Can electric fields drive chemistry for an aqueous microdroplet?

Confinement-Controlled Aqueous Chemistry within Nanometric Slit Pores

(2021) Daniel Muñoz-Santiburcio et al.   CHEMICAL REVIEWS

Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

(2021) Itai Leven et al.   Journal of Chemical Theory and Computation

Mean Inner Potential of Liquid Water

(2020) Murat Nulati Yesibolati et al.   PHYSICAL REVIEW LETTERS

Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold

(2020) Valerie Vaissier Welborn et al.   Nature Communications

Charge transfer as a ubiquitous mechanism in determining the negative charge at hydrophobic interfaces

(2020) Emiliano Poli et al.   Nature Communications

Accelerated Reaction Kinetics in Microdroplets: Overview and Recent Developments

(2020) Zhenwei Wei et al.   Annual Review of Physical Chemistry

Simple model for the electric field and spatial distribution of ions in a microdroplet

(2020) Christian F. Chamberlayne et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio Description of Bond Breaking in Large Electric Fields

(2020) Michael Ashton et al.   PHYSICAL REVIEW LETTERS

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

Direct Look at the Electric Field in Ketosteroid Isomerase and its Variants

(2020) Matthew Raymond Hennefarth et al.   ACS Catalysis

A Reactive Force Field with Coarse-Grained Electrons for Liquid Water

(2020) Itai Leven et al.   Journal of Physical Chemistry Letters

Strong Electric Field Observed at the Interface of Aqueous Microdroplets

(2020) Hanqing Xiong et al.   Journal of Physical Chemistry Letters

Catalytic Principles from Natural Enzymes and Translational Design Strategies for Synthetic Catalysts

(2020) Wan-Lu Li et al.   ACS Central Science

Formation and surface-stabilizing contributions to bare nanoemulsions created with negligible surface charge

(2019) Andrew P. Carpenter et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase

(2019) Valerie Vaissier Welborn et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spontaneous generation of hydrogen peroxide from aqueous microdroplets

(2019) Jae Kyoo Lee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electrostatic solvation and mobility in uniform and non-uniform electric fields: From simple ions to proteins

(2019) Dmitry V. Matyushov   Biomicrofluidics

C-GeM: Coarse-Grained Electron Model for Predicting the Electrostatic Potential in Molecules

(2019) Itai Leven et al.   Journal of Physical Chemistry Letters

The end of ice I

(2019) Daniel R. Moberg et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Diels–Alder Reactions in Water Are Determined by Microsolvation

(2019) Luis Ruiz Pestana et al.   NANO LETTERS

2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

(2018) Simone Pezzotti et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Design of Synthetic Enzymes

(2018) Valerie Vaissier Welborn et al.   CHEMICAL REVIEWS

Reversed interfacial fractionation of carbonate and bicarbonate evidenced by X-ray photoemission spectroscopy

(2017) Royce K. Lam et al.   JOURNAL OF CHEMICAL PHYSICS

The excess proton at the air-water interface: The role of instantaneous liquid interfaces

(2017) Federico Giberti et al.   JOURNAL OF CHEMICAL PHYSICS

Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs

(2017) Matthew Harger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

2D H-Bond Network as the Topmost Skin to the Air–Water Interface

(2017) Simone Pezzotti et al.   Journal of Physical Chemistry Letters

Abiotic synthesis of purine and pyrimidine ribonucleosides in aqueous microdroplets

(2017) Inho Nam et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

Structural and electrostatic effects at the surfaces of size- and charge-selected aqueous nanodrops

(2017) Richard J. Cooper et al.   Chemical Science

Metallic Nanobrushes Made using Ambient Droplet Sprays

(2016) Depanjan Sarkar et al.   ADVANCED MATERIALS

Organic Reactions in Microdroplets: Reaction Acceleration Revealed by Mass Spectrometry

(2016) Xin Yan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals

(2016) Narbe Mardirossian et al.   Journal of Physical Chemistry Letters

Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

(2016) Gregory R. Medders et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrostatic catalysis of a Diels–Alder reaction

(2016) Albert C. Aragonès et al.   NATURE

Lipid and metabolite profiles of human brain tumors by desorption electrospray ionization-MS

(2016) Alan K. Jarmusch et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Syntheses of Isoquinoline and Substituted Quinolines in Charged Microdroplets

(2015) Shibdas Banerjee et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

The Surface Potential of the Water–Vapor Interface from Classical Simulations

(2015) Joseph R. Cendagorta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Size-Resolved Infrared Spectroscopic Study of Structural Transitions in Sodium-Doped (H2O)n Clusters Containing 10–100 Water Molecules

(2014) Florian Zurheide et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward a Unified Picture of the Water Self-Ions at the Air–Water Interface: A Density Functional Theory Perspective

(2014) Marcel D. Baer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Two sides of the acid–base story

(2013) Richard J. Saykally   Nature Chemistry

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Chemical Reactivity Assessment Using Reactive Paper Spray Ionization Mass Spectrometry: The Katritzky Reaction

(2013) Xin Yan et al.   ChemPlusChem

Why Are Hydrophobic/Water Interfaces Negatively Charged?

(2012) Kevin Roger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

How intermolecular charge transfer influences the air-water interface

(2012) Collin D. Wick et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the Surface Potential of Water

(2011) Shawn M. Kathmann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Orientation and Charge of Water at the Hydrophobic Oil Droplet–Water Interface

(2011) Robert Vácha et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electric field induced activation of H2—Can DFT do the job?

(2010) Birgitta Schirmer et al.   CHEMICAL COMMUNICATIONS

Instantaneous Liquid Interfaces

(2010) Adam P. Willard et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accelerated bimolecular reactions in microdroplets studied by desorption electrospray ionization mass spectrometry

(2010) Marion Girod et al.   Chemical Science

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Strong Specific Hydroxide Ion Binding at the Pristine Oil/Water and Air/Water Interfaces

(2009) Patrice Creux et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Surface Potential at the Air−Water Interface Computed Using Density Functional Theory

(2009) Kevin Leung   Journal of Physical Chemistry Letters