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

Development of Novel Reactions Induced by Coherent Molecular Vibrational Excitation and Direct Observation of Molecular Structural Change during “Thermal” Reactions

(2016) Izumi Iwakura et al.   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation

(2016) Juan Andrés et al.   CHEMICAL COMMUNICATIONS

Concerted Electronic and Nuclear Fluxes During Coherent Tunnelling in Asymmetric Double-Well Potentials

(2016) Timm Bredtmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Flux Density beyond the Born–Oppenheimer Approximation

(2016) Axel Schild et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reversible Bergman cyclization by atomic manipulation

(2016) Bruno Schuler et al.   Nature Chemistry

Hydrogen bonding and delocalization in the ELF analysis approach

(2016) Bernard Silvi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron Flow in Reaction Mechanisms-Revealed from First Principles

(2015) Gerald Knizia et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

How valence bond theory can help you understand your (bio)chemical reaction

(2015) Avital Shurki et al.   CHEMICAL SOCIETY REVIEWS

DensToolKit: A comprehensive open-source package for analyzing the electron density and its derivative scalar and vector fields

(2015) J.M. Solano-Altamirano et al.   COMPUTER PHYSICS COMMUNICATIONS

Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase

(2015) Ignacio Viciano et al.   Journal of Chemical Theory and Computation

The topology of the Ehrenfest force density revisited. A different perspective based on Slater-type orbitals

(2015) Jan Dillen   JOURNAL OF COMPUTATIONAL CHEMISTRY

Rationalizing the Catalytic Activity of Copper in the Cycloaddition of Azide and Alkynes (CuAAC) with the Topology of ∇2ρ(r) and ∇∇2ρ(r)

(2015) Saturnino Calvo-Losada et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic quantum fluxes in vibrating symmetric and polar single, double and triple bonds

(2015) Matthias Berg et al.   MOLECULAR PHYSICS

On-surface generation and imaging of arynes by atomic force microscopy

(2015) Niko Pavliček et al.   Nature Chemistry

Quantum theory of concerted electronic and nuclear fluxes associated with adiabatic intramolecular processes

(2015) Timm Bredtmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Six questions on topology in theoretical chemistry

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

Chemical structure and reactivity by means of quantum chemical topology analysis

(2015) Juan Andrés et al.   Computational and Theoretical Chemistry

The Electronic Ground State of [Fe(CO)3(NO)]−: A Spectroscopic and Theoretical Study

(2014) Johannes E. M. N. Klein et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum

(2014) David Danovich et al.   CHEMISTRY-A EUROPEAN JOURNAL

Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis

(2014) Juan Andrés et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Evidence of a long C-C attractive interaction in cerussite mineral: QTAIM and ELF analyses

(2014) Isaac Vidal et al.   JOURNAL OF MOLECULAR MODELING

Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index

(2014) Juan Andrés et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Role of Differential Transport in an Oscillatory Enzyme Reaction

(2014) Tamás Bánsági et al.   JOURNAL OF PHYSICAL CHEMISTRY B

X-ray imaging of chemically active valence electrons during a pericyclic reaction

(2014) Timm Bredtmann et al.   Nature Communications

Dative Bonds in Main-Group Compounds: A Case for Fewer Arrows!

(2013) Daniel Himmel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nuclear Flux Densities during a Model Pericyclic Reaction with Energies Well Above and Below the Potential Barrier

(2013) Timm Bredtmann et al.   CHEMPHYSCHEM

Quantum topology phase diagrams for molecules, clusters, and solids

(2013) Samantha Jenkins   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

[FAAF]− (A = O, S, Se, Te) or How Electrostatic Interactions Influence the Nature of the Chemical Bond

(2013) José A. Gámez et al.   Journal of Chemical Theory and Computation

Electron–Nuclear Motion in the Cope Rearrangement of Semibullvalene: Ever Synchronous?

(2013) Timm Bredtmann et al.   Journal of Chemical Theory and Computation

Toward a Deeper Understanding of Enzyme Reactions Using the Coupled ELF/NCI Analysis: Application to DNA Repair Enzymes

(2013) Dong Fang et al.   Journal of Chemical Theory and Computation

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Beyond the Born–Oppenheimer Approximation: A Treatment of Electronic Flux Density in Electronically Adiabatic Molecular Processes

(2013) D. J. Diestler   JOURNAL OF PHYSICAL CHEMISTRY A

Interference Energy in C–H and C–C Bonds of Saturated Hydrocarbons: Dependence on the Type of Chain and Relationship to Bond Dissociation Energy

(2013) Francisco Senna Vieira et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Detailed Look at the Reaction Mechanisms of Substituted Carbenes with Water

