Global and local reactivity descriptors based on quadratic and linear energy models for α ,β -unsaturated organic compounds

An explicit approach to conceptual density functional theory descriptors of arbitrary order

(2016) Farnaz Heidar-Zadeh et al.   CHEMICAL PHYSICS LETTERS

When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory

(2016) Farnaz Heidar-Zadeh et al.   Journal of Chemical Theory and Computation

The local response of global descriptors

(2016) Farnaz Heidar-Zadeh et al.   THEORETICAL CHEMISTRY ACCOUNTS

Screening and Engineering the Synthetic Potential of Carboxylating Reductases from Central Metabolism and Polyketide Biosynthesis

(2015) Dominik M. Peter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The use of ene adducts to study and engineer enoyl-thioester reductases

(2015) Raoul G Rosenthal et al.   Nature Chemical Biology

Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors

(2014) Christophe Morell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Direct evidence for a covalent ene adduct intermediate in NAD(P)H-dependent enzymes

(2013) Raoul G Rosenthal et al.   Nature Chemical Biology

On the exponential model for energy with respect to number of electrons

(2012) Patricio Fuentealba et al.   JOURNAL OF MOLECULAR MODELING

Carboxylases in Natural and Synthetic Microbial Pathways

(2011) Tobias J. Erb   APPLIED AND ENVIRONMENTAL MICROBIOLOGY

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Prediction of Michael-Type Acceptor Reactivity toward Glutathione

(2010) Johannes A. H. Schwöbel et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the applicability of local softness and hardness

(2009) M. Torrent-Sucarrat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Carboxylation mechanism and stereochemistry of crotonyl-CoA carboxylase/reductase, a carboxylating enoyl-thioester reductase

(2009) T. J. Erb et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA