| P50 | author | Paul L A Popelier | Q87642210 |
| | Ibon Alkorta | Q42093896 |
| P2093 | author name string | Joseph C R Thacker | |
| P2860 | cites work | Frontside versus Backside SN2 Substitution at Group 14 Atoms: Origin of Reaction Barriers and Reasons for Their Absence | Q62109536 |
| | Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions | Q62109544 |
| | Catalytic Carbon−Halogen Bond Activation: Trends in Reactivity, Selectivity, and Solvation | Q62109552 |
| | Transition-State Energy and Position along the Reaction Coordinate in an Extended Activation Strain Model | Q62109558 |
| | Comparative Static and Dynamic Study of a Prototype SN2 Reaction | Q62126222 |
| | Atomic properties of selected biomolecules: quantum topological atom types of carbon occurring in natural amino acids and derived molecules | Q78849590 |
| | Reaction electronic flux: a new concept to get insights into reaction mechanisms. Study of model symmetric nucleophilic substitutions | Q79680426 |
| | Model identity SN2 reactions CH3X + X- (X = F, Cl, CN, OH, SH, NH2, PH2): Marcus theory analyzed | Q79882290 |
| | Universal features of the electron density distribution in hydrogen-bonding regions: a comprehensive study involving H...X (X=H, C, N, O, F, S, Cl, pi) interactions | Q82528643 |
| | The interplay between steric and electronic effects in S(N)2 reactions | Q83184283 |
| | Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions | Q85406488 |
| | Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F(-) + CH3F SN2 and proton-abstraction reactions | Q85508519 |
| | Double-inversion mechanisms of the X⁻ + CH₃Y [X,Y = F, Cl, Br, I] SN2 reactions | Q86879770 |
| | Physical nature of interactions in Zn(II) complexes with 2,2'-bipyridyl: quantum theory of atoms in molecules (QTAIM), interacting quantum atoms (IQA), noncovalent interactions (NCI), and extended transition state coupled with natural orbitals for c | Q87014730 |
| | Hydrogen-hydrogen interaction in planar biphenyl: a theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods | Q87468412 |
| | Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method | Q88932113 |
| | Charged versus Neutral Hydrogen-Bonded Complexes: Is There a Difference in the Nature of the Hydrogen Bonds? | Q89287812 |
| | Understanding E2 versus SN2 Competition under Acidic and Basic Conditions | Q28658172 |
| | Visualization and integration of quantum topological atoms by spatial discretization into finite elements. | Q30361753 |
| | Activation Strain Analysis of SN2 Reactions at C, N, O, and F Centers | Q30840160 |
| | Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase | Q33834659 |
| | The activation strain model and molecular orbital theory | Q34508508 |
| | Noncovalent Interaction Analysis in Fluctuating Environments | Q37037749 |
| | The activation strain model and molecular orbital theory: understanding and designing chemical reactions | Q38202017 |
| | Identification of atomic-level mechanisms for gas-phase X- + CH3Y SN2 reactions by combined experiments and simulations. | Q38239635 |
| | Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns | Q38391952 |
| | Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model | Q39266241 |
| | Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach | Q44086167 |
| | On the physical nature of halogen bonds: a QTAIM study | Q44110009 |
| | Domain-averaged exchange-correlation energies as a physical underpinning for chemical graphs | Q45386428 |
| | The nature of the interaction of organoselenium molecules with diiodine | Q45842391 |
| | The bifunctional catalytic role of water clusters in the formation of acid rain. | Q48047128 |
| | A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes | Q48906080 |
| | Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules. | Q51632182 |
| | Nucleophilic substitution at silicon (SN2@Si) via a central reaction barrier. | Q53810327 |
| | The nature of the hydrogen bond: a synthesis from the interacting quantum atoms picture. | Q54612899 |
| | A quantum theory of molecular structure and its applications | Q56831807 |
| | Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes | Q56873821 |
| | Nucleophilic Substitution at Phosphorus (SN2@P): Disappearance and Reappearance of Reaction Barriers | Q56880705 |
| | Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules | Q57399975 |
| | The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun | Q57402104 |
| | Bond Paths as Privileged Exchange Channels | Q57633900 |
| | The Quantum Theory of Atoms in Molecules | Q57957213 |
| | An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes | Q58014464 |
| | Insights into the Mechanism of an SN2 Reaction from the Reaction Force and the Reaction Electronic Flux | Q58810274 |
| | Charge-Shift Bonding—A Class of Electron-Pair Bonds That Emerges from Valence Bond Theory and Is Supported by the Electron Localization Function Approach | Q60019604 |
| | Revealing a double-inversion mechanism for the F⁻+CH₃Cl SN2 reaction. | Q61213164 |
| | Pnicogen-Bonded Complexes HnF5–nP:N-Base, for n = 0–5 | Q61778486 |
| | Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT) | Q62043325 |
| | Comment on “The Interplay between Steric and Electronic Effects in SN2 Reactions” | Q62109521 |
| P433 | issue | 10 | |
| P304 | page(s) | 546-556 | |
| P577 | publication date | 2017-11-10 | |
| P1433 | published in | Journal of Computational Chemistry | Q3186908 |
| P1476 | title | An interacting quantum atom study of model SN 2 reactions (X(-) ···CH3 X, X = F, Cl, Br, and I). | |
| P478 | volume | 39 | |