(2013) Sara Gómez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Physical Nature of Halogen Bonds: A QTAIM Study

(2013) Olga A. Syzgantseva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Reaction Mechanism of Claisen Rearrangement Obtained by Transition State Spectroscopy and Single Direct-Dynamics Trajectory

(2013) Izumi Iwakura et al.   MOLECULES

A new reaction mechanism of Claisen rearrangement induced by few-optical-cycle pulses: Demonstration of nonthermal chemistry by femtosecond vibrational spectroscopy

(2013) Izumi Iwakura et al.   PURE AND APPLIED CHEMISTRY

Direct observation of denitrogenation process of 2,3-diazabicyclo[2.2.1]hept-2-ene (DBH) derivatives, using a visible 5-fs pulse laser

(2012) Manabu Abe et al.   CHEMICAL PHYSICS LETTERS

Quantification of “fuzzy” chemical concepts: a computational perspective

(2012) Jérôme F. Gonthier et al.   CHEMICAL SOCIETY REVIEWS

The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule

(2012) A. Martín Pendás et al.   JOURNAL OF CHEMICAL PHYSICS

Coupling Quantum Interpretative Techniques: Another Look at Chemical Mechanisms in Organic Reactions

(2012) Natacha Gillet et al.   Journal of Chemical Theory and Computation

Mechanism of the Reduction of an Oxidized Glutathione Peroxidase Mimic with Thiols

(2012) Gavin S. Heverly-Coulson et al.   Journal of Chemical Theory and Computation

Electronic fluxes during diels-alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory

(2012) Patricio González-Navarrete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Insights into the Mechanism of an SN2 Reaction from the Reaction Force and the Reaction Electronic Flux

(2012) Santanab Giri et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in Understanding of Chemical Bonding: Inputs from Experimental and Theoretical Charge Density Analysis

(2012) Deepak Chopra   JOURNAL OF PHYSICAL CHEMISTRY A

QTAIM Characteristics of Halogen Bond and Related Interactions

(2012) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

How a Quantum Chemical Topology Analysis Enables Prediction of Electron Density Transfers in Chemical Reactions. The Degenerated Cope Rearrangement of Semibullvalene

(2012) Patricio González-Navarrete et al.   Journal of Physical Chemistry Letters

A compact X-ray free-electron laser emitting in the sub-ångström region

(2012) Tetsuya Ishikawa et al.   Nature Photonics

Photo-impulsive reactions in the electronic ground state without electronic excitation: non-photo, non-thermal chemical reactions

(2012) Izumi Iwakura et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic fluxes during large amplitude vibrations of single, double and triple bonds

(2012) Timm Bredtmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemistry: A Panoply of Arrows

(2011) Santiago Alvarez   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electronic Bond-to-Bond Fluxes in Pericyclic Reactions: Synchronous or Asynchronous?

(2011) Timm Bredtmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

AIM and ELF analysis of the H-, Me-, and F-substituted FeIII–TAML complexes

(2011) Krzysztof Mierzwicki et al.   CHEMICAL PHYSICS LETTERS

Meaningful Structural Descriptors from Charge Density

(2011) Dietmar Stalke    CHEMISTRY-A EUROPEAN JOURNAL

Describing the Molecular Mechanism of Organic Reactions by Using Topological Analysis of Electronic Localization Function

(2011) J. Andres et al.   CURRENT ORGANIC CHEMISTRY

Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

(2011) Marco García-Revilla et al.   Journal of Chemical Theory and Computation

Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory

(2011) J. Andrés et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

New insights in quantum chemical topology studies using numerical grid-based analyses

(2011) David Kozlowski et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Spanning Set of Silica Cluster Isomer Topologies from QTAIM

(2011) Samantha Jenkins et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Topological Partition of the Elastic Constants of Crystals

(2011) Alberto Otero-de-la-Roza et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electron Localization Function Study on Intramolecular Electron Transfer in the QTTFQ and DBTTFI Radical Anions

(2011) Jaroslaw Kalinowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Valence Shell Charge Concentration (VSCC) Evolution: A Tool to Investigate the Transformations within a VSCC Throughout a Chemical Reaction

(2011) Fernando Cortés-Guzmán et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Quantum Fluxes during Pericyclic Reactions Exemplified for the Cope Rearrangement of Semibullvalene

(2011) Dirk Andrae et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Parallelism between charge redistribution and delocalization. Applications to organic reactions

(2011) Viktorija Gineitytė   Lithuanian Journal of Physics

The experimental visualisation of molecular structural changes during both photochemical and thermal reactions by real-time vibrational spectroscopy

