Intermolecular force ≈ Intermolecular force
View article: <i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
<i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals Open
CrystalExplorer is a native cross-platform program supported on Windows, MacOS and Linux with the primary function of visualization and investigation of molecular crystal structures, especially through the decorated Hirshfeld surface and i…
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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density Open
A new model for reference electron densities, really getting rid of interactions.
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<i>CrystalExplorer</i>model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems Open
The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted fr…
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Enhanced water permeability and tunable ion selectivity in subnanometer carbon nanotube porins Open
Go with the flow Enhanced water transport occurs in a number of narrow pore channels, such as biological aquaporins. Tunuguntla et al. thoroughly characterized molecular transport through narrow carbon nanotubes (CNTs) (see the Perspective…
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Single‐Junction Binary‐Blend Nonfullerene Polymer Solar Cells with 12.1% Efficiency Open
A new fluorinated nonfullerene acceptor, ITIC‐Th1, has been designed and synthesized by introducing fluorine (F) atoms onto the end‐capping group 1,1‐dicyanomethylene‐3‐indanone (IC). On the one hand, incorporation of F would improve intra…
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Intermolecular Electronic Coupling of Organic Units for Efficient Persistent Room‐Temperature Phosphorescence Open
Although persistent room‐temperature phosphorescence (RTP) emission has been observed for a few pure crystalline organic molecules, there is no consistent mechanism and no universal design strategy for organic persistent RTP (pRTP) materia…
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Computer Modeling of Halogen Bonds and Other σ-Hole Interactions Open
In the field of noncovalent interactions a new paradigm has recently become popular. It stems from the analysis of molecular electrostatic potentials and introduces a label, which has recently attracted enormous attention. The label is σ-h…
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Chiroptical Properties in Thin Films of π-Conjugated Systems Open
Chiral π-conjugated molecules provide new materials with outstanding features for current and perspective applications, especially in the field of optoelectronic devices. In thin films, processes such as charge conduction, light absorption…
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Computational Studies of Carboxylate-Assisted C–H Activation and Functionalization at Group 8–10 Transition Metal Centers Open
Computational studies on carboxylate-assisted C-H activation and functionalization at group 8-10 transition metal centers are reviewed. This Review is organized by metal and will cover work published from late 2009 until mid-2016. A brief …
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Recent developments in nickel-catalyzed intermolecular dicarbofunctionalization of alkenes Open
Nickel-catalyzed three-component alkene difunctionalization has rapidly emerged as a powerful tool for forging multiple C–C bonds in a single step.
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Visible-Light-Promoted C–S Cross-Coupling via Intermolecular Charge Transfer Open
Disclosed is a mild, scalable, visible-light-promoted cross-coupling reaction between thiols and aryl halides for the construction of C-S bonds in the absence of both transition metal and photoredox catalysts. The scope of aryl halides and…
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The <i>n</i>→π* Interaction Open
The carbonyl group holds a prominent position in chemistry and biology not only because it allows diverse transformations but also because it supports key intermolecular interactions, including hydrogen bonding. More recently, carbonyl gro…
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Design of Collective Motions from Synthetic Molecular Switches, Rotors, and Motors Open
Precise control over molecular movement is of fundamental and practical importance in physics, biology, and chemistry. At nanoscale, the peculiar functioning principles and the synthesis of individual molecular actuators and machines has b…
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Organic luminescent materials: The concentration on aggregates from aggregation‐induced emission Open
The research of organic luminescent materials in aggregate has drawn more and more attention for their wide applications. To adjust the luminescent properties for aggregates, a deep understanding of the corresponding internal mechanism is …
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Relation between single-molecule properties and phase behavior of intrinsically disordered proteins Open
Significance Some proteins can undergo phase separation in vivo to form membraneless organelles with distinct physiological functions. In many cases, the driving force is believed to be the intrinsically disordered domains that lack regula…
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Intermolecular radical carboamination of alkenes Open
The review provides an overview on the recent achievements in the emerging field of vicinal alkene carboamination using radical chemistry.
