External electric field effects on chemical structure and reactivity
In recent years, external electric fields (EEFs) have captured some spotlight as novel
effectors of chemical change. EEFs directly impact the structure of molecular systems. For …
effectors of chemical change. EEFs directly impact the structure of molecular systems. For …
Perspective of dimethyl ether as fuel: Part I. Catalysis
Dimethyl ether (DME) is heralded as the cleanest high-efficiency compression ignition fuel
as a substitute for diesel. DME's autoignition property and high octane number are favorable …
as a substitute for diesel. DME's autoignition property and high octane number are favorable …
Oriented-external electric fields create absolute enantioselectivity in Diels–Alder reactions: Importance of the molecular dipole moment
The manuscript studies the enantioselectivity and stereoselectivity of Diels–Alder (DA)
cycloadditions between cyclopentadiene (CPD) and a variety of dienophiles (ranging from …
cycloadditions between cyclopentadiene (CPD) and a variety of dienophiles (ranging from …
Solvent organization and rate regulation of a menshutkin reaction by oriented external electric fields are revealed by combined MD and QM/MM calculations
When and how do external electric fields (EEFs) lead to catalysis in the presence of a (polar
or nonpolar) solvent? This is the question that is addressed here using a combination of …
or nonpolar) solvent? This is the question that is addressed here using a combination of …
Electrophilic aromatic substitution reactions: Mechanistic landscape, electrostatic and electric-field control of reaction rates, and mechanistic crossovers
This study investigates the rich mechanistic landscape of the iconic electrophilic aromatic
substitution (EAS) reaction class, in the gas phase, in solvents, and under stimulation by …
substitution (EAS) reaction class, in the gas phase, in solvents, and under stimulation by …
Ordered solvents and ionic liquids can be harnessed for electrostatic catalysis
Herein, we employ classical molecular dynamics simulations using the Drude oscillator-
based polarizable force field, quantum chemical calculations, and ONIOM multiscale …
based polarizable force field, quantum chemical calculations, and ONIOM multiscale …
Oriented external electric fields: Tweezers and catalysts for reactivity in halogen-bond complexes
This theoretical study establishes ways of controlling and enabling an uncommon chemical
reaction, the displacement reaction, B:---(X—Y)→(B—X)++: Y–, which is nascent from a B …
reaction, the displacement reaction, B:---(X—Y)→(B—X)++: Y–, which is nascent from a B …
Ab initio spectroscopy of water under electric fields
Whereas a broad range of literature exists on the spectroscopy of water in disparate
conditions, infrared (IR) and Raman spectra of water subjected to electric fields have never …
conditions, infrared (IR) and Raman spectra of water subjected to electric fields have never …
Ab initio molecular dynamics studies of the electric-field-induced catalytic effects on liquids
Electric fields produce a range of effects by interacting with atoms, molecules, and complex
matter modifying the activation barriers of chemical reactions, sha** their free-energy …
matter modifying the activation barriers of chemical reactions, sha** their free-energy …
Prebiotic synthesis initiated in formaldehyde by laser plasma simulating high-velocity impacts
Context. It is well known that hydrogen cyanide and formamide can universally be
considered as key molecules in prebiotic synthesis. Despite the fact that formamide has …
considered as key molecules in prebiotic synthesis. Despite the fact that formamide has …