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Themed collection Most popular 2018-2019 physical and theoretical chemistry articles

30 items
Open Access Perspective

Two-dimensional UV spectroscopy: a new insight into the structure and dynamics of biomolecules

Two-dimensional ultraviolet spectroscopy has the potential to deliver rich structural and dynamical information on biomolecules such as DNA and proteins.

Graphical abstract: Two-dimensional UV spectroscopy: a new insight into the structure and dynamics of biomolecules
Open Access Perspective

Towards a molecular understanding of cellulose dissolution in ionic liquids: anion/cation effect, synergistic mechanism and physicochemical aspects

This perspective summarizes mechanistic studies on cellulose dissolution in ionic liquids, highlighting the synergistic mechanism, physicochemical aspects and future research trends.

Graphical abstract: Towards a molecular understanding of cellulose dissolution in ionic liquids: anion/cation effect, synergistic mechanism and physicochemical aspects
Open Access Minireview

Polariton chemistry: controlling molecular dynamics with optical cavities

Strong coupling of molecules with confined electromagnetic fields provides novel strategies to control chemical reactivity and spectroscopy.

Graphical abstract: Polariton chemistry: controlling molecular dynamics with optical cavities
Open Access Edge Article

Why are photosynthetic reaction centres dimeric?

The dimerisation of photosynthetic reaction centres enhanced their efficiency by improving exciton transfer from an antenna.

Graphical abstract: Why are photosynthetic reaction centres dimeric?
Open Access Edge Article

A quantitative uncertainty metric controls error in neural network-driven chemical discovery

A predictive approach for driving down machine learning model errors is introduced and demonstrated across discovery for inorganic and organic chemistry.

Graphical abstract: A quantitative uncertainty metric controls error in neural network-driven chemical discovery
From the themed collection: 2019 Chemical Science HOT Article Collection
Open Access Edge Article

Extensive deep neural networks for transferring small scale learning to large scale systems

We present a physically-motivated topology of a deep neural network that can efficiently infer extensive parameters (such as energy, entropy, or number of particles) of arbitrarily large systems, doing so with Image ID:c8sc04578j-t1.gif scaling.

Graphical abstract: Extensive deep neural networks for transferring small scale learning to large scale systems
Open Access Edge Article

Dual-wavelength efficient two-photon photorelease of glycine by π-extended dipolar coumarins

Efficient photolabile protecting groups: how to achieve exceptional photo-triggered amino-acid delivery upon irradiation in the NIR.

Graphical abstract: Dual-wavelength efficient two-photon photorelease of glycine by π-extended dipolar coumarins
Open Access Edge Article

Choosing sides: unusual ultrafast charge transfer pathways in an asymmetric electron-accepting cyclophane that binds an electron donor

Photo-driven electron transfer is faster from an electron donor guest to the harder to reduce acceptor in an asymmetric cyclophane host.

Graphical abstract: Choosing sides: unusual ultrafast charge transfer pathways in an asymmetric electron-accepting cyclophane that binds an electron donor
Open Access Edge Article

Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization

We present the in-depth determination of the magnetic properties and electronic structure of the luminescent and volatile dysprosium-based single molecule magnet [Dy2(bpm)(fod)6] (Hfod = 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedione, bpm = 2,2-bipyrimidine).

Graphical abstract: Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization
Open Access Edge Article

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes

The density matrix renormalization group (DMRG) is a powerful method to treat static correlation.

Graphical abstract: Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
Open Access Edge Article

Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations

Translation between semantically equivalent but syntactically different line notations of molecular structures compresses meaningful information into a continuous molecular descriptor.

Graphical abstract: Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations
Open Access Edge Article

Single-molecule photoredox catalysis

Photocatalytic dehalogenation by a common dyestuff under aqueous conditions is driven by energy-additive absorption of two photons on the single-molecule level.

Graphical abstract: Single-molecule photoredox catalysis
Open Access Edge Article

A graph-convolutional neural network model for the prediction of chemical reactivity

We present a supervised learning approach to predict the products of organic reactions given their reactants, reagents, and solvent(s).

Graphical abstract: A graph-convolutional neural network model for the prediction of chemical reactivity
Open Access Edge Article

Photon-upconverting chiral liquid crystal: significantly amplified upconverted circularly polarized luminescence

By blending a chiral acceptor and a sensitizer into a nematic liquid crystal, a chiral nematic liquid crystal showing amplified upconverted circularly polarized luminescence could be obtained.

Graphical abstract: Photon-upconverting chiral liquid crystal: significantly amplified upconverted circularly polarized luminescence
Open Access Edge Article

Machine learning meets volcano plots: computational discovery of cross-coupling catalysts

The application of modern machine learning to challenges in atomistic simulation is gaining attraction.

Graphical abstract: Machine learning meets volcano plots: computational discovery of cross-coupling catalysts
Open Access Edge Article

Theory for polariton-assisted remote energy transfer

A comprehensive theory is presented to mechanistically elucidate the long-range energy transfer between molecules strongly coupled to electromagnetic fields.

