A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

A vector-based representation of the chemical bond for the substituted torsion of biphenyl

(2018) Jiahui Li et al.   CHEMICAL PHYSICS LETTERS

Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease

(2018) Joseph C. R. Thacker et al.   CHEMISTRY-A EUROPEAN JOURNAL

Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

(2018) Joseph C. R. Thacker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules

(2017) Mark A. Vincent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method

(2017) Jesús Jara-Cortés et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2017) Ibon Alkorta et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

The substituent effects on the biphenyl H⋯H bonding interactions subjected to torsion

(2016) Dong Jiajun et al.   CHEMICAL PHYSICS LETTERS

A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsion

(2016) D. Jiajun et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

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

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition

(2016) Isela Ruiz 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

Biphenyl: A stress tensor and vector-based perspective explored within the quantum theory of atoms in molecules

(2015) Samantha Jenkins et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

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

On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms

(2013) Vincent Tognetti et al.   JOURNAL OF CHEMICAL PHYSICS

How Ambiguous Is the Local Kinetic Energy?†

(2010) James S. M. Anderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis

(2008) Ken A. Brameld et al.   Journal of Chemical Information and Modeling

Torsional Barriers and Equilibrium Angle of Biphenyl: Reconciling Theory with Experiment

(2008) Mikael P. Johansson et al.   Journal of Chemical Theory and Computation

Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective

(2008) A. Martín Pendás et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Role of Short-Range Electrostatics in Torsional Potentials†

(2008) Michael G. Darley et al.   JOURNAL OF PHYSICAL CHEMISTRY A