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Charge Transport in DNA-Based Devices
Charge migration along DNA molecules has attracted scientific interest for over half a century. Reports on possible high rates of charge transfer...
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A computational study of two promising tweezers
A DFT study was carried out to explore the properties of two nonplanar π-conjugated systems that share dibenzo[a,e]-cyclooctatetraene (DBCOT) as a...
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Synthesis and structural characterization of nickel(II) coordination complexes with mixed-ligand systems: exploring π−π stacking and hydrogen bonding in supramolecular assemblies
Two coordination complexes [Ni(Hpydco) 2 (bpy)] (1) and [Ni(pydco)(phen)(H 2 O) 2 ]·4.5H 2 O 0.5CH 3 OH (2) have been synthesized using a mixed-ligand system...
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DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach
We address the problem of generating novel molecules with desired interaction properties as a multi-objective optimization problem. Interaction...
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Supramolecular Chemistry of Fullerenes
The globular shape of fullerenes characterizes their unique chemical and physical properties, which have led to the development of container...
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Overview of Crystalline Metal Oxide Catalysts
Crystalline metal oxide catalysts are classified into single atomic type, molecular discrete oxide cluster type, supported oxide cluster type,...
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Might molecular symmetry operations exist “partially”?
A new paradigm about molecular symmetry is proposed. We advance the idea that, beside the symmetry operations possessed “in full” by a molecule and...
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Efficient virtual high-content screening using a distance-aware transformer model
Molecular similarity search is an often-used method in drug discovery, especially in virtual screening studies. While simple one- or two-dimensional...
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MolPROP: Molecular Property prediction with multimodal language and graph fusion
AbstractPretrained deep learning models self-supervised on large datasets of language, image, and graph representations are often fine-tuned on...
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Preparation of Novel Materials Using SMMs
Magnetic hysteresis is considered a distinctive feature of bulk magnetic materials, where it arises from long-range ordering and irreversible...
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Other Photoactive Inorganic Supramolecular Systems: Self-Assembly and Intercomponent Processes
An overview of a range of topics in inorganic supramolecular photochemistry/photophysics is presented, which are complementary to other chapters in...
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Shadows’ hypercube, vector spaces, and non-linear optimization of QSPR procedures
The role of the shadows’ hypercube is presented first to define a classification of the vectors in a vector space defined over the rational field. Up...
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A coordination polymer of Na-Fe(III) with EDTA: synthesis, characterization, electrical conductivity, adsorption properties and Hirshfeld surface analysis
In this work, we report Na-Fe(III) coordination polymer, Na[Fe(C 10 H 12 N 2 O 8 )(H 2 O)]·2H 2 O ( 1 ), derived from Ethylenediaminetetraacetic acid (EDTA) and...
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Small molecule autoencoders: architecture engineering to optimize latent space utility and sustainability
Autoencoders are frequently used to embed molecules for training of downstream deep learning models. However, evaluation of the chemical information...
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Synthesis of covalent organic pillars as molecular nanotubes with precise length, diameter and chirality
The construction of nanotubes with well-defined structures, although synthetically challenging, offers the prospect of studying novel chemical...
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Ab Initio Modelling of Lanthanide-Based Molecular Magnets: Where to from Here?
Ab initio calculations have played an active role in the design and development of Lanthanide-based single-ion magnets (SIMs) for the last two...
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Geometry-complete diffusion for 3D molecule generation and optimization
Generative deep learning methods have recently been proposed for generating 3D molecules using equivariant graph neural networks (GNNs) within a...
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Basic Principles of Spectroscopy
Spectroscopy deals with the production, measurement, and interpretation of spectra arising from the interaction of electromagnetic radiation with...
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The rise of self-driving labs in chemical and materials sciences
Accelerating the discovery of new molecules and materials, as well as develo** green and sustainable ways to synthesize them, will help to address...
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On the Vector Model of Transformation of the Kinetic Energy Operator of Multiparticle Systems to the Description of Internal Motions
AbstractHigh-resolution spectroscopy of small molecules and radicals is associated with the interpretation of rotational-vibrational spectra, the...