These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
2. How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach. Falcioni F; Popelier PLA J Chem Inf Model; 2023 Jul; 63(14):4312-4327. PubMed ID: 37428724 [TBL] [Abstract][Full Text] [Related]
3. A combined BET and IQA-REG study of the activation energy of non-polar zw-type [3+2] cycloaddition reactions. Ríos-Gutiérrez M; Falcioni F; Domingo LR; Popelier PLA Phys Chem Chem Phys; 2023 Apr; 25(15):10853-10865. PubMed ID: 37013716 [TBL] [Abstract][Full Text] [Related]
5. An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect. Khan D; Duarte LJ; Popelier PLA Molecules; 2022 Aug; 27(15):. PubMed ID: 35956954 [TBL] [Abstract][Full Text] [Related]
6. Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture*. Gallegos M; Costales A; Pendás ÁM Chemphyschem; 2021 Apr; 22(8):775-787. PubMed ID: 33497008 [TBL] [Abstract][Full Text] [Related]
7. An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation. Alkorta I; Silva AF; Popelier PLA Molecules; 2020 Jun; 25(11):. PubMed ID: 32526931 [TBL] [Abstract][Full Text] [Related]
8. The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change. Thacker JCR; Popelier PLA Theor Chem Acc; 2017; 136(7):86. PubMed ID: 32025197 [TBL] [Abstract][Full Text] [Related]
9. Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights. Wappett DA; Goerigk L J Phys Chem A; 2019 Aug; 123(32):7057-7074. PubMed ID: 31313929 [TBL] [Abstract][Full Text] [Related]
10. Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study. Orangi N; Eskandari K; Thacker JCR; Popelier PLA Chemphyschem; 2019 Aug; 20(15):1922-1930. PubMed ID: 31136067 [TBL] [Abstract][Full Text] [Related]
11. Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy? Symons BCB; Williamson DJ; Brooks CM; Wilson AL; Popelier PLA ChemistryOpen; 2019 May; 8(5):560-570. PubMed ID: 31065506 [TBL] [Abstract][Full Text] [Related]
12. A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl. Popelier PLA; Maxwell PI; Thacker JCR; Alkorta I Theor Chem Acc; 2019; 138(1):12. PubMed ID: 30872951 [TBL] [Abstract][Full Text] [Related]
13. A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks. Backhouse OJ; Thacker JCR; Popelier PLA Chemphyschem; 2019 Feb; 20(4):555-564. PubMed ID: 30681256 [TBL] [Abstract][Full Text] [Related]
14. 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. Thacker JCR; Vincent MA; Popelier PLA Chemistry; 2018 Aug; 24(43):11200-11210. PubMed ID: 29802794 [TBL] [Abstract][Full Text] [Related]