Influence of an Oriented External Electric Field on the Mechanism of Double Proton Transfer between Pyrazole and Guanidine: from an Asynchronous Plateau Transition State to a Synchronous or Stepwise Mechanism

Modeling of Solute-Solvent Interactions Using an External Electric Field—From Tautomeric Equilibrium in Nonpolar Solvents to the Dissociation of Alkali Metal Halides

(2021) Ilya G. Shenderovich et al.   MOLECULES

Hydrogen and Halogen Bonding in Homogeneous External Electric Fields: Modulating the Bond Strengths

(2021) Li Chen et al.   CHEMISTRY-A EUROPEAN JOURNAL

Modeling of the Response of Hydrogen Bond Properties on an External Electric Field: Geometry, NMR Chemical Shift, Spin-Spin Scalar Coupling

(2021) Ilya G. Shenderovich et al.   MOLECULES

Double Proton Tautomerism via Intra- or Intermolecular Pathways? The Case of Tetramethyl Reductic Acid Studied by Dynamic NMR: Hydrogen Bond Association, Solvent and Kinetic H/D Isotope Effects

(2021) Hans-Heinrich Limbach et al.   MOLECULES

Electric Fields in Catalysis: From Enzymes to Molecular Catalysts

(2021) Nadia G. Léonard et al.   ACS Catalysis

Advances in optimizing enzyme electrostatic preorganization

(2021) Matthew R. Hennefarth et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions

(2020) Diana Yepes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Preorganized Electric Field Leads to Minimal Geometrical Reorientation in the Catalytic Reaction of Ketosteroid Isomerase

(2020) Yufan Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electric-Field Mediated Chemistry: Uncovering and Exploiting the Potential of (Oriented) Electric Fields to Exert Chemical Catalysis and Reaction Control

(2020) Sason Shaik et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electric-Field-Induced Effects on the Dipole Moment and Vibrational Modes of the Centrosymmetric Indigo Molecule

(2020) Viviana Mollica Nardo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates and Mechanistic Crossovers

(2019) Thijs Stuyver et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

External electric field effects on chemical structure and reactivity

(2019) Thijs Stuyver et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Structure and reactivity/selectivity control by oriented-external electric fields

(2018) Sason Shaik et al.   CHEMICAL SOCIETY REVIEWS

Harnessing electrostatic catalysis in single molecule, electrochemical and chemical systems: a rapidly growing experimental tool box

(2018) Simone Ciampi et al.   CHEMICAL SOCIETY REVIEWS

Catalysis of Methyl Transfer Reactions by Oriented External Electric Fields: Are Gold–Thiolate Linkers Innocent?

(2018) Rajeev Ramanan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Elucidating the Roles of Electric Fields in Catalysis: A Perspective

(2018) Fanglin Che et al.   ACS Catalysis

Effects of Intense Electric Fields on the Double Proton Transfer in the Watson–Crick Guanine–Cytosine Base Pair

(2018) Alya A. Arabi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Oriented-External Electric Fields Create Absolute Enantioselectivity in Diels-Alder Reactions: The Importance of the Molecular Dipole Moment

(2018) Zhanfeng Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase

(2018) Xianwei Wang et al.   MOLECULES

Insights into acid dissociation of HCl and HBr with internal electric fields

(2017) Manjusha Boda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2017) Juan Andrés et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Characterisation of the reaction mechanism between ammonia and formaldehyde from the topological analysis of ELF and catastrophe theory perspective

(2017) Agnieszka Ćmikiewicz et al.   STRUCTURAL CHEMISTRY

Computational Optimization of Electric Fields for Improving Catalysis of a Designed Kemp Eliminase

(2017) Valerie Vaissier et al.   ACS Catalysis

Vibrational Stark Effects of Carbonyl Probes Applied to Reinterpret IR and Raman Data for Enzyme Inhibitors in Terms of Electric Fields at the Active Site

(2016) Samuel H. Schneider et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Critical Test of the Electrostatic Contribution to Catalysis with Noncanonical Amino Acids in Ketosteroid Isomerase

(2016) Yufan Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrostatic catalysis of a Diels–Alder reaction

(2016) Albert C. Aragonès et al.   NATURE

Oriented electric fields as future smart reagents in chemistry

(2016) Sason Shaik et al.   Nature Chemistry

Hydrogen bonding and delocalization in the ELF analysis approach

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

Activation of C–H and B–H bonds through agostic bonding: an ELF/QTAIM insight

(2015) Emilie-Laure Zins et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A tutorial for understanding chemical reactivity through the valence bond approach

(2014) Dandamudi Usharani et al.   CHEMICAL SOCIETY REVIEWS

What is a hydrogen bond? Resonance covalency in the supramolecular domain

(2014) Frank Weinhold et al.   Chemistry Education Research and Practice

Electron Localization Function Study on the Chemical Bonding in a Real Space for Tetrahedrane, Cubane, Adamantane, and Dodecahedrane and Their Perfluorinated Derivatives and Radical Anions

(2014) Slawomir Berski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The chemical bond in external electric fields: Energies, geometries, and vibrational Stark shifts of diatomic molecules

(2013) Shahin Sowlati-Hashjin et al.   JOURNAL OF CHEMICAL PHYSICS

The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes

(2013) Diana Yepes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the chemical bonding features in boron containing compounds: a combined QTAIM/ELF topological analysis

(2013) M. Esmaïl Alikhani   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Potential energy surface and binding energy in the presence of an external electric field: modulation of anion–π interactions for graphene-based receptors

(2013) Cina Foroutan-Nejad et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Topological reaction sites – very strong chalcogen bonds

(2013) Esmail Alikhani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions

(2012) Frank Weinhold et al.   MOLECULAR PHYSICS

Kinetics of Coupled Double Proton and Deuteron Transfer in Hydrogen-Bonded Ribbons of Crystalline Pyrazole-4-carboxylic Acid

(2012) Verónica Torres et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields

(2011) I. Mata et al.   CHEMICAL PHYSICS LETTERS

Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

(2011) Thomas Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electric Field-Driven Acid−Base Chemistry: Proton Transfer from Acid (HCl) to Base (NH3/H2O)

(2011) Zhong-Jun Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How do electron localization functions describe π-electron delocalization?

(2011) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Oriented Electric Fields Accelerate Diels–Alder Reactions and Control theendo/exoSelectivity

(2010) Rinat Meir et al.   CHEMPHYSCHEM

Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms

(2010) Vanessa Labet et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron delocalization and bond formation under the ELF framework

(2010) J. Contreras-García et al.   THEORETICAL CHEMISTRY ACCOUNTS

Effect of an external electric field on the dissociation energy and the electron density properties: The case of the hydrogen bonded dimer HF⋯HF

(2009) Ignasi Mata et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction

(2008) Pablo Jaque et al.   CHEMICAL PHYSICS LETTERS

Electron–electron interactions between ELF basins

(2008) A. Martín Pendás et al.   CHEMICAL PHYSICS LETTERS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

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

Fifty years of the VSEPR model

(2007) R.J. Gillespie   COORDINATION CHEMISTRY REVIEWS