(2011) Izumi Iwakura   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Femtosecond electron diffraction: heralding the era of atomically resolved dynamics

(2011) Germán Sciaini et al.   REPORTS ON PROGRESS IN PHYSICS

The reaction electronic flux in chemical reactions

(2011) María Luisa Cerón et al.   Science China-Chemistry

Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States

(2010) Elfi Kraka et al.   ACCOUNTS OF CHEMICAL RESEARCH

Non-thermal reaction triggered by a stimulated Raman process using 5-fs laser pulses in the electronic ground state: Claisen rearrangement of allyl phenyl ether

(2010) Izumi Iwakura et al.   CHEMICAL PHYSICS LETTERS

Direct Observation of the Molecular Structural Changes during the Claisen Rearrangement Including the Transition State

(2010) Izumi Iwakura et al.   CHEMISTRY LETTERS

Enantiomerically Pure Alleno-Acetylenic Macrocycles: Synthesis, Solid-State Structures, Chiroptical Properties, and Electron Localization Function Analysis

(2010) Pablo Rivera-Fuentes et al.   CHEMISTRY-A EUROPEAN JOURNAL

From Molecular Vibrations to Bonding, Chemical Reactions, and Reaction Mechanism

(2010) Dieter Cremer et al.   CURRENT ORGANIC CHEMISTRY

About the collapse of the 3.3 μm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment

(2010) Françoise Pauzat et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding Selectivity of Hard and Soft Metal Cations within Biological Systems Using the Subvalence Concept. 1. Application to Blood Coagulation: Direct Cation−Protein Electronic Effects versus Indirect Interactions through Water Networks

(2010) B. de Courcy et al.   Journal of Chemical Theory and Computation

Topological Characterization of the Electron Density Laplacian in Crystals. The Case of the Group IV Elements

(2010) A. Otero-de-la-Roza et al.   Journal of Chemical Theory and Computation

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation

(2010) Ferran Feixas et al.   Journal of Chemical Theory and Computation

Nature of the Carbon−Sulfur Bond in the Species H−CS−OH

(2010) Henry S. Rzepa   Journal of Chemical Theory and Computation

The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis

(2010) Maria Luisa Cerόn et al.   JOURNAL OF MOLECULAR MODELING

Olefin Epoxidation by Molybdenum Peroxo Compound: Molecular Mechanism Characterized by the Electron Localization Function and Catastrophe Theory

(2010) Slawomir Berski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A stunning example for a spontaneous reaction with a complex mechanism: the vinylidene–acetylene cycloaddition reaction

(2010) Elfi Kraka et al.   MOLECULAR PHYSICS

Beyond the bond

(2010) Philip Ball   NATURE

Ultrafast lasers yield X-rays

(2010) Iain McKinnie et al.   Nature Photonics

First lasing and operation of an ångstrom-wavelength free-electron laser

(2010) P. Emma et al.   Nature Photonics

Single-electron pulses for ultrafast diffraction

(2010) M. Aidelsburger et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Study of the docking of competitive inhibitors at a model of tyrosinase active site: Insights from joint broken-symmetry/spin-flip DFT computations and ELF topological analysis

(2010) A. de la Lande et al.   Interdisciplinary Sciences-Computational Life Sciences

Electron flux in molecules induced by nuclear motion

(2009) Michihiro Okuyama et al.   CHEMICAL PHYSICS LETTERS

A Bonding Quandary-or-A Demonstration of the Fact That Scientists Are Not Born With Logic

(2009) Santiago Alvarez et al.   CHEMISTRY-A EUROPEAN JOURNAL

Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential

(2009) Paul L. A. Popelier et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

QTAIM Study on the Degenerate Cope Rearrangements of 1,5-Hexadiene and Semibullvalene

(2009) Eric C. Brown et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Charge-shift bonding and its manifestations in chemistry

(2009) Sason Shaik et al.   Nature Chemistry

A Piece of the Picture-Misunderstanding of Chemical Concepts

(2008) Martin Jansen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Critic: a new program for the topological analysis of solid-state electron densities

(2008) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

A Simple Definition of Ionic Bond Order

(2008) D. B. Chesnut   Journal of Chemical Theory and Computation

Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions

(2008) Eleonora Echegaray et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology

(2008) Victor Polo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Understanding the Planar Tetracoordinate Carbon Atom:  Spiropentadiene Dication

(2008) Caio L. Firme et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Topological Analysis of the Reaction of Uranium Ions (U+, U2+) with N2O in the Gas Phase†

(2008) Mohammad Esmail Alikhani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions

(2008) Victor Polo et al.   THEORETICAL CHEMISTRY ACCOUNTS