Graphical abstract: Theory for polariton-assisted remote energy transfer
Open Access Edge Article

“Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models

Using a text-based representation of molecules, chemical reactions are predicted with a neural machine translation model borrowed from language processing.

Graphical abstract: “Found in Translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
Open Access Edge Article

Revitalizing the concept of bond order through delocalization measures in real space

Quantum mechanical bond orders are obtained from integration of the exchange–correlation density between topological atoms.

Graphical abstract: Revitalizing the concept of bond order through delocalization measures in real space
Open Access Edge Article

Large-scale comparison of machine learning methods for drug target prediction on ChEMBL

The to date largest comparative study of nine state-of-the-art drug target prediction methods finds that deep learning outperforms all other competitors. The results are based on a benchmark of 1300 assays and half a million compounds.

Graphical abstract: Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
Open Access Edge Article

Deciphering the working mechanism of aggregation-induced emission of tetraphenylethylene derivatives by ultrafast spectroscopy

Photocyclized intermediate formation and quasi C[double bond, length as m-dash]C twisting are the dominant processes behind the AIE.

Graphical abstract: Deciphering the working mechanism of aggregation-induced emission of tetraphenylethylene derivatives by ultrafast spectroscopy
Open Access Edge Article

The enhancement and suppression of immersion mode heterogeneous ice-nucleation by solutes

Heterogeneous nucleation of ice from supercooled liquid water by some atmospherically relevant nucleators is enhanced by ammonium salts and suppressed by alkali halides.

Graphical abstract: The enhancement and suppression of immersion mode heterogeneous ice-nucleation by solutes
Open Access Edge Article

Molecular mechanism of lytic polysaccharide monooxygenases

The lytic polysaccharide monooxygenases (LPMOs) are copper metalloenzymes that can enhance polysaccharide depolymerization through an oxidative mechanism and hence boost generation of biofuel from e.g. cellulose. By employing density functional theory in a combination of quantum mechanics and molecular mechanics (QM/MM), we report a complete description of the molecular mechanism of LPMOs.

Graphical abstract: Molecular mechanism of lytic polysaccharide monooxygenases
Open Access Edge Article

Observation of a new type of aggregation-induced emission in nanoclusters

A novel mechanism of aggregation-induced emission defined as the restriction of the ligand dissociation–aggregation process in the nanocluster range is proposed.

Graphical abstract: Observation of a new type of aggregation-induced emission in nanoclusters
Open Access Edge Article

Cation–π interactions in protein–ligand binding: theory and data-mining reveal different roles for lysine and arginine

The interactions of neutral aromatic ligands with cationic arginine, histidine and lysine amino acid residues have been studied with ab initio calculations, symmetry adapted perturbation theory (SAPT), and a systematic meta-analysis of X-ray structures.

Graphical abstract: Cation–π interactions in protein–ligand binding: theory and data-mining reveal different roles for lysine and arginine
Open Access Edge Article

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics

We construct a robust chemistry consisting of a nearsighted neural network potential, TensorMol-0.1, with screened long-range electrostatic and van der Waals physics. It is offered in an open-source Python package and achieves millihartree accuracy and a scalability to tens-of-thousands of atoms on ordinary laptops.

Graphical abstract: The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics
Open Access Edge Article

Machine learning for the structure–energy–property landscapes of molecular crystals

Polymorphism is common in molecular crystals, whose energy landscapes usually contain many structures with similar stability, but very different physical–chemical properties. Machine-learning techniques can accelerate the evaluation of energy and properties by side-stepping accurate but demanding electronic-structure calculations, and provide a data-driven classification of the most important molecular packing motifs.

Graphical abstract: Machine learning for the structure–energy–property landscapes of molecular crystals
Open Access Edge Article

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

Tinker-HP is massively parallel software dedicated to polarizable molecular dynamics.

Graphical abstract: Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
Open Access Edge Article

MoleculeNet: a benchmark for molecular machine learning

A large scale benchmark for molecular machine learning consisting of multiple public datasets, metrics, featurizations and learning algorithms.

Graphical abstract: MoleculeNet: a benchmark for molecular machine learning
Open Access Edge Article

One-dimensional diamondoid polyaniline-like nanothreads from compressed crystal aniline

One-dimensional diamondoid polyaniline-like nanothreads combine the outstanding mechanical properties of carbon nanotubes with the versatility of NH2 groups.

Graphical abstract: One-dimensional diamondoid polyaniline-like nanothreads from compressed crystal aniline
Open Access Edge Article

Small molecular organic nanocrystals resemble carbon nanodots in terms of their properties

We show that hydrothermal treatment of citric acid produces methylenesuccinic acid, which gives rise to hydrogen-bonded nano-assemblies with CND-like properties.

Graphical abstract: Small molecular organic nanocrystals resemble carbon nanodots in terms of their properties
30 items

About this collection

This specially curated collection pulls together some of the most popular articles from 2018 and 2019 in the field of physical and theoretical chemistry. The collection presents some outstanding contributions to the field, ranging from a study that asks why are photosynthetic reaction centres dimeric to a review of polariton chemistry, and as with all Chemical Science articles – they are all completely free to access and read. We hope you enjoy browsing through this collection.

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