Themed collection PCCP Emerging Investigators
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Physical Chemistry Chemical Physics profiles: contributors to the Emerging Investigators 2020 issue
Physical Chemistry Chemical Physics profiles contributors to the Emerging Investigators 2020 issue.
Phys. Chem. Chem. Phys., 2020,22, 24835-24841
https://doi.org/10.1039/D0CP90238A
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Microfluidic technologies for the synthesis and manipulation of biomimetic membranous nano-assemblies
A mini-review of microfluidic technologies for the generation and manipulation of biomimetic nano-assemblies, including perspectives for future research directions.
Phys. Chem. Chem. Phys., 2021,23, 3693-3706
https://doi.org/10.1039/D0CP06226J
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Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces
Understanding microscopic mechanism of multi-electron multi-proton transfer reactions at complexed systems is important for advancing electrochemistry-oriented science in the 21st century.
Phys. Chem. Chem. Phys., 2020,22, 19401-19442
https://doi.org/10.1039/D0CP02741C
Theoretical model for predicting thermoelectric properties of tin chalcogenides
Accelerated prediction of thermoelectric properties by a simple theoretical modelling.
Phys. Chem. Chem. Phys., 2020,22, 18989-19008
https://doi.org/10.1039/D0CP03117H
Orientational ordering in heteroepitaxial water ice on metal surfaces
Sum frequency generation spectroscopy uncovers the orientational ordering in crystalline ice films of water grown on Pt(111) and Rh(111).
Phys. Chem. Chem. Phys., 2020,22, 16453-16466
https://doi.org/10.1039/D0CP01763A
Enzyme-based optical biosensors for organophosphate class of pesticide detection
A systematic review of enzyme based optical detection schemes for the detection and analysis of organophosphate pesticides has been presented.
Phys. Chem. Chem. Phys., 2020,22, 15105-15119
https://doi.org/10.1039/D0CP01647K
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Towards sustainable and efficient p-type metal oxide semiconductor materials in dye-sensitised photocathodes for solar energy conversion
In order to meet the ever-growing global energy demand for affordable and clean energy, it is essential to provide this energy by renewable resources and consider the eco-efficiency of the production and abundance of the utilised materials.
Phys. Chem. Chem. Phys., 2020,22, 13850-13861
https://doi.org/10.1039/D0CP01363C
Quantum electrocatalysts: theoretical picture, electrochemical kinetic isotope effect analysis, and conjecture to understand microscopic mechanisms
The fundamental aspects of quantum electrocatalysts are discussed together with the newly developed electrochemical kinetic isotope effect (EC-KIE) approach.
Phys. Chem. Chem. Phys., 2020,22, 11219-11243
https://doi.org/10.1039/D0CP01052A
Cold and controlled chemical reaction dynamics
State-to-state chemical reaction dynamics, with complete control over the reaction parameters, offers unparalleled insight into fundamental reactivity.
Phys. Chem. Chem. Phys., 2020,22, 9180-9194
https://doi.org/10.1039/D0CP00931H
A new horizon for vibrational circular dichroism spectroscopy: a challenge for supramolecular chirality
The development of the solid state and time-step VCD methods opened a new horizon to reveal the mechanism of chirality amplification from microscopic to supramolecular scales.
Phys. Chem. Chem. Phys., 2020,22, 7671-7679
https://doi.org/10.1039/D0CP00713G
Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives
Breaking the OH–OOH scaling relation does not necessarily enhance water splitting electrocatalysis. Seeking “electrocatalytic symmetry” is a suitable alternative.
Phys. Chem. Chem. Phys., 2020,22, 6797-6803
https://doi.org/10.1039/D0CP00896F
A rotational study of the AlaAla dipeptide
Herein, we present the first rotational study of the AlaAla dipeptide, brought into the gas phase by laser ablation.
Phys. Chem. Chem. Phys., 2020,22, 13867-13871
https://doi.org/10.1039/D0CP01043J
Effect of counter-anions on the aggregation of Thioflavin-T
The extent of salt induced aggregation of Thioflavin-T is not only dependent on the ionic strength of the medium but also critically depends on the nature of the counter-anions involved.
Phys. Chem. Chem. Phys., 2021,23, 9948-9961
https://doi.org/10.1039/D1CP00193K
Interfacial electronic features in methyl-ammonium lead iodide and p-type oxide heterostructures: new insights for inverted perovskite solar cells
First-principles simulations unveil the interface electronic structures of MAPI/NiO and MAPI/CuGaO2 heterojunctions in inverted perovskite solar cells.
Phys. Chem. Chem. Phys., 2020,22, 28401-28413
https://doi.org/10.1039/D0CP05328G
Full triples contribution in coupled-cluster and equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields
Finite-field EOM-CCSDT: a highly accurate method for the theoretical prediction of excitation energies and electronic spectra in strong magnetic fields.
Phys. Chem. Chem. Phys., 2020,22, 23522-23529
https://doi.org/10.1039/D0CP04169F
Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone–borate derivatives
The RTP property of polymorphisms present the different emission derive from the same molecule embed in different intermolecular packings.
Phys. Chem. Chem. Phys., 2020,22, 21445-21452
https://doi.org/10.1039/D0CP02881A
Improving phase-transfer catalysis by enhancing non-covalent interactions
A theoretical study of the interactions established between an alkaloid quinine-derived PTC and different anions of interest was performed. Ion pairing competes with an intermolecular hydrogen bond between the PT counteranion and potential HB donors.
