An interacting quantum atom study of model SN 2 reactions (X- ···CH3 X, X = F, Cl, Br, and I)

Activation Strain Analysis of SN2 Reactions at C, N, O, and F Centers

(2017) Jan Kubelka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change

(2017) Joseph C. R. Thacker et al.   THEORETICAL CHEMISTRY ACCOUNTS

Charged versus Neutral Hydrogen-Bonded Complexes: Is There a Difference in the Nature of the Hydrogen Bonds?

(2016) Ibon Alkorta et al.   CHEMISTRY-A EUROPEAN JOURNAL

A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes

(2016) Vincent Tognetti et al.   JOURNAL OF MOLECULAR MODELING

Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method

(2016) Alex L. Wilson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

(2016) Peter Maxwell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach

(2016) E. Francisco et al.   THEORETICAL CHEMISTRY ACCOUNTS

Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

(2015) Maximillian J. S. Phipps et al.   CHEMICAL SOCIETY REVIEWS

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F− + CH3F SN2 and proton-abstraction reactions

(2015) István Szabó et al.   JOURNAL OF CHEMICAL PHYSICS

Double-Inversion Mechanisms of the X– + CH3Y [X,Y = F, Cl, Br, I] SN2 Reactions

(2015) István Szabó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions

(2015) Ricardo Inostroza-Rivera et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformers of diheteroaryl ketones and thioketones: a quantum chemical study of their properties and fundamental intramolecular energetic effects

(2015) Piotr Matczak et al.   STRUCTURAL CHEMISTRY

Revealing a double-inversion mechanism for the F−+CH3Cl SN2 reaction

(2015) István Szabó et al.   Nature Communications

The activation strain model and molecular orbital theory

(2015) Lando P. Wolters et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Identification of Atomic-Level Mechanisms for Gas-Phase X– + CH3Y SN2 Reactions by Combined Experiments and Simulations

(2014) Jing Xie et al.   ACCOUNTS OF CHEMICAL RESEARCH

The activation strain model and molecular orbital theory: understanding and designing chemical reactions

(2014) Israel Fernández et al.   CHEMICAL SOCIETY REVIEWS

Hydrogen-hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods

(2014) Kiamars Eskandari et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Pnicogen-Bonded Complexes HnF5–nP:N-Base, for n = 0–5

(2014) Janet E. Del Bene et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

(2014) Ekaterina V. Bartashevich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules

(2014) David Ferro-Costas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding E2 versus SN2 Competition under Acidic and Basic Conditions

(2014) Lando P. Wolters et al.   ChemistryOpen

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

(2013) José Manuel Guevara-Vela et al.   CHEMISTRY-A EUROPEAN JOURNAL

Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs

(2013) M. García-Revilla et al.   CHEMPHYSCHEM

Congested molecules. Where is the steric repulsion? An analysis of the electron density by the method of interacting quantum atoms

(2013) Jan Dillen   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Noncovalent Interaction Analysis in Fluctuating Environments

(2013) Pan Wu et al.   Journal of Chemical Theory and Computation

On the Physical Nature of Halogen Bonds: A QTAIM Study

(2013) Olga A. Syzgantseva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Physical Nature of Interactions in ZnII 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 Chemical Valence (ETS-NOCV) Comparative Studies

(2013) Ignacy Cukrowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On The Lower Lewis Basicity of Siloxanes Compared to Ethers

(2012) Jack Passmore et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Insights into the Mechanism of an SN2 Reaction from the Reaction Force and the Reaction Electronic Flux

(2012) Santanab Giri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Nature of the Interaction of Organoselenium Molecules with Diiodine

(2011) Timur I. Madzhidov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comment on “The Interplay between Steric and Electronic Effects in SN2 Reactions”

(2010) Willem-Jan van Zeist et al.   CHEMISTRY-A EUROPEAN JOURNAL

Response to the Comment on “The Interplay between Steric and Electronic Effects in SN2 Reactions”

(2010) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

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, π) Interactions

(2010) Ignasi Mata et al.   CHEMISTRY-A EUROPEAN JOURNAL

Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

(2010) Davide Tiana et al.   Journal of Chemical Theory and Computation

Steric, Quantum, and Electrostatic Effects on SN2 Reaction Barriers in Gas Phase

(2010) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Interplay between Steric and Electronic Effects in SN2 Reactions

(2009) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

Steric and electronic effects in SN2 reactions

(2009) Einar Uggerud   PURE AND APPLIED CHEMISTRY

Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions

(2008) A. Patrícia Bento et al.   JOURNAL OF ORGANIC CHEMISTRY

Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions

(2008) Eleonora Echegaray et al.   JOURNAL OF PHYSICAL CHEMISTRY A