ArticleTheoretical chemistry accounts2017
The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change.
Article in Theoretical chemistry accounts, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed, 56 citations in OpenAlex.
- Relative Interacting Atomic Energy Analysis of the Anomeric Effect in Cyclic and Acyclic O-C-X Systems.Molecules (Basel, Switzerland) · 2026Article
- Understanding the coupling of non-metallic heteroatoms to COJournal of molecular modeling · 2024Article
- Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study.Molecules (Basel, Switzerland) · 2024Article
- Capture of COThe journal of physical chemistry. A · 2024Article
- Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions.ACS omega · 2023Article
- A Molecular Electron Density Theory Study of the Domino Reaction ofMolecules (Basel, Switzerland) · 2023Article
- How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach.Journal of chemical information and modeling · 2023Article
- The IQA Energy Partition in a Drug Design Setting: A Hepatitis C Virus RNA-Dependent RNA Polymerase (NS5B) Case Study.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Non-covalent interactions from a Quantum Chemical Topology perspective.Journal of molecular modeling · 2022Article
- An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect.Molecules (Basel, Switzerland) · 2022Article
- Electrostatics Explains the Reverse Lewis Acidity of BHThe journal of physical chemistry. A · 2021Article
- An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation.Molecules (Basel, Switzerland) · 2020Article
- Aqueous pKCommunications chemistry · 2020Article
- Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?ChemistryOpen · 2019Article
- A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl.Theoretical chemistry accounts · 2019Article
- 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.Chemistry (Weinheim an der Bergstrasse, Germany) · 2018Article
- An interacting quantum atom study of model SJournal of computational chemistry · 2018Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Much chemical insight ultimately comes down to finding out which fragment of a total system behaves like the total system, in terms of an energy profile. A simple example is that of the water dimer, where this system is regarded as held together by a hydrogen bond. The hydrogen bond consists of two atoms (H···O), which energetically behave similarly to the total system (H
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.