Phys. Chem. Chem. Phys., 2020,22, 21015-21021
https://doi.org/10.1039/D0CP02012E
Benchmarking a new segmented K-band chirped-pulse microwave spectrometer and its application to the conformationally rich amino alcohol isoleucinol
Isoleucinol, a potential precursor to the essential α-amino acid isoleucine, has been studied using microwave spectroscopy from 2–26 GHz, with the measurements between 18–26 GHz taking place on a newly designed spectrometer.
Phys. Chem. Chem. Phys., 2020,22, 17042-17051
https://doi.org/10.1039/D0CP01141J
The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems
The one-electron self-interaction error (SIE) is analysed for 74 Density Functional Theory (DFT) approximations in a series of novel one-electron model systems revealing new aspects of the SIE that should be considered in future DFT developments.
Phys. Chem. Chem. Phys., 2020,22, 15805-15830
https://doi.org/10.1039/D0CP01275K
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A molecular perspective on Tully models for nonadiabatic dynamics
We present a series of standardized molecular tests for nonadiabatic dynamics, reminiscent of the one-dimensional Tully models proposed in 1990.
Phys. Chem. Chem. Phys., 2020,22, 15183-15196
https://doi.org/10.1039/D0CP01353F
Statistical field theory of ion–molecular solutions
Schematic representation of the multipolar molecule surrounded by salt ions in a dielectric solvent medium.
Phys. Chem. Chem. Phys., 2020,22, 14756-14772
https://doi.org/10.1039/D0CP02432E
Strong stretching theory for pH-responsive polyelectrolyte brushes in large salt concentrations
In this paper, we develop a theory for describing the thermodynamics, configuration, and electrostatics of strongly-stretched, pH-responsive polyelectrolyte (PE) brushes in the presence of large salt concentrations.
Phys. Chem. Chem. Phys., 2020,22, 13536-13553
https://doi.org/10.1039/D0CP02099K
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The impact of reaction rate on the formation of flow-driven confined precipitate patterns
The evolution of different confined precipitation patterns is determined by the ratio of the chemical and hydrodynamic time scales.
Phys. Chem. Chem. Phys., 2020,22, 13390-13397
https://doi.org/10.1039/D0CP01036G
Wetting state transition of a liquid gallium drop at the nanoscale
Wetting state transition regulated by surface roughness has increasing importance for its wide applications.
Phys. Chem. Chem. Phys., 2020,22, 11809-11816
https://doi.org/10.1039/D0CP00985G
Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions
We present a quantum-chemical study of mixed CCI clusters, their structures, energetic stability, and nuclear quadrupole interactions.
Phys. Chem. Chem. Phys., 2020,22, 10845-10852
https://doi.org/10.1039/D0CP01068E
Direct imaging of direction-controlled molecular rotational wave packets created by a polarization-skewed double-pulse
High-resolution molecular movies of direction-controlled rotational wave packets are reported, providing insights into the creation process and detailed dynamics of wave packets.
Phys. Chem. Chem. Phys., 2020,22, 10853-10862
https://doi.org/10.1039/D0CP01084G
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The modifying effect of supramolecular gel fibres on the diffusion of paracetamol and ibuprofen sodium on the picosecond timescale
Quasi-elastic neutron spectroscopy reveals that model drug molecules diffuse faster in a supramolecular gel than in solution.
Phys. Chem. Chem. Phys., 2020,22, 10838-10844
https://doi.org/10.1039/D0CP01240H
Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces
Electroreduction of CO2 to CO was investigated using DFT and microkinetic modeling on strained Pd surfaces with adsorbate–adsorbate interactions included.
Phys. Chem. Chem. Phys., 2020,22, 9600-9606
https://doi.org/10.1039/D0CP01042A
Insulin-induced conformational transition of fluorescent copolymers: a perspective of self-assembly between protein and micellar solutions of smart copolymers
Synthesizing and understanding phase transition behavior of novel block copolymers is very crucial for fabricating next generation of smart materials with foreseeable applications.
Phys. Chem. Chem. Phys., 2020,22, 9573-9586
https://doi.org/10.1039/D0CP00645A
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Effect of the supramolecular interactions on the nanostructure of halloysite/biopolymer hybrids: a comprehensive study by SANS, fluorescence correlation spectroscopy and electric birefringence
Supramolecular interactions affect the nanostructure of composites based on halloysite nanotubes and differently charged biopolymers.
Phys. Chem. Chem. Phys., 2020,22, 8193-8202
https://doi.org/10.1039/D0CP01076F
Understanding molecular surface doping of large bandgap organic semiconductors and overcoming the contact/access resistance in organic field-effect transistors
Performance improvement of large bandgap organic semiconductor transistors by surface-doping through a trap filling process.
Phys. Chem. Chem. Phys., 2020,22, 7100-7109
https://doi.org/10.1039/D0CP00487A
Mechanistic study of hydrazine decomposition on Ir(111)
Theory–experiment evidence of continuous hydrogen generation upon N–N splitting and NH2 assisted dehydrogenation of N2H4 catalysed by metallic Ir(111) catalyst.
Phys. Chem. Chem. Phys., 2020,22, 3883-3896
https://doi.org/10.1039/C9CP06525C