

David Feller, J Grant Hill, Kirk A Peterson, 2011, The Journal of chemical physics.

Nonbonding pairs in cyclic thioethers: Electrostatic modeling and ab initio calculations for complexes of 2,5‐dihydrothiophene, thietane, and thiirane with hydrogen fluoride

A. Legon, J. Hill, 2018, International Journal of Quantum Chemistry.

A linear-scaling method for non-covalent interactions: An efficient combination of absolutely localized molecular orbitals and a local random phase approximation approach.

R. Shaw, J. Hill, Grant Hill, 2019, Journal of chemical theory and computation.

Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods.

Kevin E. Riley, J. Platts, P. Hobza, 2013, Journal of chemical theory and computation.

Midbond basis functions for weakly bound complexes

R. Shaw, J. Hill, 2018 .

Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme.

J. Friedrich, J. Hill, Tony Anacker, 2016, The journal of physical chemistry. A.

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

J Grant Hill, Kirk A Peterson, K. Peterson, 2010, Physical chemistry chemical physics : PCCP.

Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements.

J. Platts, J. Hill, 2009, Journal of chemical theory and computation.

Interplay among Electrostatic, Dispersion, and Steric Interactions: Spectroscopy and Quantum Chemical Calculations of π-Hydrogen Bonded Complexes.

Sumit Kumar, Santosh K. Singh, J. Hill, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

A. Legon, J. Hill, 2017 .

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

Elizabeth S Foreman, C. Murray, J. Hill, 2017, Physical chemistry chemical physics : PCCP.

CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field.

Timothy D. Craggs, Benjamin Ambrose, R. Shaw, 2020, Journal of chemical theory and computation.

Platinum Complexes as Anti‐Cancer Drugs: Modeling of Structure, Activation and Function

J. Platts, Konstantinos Gkionis, M. Hicks, 2010 .

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

A. Meijer, J. Hill, Adam N Hill, 2022, The journal of physical chemistry. A.

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

A. Legon, J. Hill, 2022, The journal of physical chemistry. A.

Near-UV photodissociation dynamics of CH₂I₂.

C. Murray, J. Hill, Benjamin W. Toulson, 2016, Physical chemistry chemical physics : PCCP.

Spin-coupled description of aromaticity in the retro Diels-Alder reaction of norbornene.

D. L. Cooper, J. Hill, P. Karadakov, 2008, The journal of physical chemistry. A.

Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids

J. Platts, J. Hill, 2009 .

A spin-coupled study of the Claisen rearrangement of allyl vinyl ether

D. L. Cooper, J. Hill, P. Karadakov, 2006 .

Calculating interaction energies in transition metal complexes with local electron correlation methods.

J. Platts, J. Hill, 2008, The Journal of chemical physics.

Insights into DNA binding of ruthenium arene complexes: role of hydrogen bonding and pi stacking.

J. Platts, Konstantinos Gkionis, J. Hill, 2008, Inorganic chemistry.

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

P. Joshi, R. Shaw, Santosh K. Singh, 2018, Physical chemistry chemical physics : PCCP.

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

R. Shaw, J. Hill, 2017, The Journal of chemical physics.

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

Chick C. Wilson, H. Senn, L. Farrugia, 2014, Crystal growth & design.

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra.

D. Dixon, K. Peterson, J. Hill, 2018, The journal of physical chemistry. A.

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

P. Portius, J. Hill, Z. Smallwood, 2019, Inorganic chemistry.

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.

J Grant Hill, Kirk A Peterson, K. Peterson, 2017, The Journal of chemical physics.

(π*,σ*), (σ*,π*) and Rydberg triplet excited states of hydrogen peroxide and other molecules bearing two adjacent heteroatoms.

J. Hill, G. Bucher, 2014, The journal of physical chemistry. A.

An ab initio investigation of alkali-metal non-covalent bonds BLiR and BNaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3.

I. Alkorta, A. Legon, J. Hill, 2020, Physical chemistry chemical physics : PCCP.

Approaching the Hartree-Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets.

