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

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

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

Natural Bond Orbitals and the Nature of the Hydrogen Bond

(2017) Anthony J. Stone   JOURNAL OF PHYSICAL CHEMISTRY A

Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory

(2017) Juan Andrés et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Energy decomposition analysis

(2017) Lili Zhao et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning

(2016) James L. McDonagh et al.   CHEMICAL PHYSICS LETTERS

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities

(2016) Fernando José Holguín-Gallego 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

Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV-1 Protease

(2016) Agnieszka Krzemińska et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

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

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

QCTFF: On the construction of a novel protein force field

(2015) Paul L. A. Popelier   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

Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory

(2015) Rodrigo Chávez-Calvillo et al.   Computational and Theoretical Chemistry

Halogen–halogen interactions in perhalogenated ethanes: An interacting quantum atoms study

(2015) Meziane Yahia-Ouahmed et al.   Computational and Theoretical Chemistry

Six questions on topology in theoretical chemistry

(2015) Paul L. Ayers et al.   Computational and Theoretical Chemistry

Electron localization-delocalization matrices in the prediction of p K a 's and UV-wavelengths of maximum absorbance of p -benzoic acids and the definition of super-atoms in molecules

(2014) Ismat Sumar et al.   CHEMICAL PHYSICS LETTERS

Toward a Consistent Interpretation of the QTAIM: Tortuous Link between Chemical Bonds, Interactions, and Bond/Line Paths

(2014) Cina Foroutan-Nejad et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

Multi-step inhibition explains HIV-1 protease inhibitor pharmacodynamics and resistance

(2013) S. Alireza Rabi et al.   JOURNAL OF CLINICAL INVESTIGATION

Dual acting HIV inhibitors: integrated rational in silico design strategy

(2013) Suri Moonsamy et al.   MEDICINAL CHEMISTRY RESEARCH

The anomeric effect on the basis of natural bond orbital analysis

(2013) Matheus P. Freitas   ORGANIC & BIOMOLECULAR CHEMISTRY

Accurate integration over atomic regions bounded by zero-flux surfaces

(2012) Pavel M. Polestshuk   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical studies of HIV-1 reverse transcriptase inhibition

(2012) Katarzyna Świderek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding the HIV-1 Protease Reactivity with DFT: What Do We Gain from Recent Functionals?

(2011) J. Garrec et al.   JOURNAL OF PHYSICAL CHEMISTRY B

pKaPrediction from “Quantum Chemical Topology” Descriptors

(2009) A. P. Harding et al.   Journal of Chemical Information and Modeling

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments

(2008) Michael G. Darley 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