198 results on '"Hill, J. Grant"'
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2. 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.
3. BasisOpt: A Python package for quantum chemistry basis set optimization.
4. UV photodissociation dynamics of CHI 2 Cl and its role as a photolytic precursor for a chlorinated Criegee intermediate
5. UV photodissociation dynamics of CHI2Cl and its role as a photolytic precursor for a chlorinated Criegee intermediate.
6. Near-UV photodissociation dynamics of CH 2 I 2
7. 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.
8. Halogen Bonding in the Gas Phase: A Comparison of the Iodine Bond in B⋯ICl and B⋯ICF3 for Simple Lewis Bases B
9. Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials
10. 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
11. 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.
12. Halogen Bonding in the Gas Phase: A Comparison of the Iodine Bond in B⋯ICl and B⋯ICF3 for Simple Lewis Bases B
13. Performance of Becke’s half-and-half functional for non-covalent interactions: energetics, geometries and electron densities
14. 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.
15. A spin-coupled study of the Claisen rearrangement of allyl vinyl ether
16. Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials.
17. CHARMM-DYES: Parameterization of Fluorescent Dyes for Use with the CHARMM Force Field
18. An ab initio investigation of alkali–metal non-covalent bonds B⋯LiR and B⋯NaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3
19. Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga-Rn.
20. A Linear-Scaling Method for Noncovalent Interactions: An Efficient Combination of Absolutely Localized Molecular Orbitals and a Local Random Phase Approximation Approach
21. Syntheses, Structures, and Infrared Spectra of the Hexa(cyanido) Complexes of Silicon, Germanium, and Tin
22. Nonbonding pairs in cyclic thioethers: Electrostatic modeling and ab initio calculations for complexes of 2,5‐dihydrothiophene, thietane, and thiirane with hydrogen fluoride
23. Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra
24. An ab initio investigation of alkali–metal non-covalent bonds B⋯LiR and B⋯NaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3.
25. Midbond basis functions for weakly bound complexes
26. Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra
27. Interplay between hydrogen bonding and n→π* interaction in an analgesic drug salicin
28. Auxiliary basis sets for density fitting second-order Mo\ller-Plesset perturbation theory: Correlation consistent basis sets for the 5d elements Hf-Pt.
29. Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons.
30. Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar.
31. Alkali-Metal Trihalides: M+X3– Ion Pair or MX–X2 Complex?
32. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.
33. Calculating interaction energies in transition metal complexes with local electron correlation methods.
34. Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn.
35. Spin-coupled description of aromaticity in the retro Diels-Alder reaction of norbornene
36. Insights into DNA binding of ruthenium arene complexes: role of hydrogen bonding and [pi] stacking
37. Approaching the Hartree–Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets
38. Interplay among Electrostatic, Dispersion, and Steric Interactions: Spectroscopy and Quantum Chemical Calculations of π-Hydrogen Bonded Complexes
39. Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy
40. Modern Basis Sets Across the Periodic Table
41. Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme
42. Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H–Ar
43. Alkali-Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?
44. UV photodissociation dynamics of CHI2Cl and its role as a photolytic precursor for a chlorinated Criegee intermediate.
45. 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.
46. (π*,σ*), (σ*,π*) and Rydberg Triplet Excited States of Hydrogen Peroxide and Other Molecules Bearing Two Adjacent Heteroatoms
47. Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole
48. Explicitly correlated composite thermochemistry of transition metal species
49. Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: Weighted core-valence correlation consistent basis sets for the 4delements Y-Pd
50. Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes
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