98 results on '"Bettens, Ryan P. A."'
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2. A DFT, TDDFT and QTAIM study of the acridine pincer ligand-based Ru(II) and Rh(III) complexes: detailed analysis of the metal-F bonding
3. The formation of long chains of carbon atoms in space
4. Modelling potential energy surfaces for small clusters using Shepard interpolation with Gaussian-form nodal functions
5. Multiple surface long-range interaction potentials between C ([sup 3]P[sub j]) and closed-shell molecules.
6. Accurately reproducing ab initio electrostatic potentials with multipoles and fragmentation
7. Interpolated potential energy surface and reaction dynamics for...
8. When are Many-Body Effects Significant?
9. Improving on equilibrium isotropic nuclear shielding constants
10. Comparing Vibrationally Averaged Nuclear Shielding Constants by Quantum Diffusion Monte Carlo and Second-Order Perturbation Theory
11. Many-Body Basis Set Superposition Effect
12. Energy-Based Molecular Fragmentation Methods
13. Modelling Water: A Lifetime Enigma
14. ChemInform Abstract: The Combined Fragmentation and Systematic Molecular Fragmentation Methods
15. Improving on equilibrium isotropic nuclear shielding constants.
16. The formation of long chains of carbon atoms in space
17. The Combined Fragmentation and Systematic Molecular Fragmentation Methods
18. Ab initio NMR chemical-shift calculations based on the combined fragmentation method
19. Aryl-substituents moderate the nature of hydrogen bonds, N–H⋯N versus N–H⋯O, leading to supramolecular chains in the crystal structures of N-arylamino 1,2,3-triazole esters
20. Comparing Vibrationally Averaged Nuclear Shielding Constants by Quantum Diffusion Monte Carlo and Second-Order Perturbation Theory.
21. Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules
22. Distributed Multipoles and Energies of Flexible Molecules
23. Accurately Reproducing Ab Initio Electrostatic Potentials with Multipoles and Fragmentation
24. The influence of crystal packing effects upon the molecular structures of Ph3Sn(CH2)nSnPh3, n = 1 to 8, as determined by X-ray crystallography and DFT molecular orbital calculations. Supramolecular aggregation patterns sustained by C–H⋯π interactions
25. A half-century record of coral skeletal P/Ca reveals late 20th century nutrient pollution in Port Dickson, Malaysia.
26. Co-crystallisation of 2,2′-dithiodibenzoic acid with the isomeric n-pyridinealdazines, n = 2, 3 and 4: supramolecular polymers and the influence of steric factors upon aggregation patterns
27. First Principles NMR Calculations by Fragmentation
28. The Conformers of Hydroxyacetaldehyde
29. A New Algorithm for Molecular Fragmentation in Quantum Chemical Calculations
30. Approximating Coupled Cluster Level Vibrational Frequencies with Composite Methods
31. Modeling the Maillard Reaction: Schiff Base Formation
32. Prevalence of the thioamide {⋯H–N–CS}2 synthon—solid-state (X-ray crystallography), solution (NMR) and gas-phase (theoretical) structures of O-methyl-N-aryl-thiocarbamides
33. Comparison of Fundamental and Harmonic Frequencies of First-Row Closed-Shell Diatomics Calculated Using Full ab Initio Methods and Composite Methods
34. The Millimeter‐ and Submillimeter‐Wave Spectrum of the trans‐trans Conformer of Diethyl Ether (C 2 H 5 OC 2 H 5 )
35. Bound State Potential Energy Surface Construction: Ab Initio Zero-Point Energies and Vibrationally Averaged Rotational Constants
36. Interpolated potential-energy surface and reaction dynamics for BH++H2
37. Capture rates for collisions of C (3Pj) and Ge (1S) with unsaturated hydrocarbons
38. Erratum: “Potential energy surfaces and dynamics for the reactions between C(3P) and H3+ (1A1′)” [J. Chem. Phys. 108, 2424 (1998)]
39. Ab initio potential energy surface for the reactions between H2O and H
40. The Microwave Spectrum, Structure, and Ring-Puckering of the Cyclic Dipeptide Diketopiperazine
41. Learning to interpolate molecular potential energy surfaces with confidence: A Bayesian approach
42. Potential energy surface for the reactions BeH2+HBeH+H2
43. Interpolated potential energy surface and dynamics for the reactions between N(4S) and H3+(1A1′)
44. Peer Reviewed: FASSST: A New Gas-Phase Analytical Tool
45. Potential energy surfaces and dynamics for the reactions between C(3P) and H3+(1A1′)
46. A fast scan submillimeter spectroscopic technique
47. A Microwave Study and Centrifugal Distortion Analysis of the Pyrrole-CO Complex
48. Ion-molecule chemistry of HnC3O+, C3O2+, and C3O+
49. Interstellar chemistry: hot-ion reactions
50. Trouble with the Many-Body Expansion
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