An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation
出版年份 2020 全文链接
标题
An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation
作者
关键词
-
出版物
MOLECULES
Volume 25, Issue 11, Pages 2674
出版商
MDPI AG
发表日期
2020-06-09
DOI
10.3390/molecules25112674
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Not Only Hydrogen Bonds: Other Noncovalent Interactions
- (2020) Ibon Alkorta et al. Crystals
- A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks
- (2019) Oliver J. Backhouse et al. CHEMPHYSCHEM
- Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study
- (2019) Nasim Orangi et al. CHEMPHYSCHEM
- Atomic Partitioning of the MPn ( n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach
- (2019) Mark A. Vincent et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- 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
- MP2-IQA: upscaling the analysis of topologically partitioned electron correlation
- (2018) Arnaldo F. Silva et al. JOURNAL OF MOLECULAR MODELING
- 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
- Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis
- (2018) Jonathan Thirman et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules
- (2018) Vincent Tognetti et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl
- (2018) Paul L. A. Popelier et al. THEORETICAL CHEMISTRY ACCOUNTS
- 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
- Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms
- (2017) James L. McDonagh et al. Journal of Chemical Theory and Computation
- 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
- Quantifying Electron Correlation of the Chemical Bond
- (2017) James L. McDonagh et al. Journal of Physical Chemistry Letters
- On the role of charge transfer in halogen bonding
- (2017) Jan Řezáč 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
- 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
- σ-Hole Bond vs π-Hole Bond: A Comparison Based on Halogen Bond
- (2016) Hui Wang et al. CHEMICAL REVIEWS
- The Halogen Bond
- (2016) Gabriella Cavallo et al. CHEMICAL REVIEWS
- Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities
- (2016) Fernando José Holguín-Gallego et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- 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
- The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory
- (2016) Vytor Oliveira et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
- (2016) Peter Maxwell 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
- On The Nature of the Halogen Bond
- (2014) Changwei Wang et al. Journal of Chemical Theory and Computation
- On the Physical Nature of Halogen Bonds: A QTAIM Study
- (2013) Olga A. Syzgantseva et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Are Halogen Bonded Structures Electrostatically Driven?
- (2013) Anthony J. Stone JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Hydrogen and halogen bonds are ruled by the same mechanisms
- (2013) Sławomir J. Grabowski PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Intramolecular halogen–halogen bonds?
- (2013) Mikael P. Johansson et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The relative roles of electrostatics and dispersion in the stabilization of halogen bonds
- (2013) Kevin E. Riley et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Definition of the halogen bond (IUPAC Recommendations 2013)
- (2013) Gautam R. Desiraju et al. PURE AND APPLIED CHEMISTRY
- Unexpected trends in halogen-bond based noncovalent adducts
- (2012) Stefan M. Huber et al. CHEMICAL COMMUNICATIONS
- Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds
- (2012) Kevin E. Riley et al. JOURNAL OF MOLECULAR MODELING
- Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective
- (2012) Lando P. Wolters et al. ChemistryOpen
- Competition between hydrogen bond and halogen bond in complexes of formaldehyde with hypohalous acids
- (2010) Qingzhong Li et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses
- (2008) Kevin E. Riley et al. Journal of Chemical Theory and Computation
- Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone
- (2008) Kevin E. Riley et al. Journal of Chemical Theory and Computation
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now