J. Hill, Robert A. Shaw, J. Grant Hill, 2017, Journal of chemical theory and computation.

The unusual electronic mechanism of the [1,5] hydrogen shift in (Z)-1,3-pentadiene predicted by modern valence bond theory.

D. L. Cooper, J. Hill, P. Karadakov, 2007, Faraday discussions.

Correlation consistent auxiliary basis sets in density fitting Hartree–Fock: The atoms sodium through argon revisited

J. Hill, Robert A Shaw, Harry W Nash, 2023, J. Comput. Chem..

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.

R. Shaw, J. Hill, 2021, The Journal of chemical physics.

A Simple Model for Halogen Bond Interaction Energies

R. Shaw, J. Hill, 2019, Inorganics.

On the Development of Accurate Gaussian Basis Sets for f-Block Elements

Kirk A. Peterson, John Grant Hill, K. Peterson, 2018 .

Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy.

J Grant Hill, R. Shaw, Robert A Shaw, 2016, The journal of physical chemistry. A.

Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H-Ar.

J Grant Hill, Stella Kritikou, J. Hill, 2015, Journal of chemical theory and computation.

Auxiliary basis sets for density‐fitting second‐order Møller–Plesset perturbation theory: Weighted core‐valence correlation consistent basis sets for the 4d elements Y–Pd

J. Grant Hill, J. Hill, 2013, J. Comput. Chem..

Gaussian basis sets for molecular applications

J. Grant Hill, J. Hill, 2013 .

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

J. Hill, A. Das, 2014, Physical chemistry chemical physics : PCCP.

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

Hans-Joachim Werner, James A Platts, J Grant Hill, 2006, Physical chemistry chemical physics : PCCP.

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

A. Legon, J. Hill, 2015, Physical chemistry chemical physics : PCCP.

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

J Grant Hill, Kirk A Peterson, K. Peterson, 2014, The Journal of chemical physics.

Auxiliary basis sets for density fitting-MP2 calculations: Nonrelativistic triple-zeta all-electron correlation consistent basis sets for the 3d elements Sc-Zn.

James A Platts, J Grant Hill, J. Platts, 2008, The Journal of chemical physics.

Alkali-Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?

Kevin B. Moore, H. Schaefer, R. Hoffmann, 2017, The journal of physical chemistry. B.

Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes

J. Hill, Xiaojun Hu, 2013, Chemistry.

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

A. Mitrushchenkov, K. Peterson, J. Hill, 2013, The Journal of chemical physics.

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

J Grant Hill, Kirk A Peterson, K. Peterson, 2010, The Journal of chemical physics.

Halogen bonding in the gas phase: a comparison of the iodine bond in B⋯ICl and B⋯ICF3 for simple Lewis Bases B.

D. Tew, N. Walker, A. Legon, 2015, Topics in current chemistry.

Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions.

Pavel Hobza, Kevin E. Riley, James A Platts, 2012, The journal of physical chemistry. A.

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

J. Grant Hill, J. Hill, 2014 .

Modern valence-bond-like representations of selected D6h "aromatic" rings.

D. L. Cooper, J. Hill, P. Karadakov, 2006, The journal of physical chemistry. A.

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

Kirk A. Peterson, J. Grant Hill, K. Peterson, 2012 .

Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: correlation consistent basis sets for the 5d elements Hf-Pt.

J. Hill, 2011, The Journal of chemical physics.

Performance of Becke’s half-and-half functional for non-covalent interactions: energetics, geometries and electron densities

James A Platts, J Grant Hill, J. Platts, 2009, Journal of molecular modeling.

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

J. Platts, J. Hill, 2008, Physical chemistry chemical physics : PCCP.

BasisOpt: A Python package for quantum chemistry basis set optimization.

J. Hill, Robert A Shaw, 2023, The Journal of chemical physics.

Spin-Component Scaling Methods for Weak and Stacking Interactions.

James A Platts, J Grant Hill, J. Platts, 2007, Journal of chemical theory and computation.