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Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications Open
Realistic modeling of biomolecular systems requires an accurate treatment of electrostatics, including electronic polarization. Due to recent advances in physical models, simulation algorithms, and computing hardware, biomolecular simulati…
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The Bending Mode of Water: A Powerful Probe for Hydrogen Bond Structure of Aqueous Systems Open
Insights into the microscopic structure and dynamics of the water's hydrogen-bonded network are crucial to understand the role of water in biology, atmospheric and geochemical processes, and chemical reactions in aqueous systems. Vibration…
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Achieving Highly Efficient Nonfullerene Organic Solar Cells with Improved Intermolecular Interaction and Open‐Circuit Voltage Open
A new acceptor–donor–acceptor‐structured nonfullerene acceptor ITCC (3,9‐bis(4‐(1,1‐dicyanomethylene)‐3‐methylene‐2‐oxo‐cyclopenta[ b ]thiophen)‐5,5,11,11‐tetrakis(4‐hexylphenyl)‐dithieno[2,3‐ d ′:2,3‐ d′ ]‐s‐indaceno[1,2‐ b :5,6‐ b′ ]‐dit…
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The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials Open
Charge transport in crystalline organic semiconductors is intrinsically limited by the presence of large thermal molecular motions, which are a direct consequence of the weak van der Waals intermolecular interactions. These lead to an orig…
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Catalytic intermolecular hydroaminations of unactivated olefins with secondary alkyl amines Open
Hydroamination gets a light push uphill Hydroamination of olefins is a broadly useful method for making carbon-nitrogen bonds. However, when both the amine and the olefin have multiple alkyl substituents, the reaction can become energetica…
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Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction Open
Vibrational spectroscopy is an essential tool in chemical analyses, biological assays, and studies of functional materials. Over the past decade, various coherent nonlinear vibrational spectroscopic techniques have been developed and enabl…
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Applications of Raman spectroscopy in cancer diagnosis Open
Novel approaches toward understanding the evolution of disease can lead to the discovery of biomarkers that will enable better management of disease progression and improve prognostic evaluation. Raman spectroscopy is a promising investiga…
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The Necessary Nitrogen Atom: A Versatile High-Impact Design Element for Multiparameter Optimization Open
There is a continued desire in biomedical research to reduce the number and duration of design cycles required to optimize lead compounds into high-quality chemical probes or safe and efficacious drug candidates. The insightful application…
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C–H functionalization reactions enabled by hydrogen atom transfer to carbon-centered radicals Open
Intramolecular and intermolecular HAT to C-centered radicals enables selective C–H functionalization of organic molecules.
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Organic Cocrystals: Beyond Electrical Conductivities and Field‐Effect Transistors (FETs) Open
Organic cocrystals based on noncovalent intermolecular interactions (weak interactions) have aroused interest owing to their unpredicted and versatile chemicophysical properties and their applications. In this Minireview, we highlight rece…
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Molecular mechanism of aggregation‐induced emission Open
Deep understanding of the inherent luminescence mechanism is essential for the development of aggregation‐induced emission (AIE) materials and applications. We first note that the intermolecular excitonic coupling is much weaker in strengt…
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Two new polymorphic structures of human full-length alpha-synuclein fibrils solved by cryo-electron microscopy Open
Intracellular inclusions rich in alpha-synuclein are a hallmark of several neuropathological diseases including Parkinson’s disease (PD). Previously, we reported the structure of alpha-synuclein fibrils (residues 1–121), composed of two pr…
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Design and application of volatilizable solid additives in non-fullerene organic solar cells Open
Most of the high-performance organic solar cells are fabricated with the assistance of high-boiling-point solvent additives to optimize their charge transport properties; this has adverse effects on the OSCs’ stability and reproducibility …
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New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions Open
Recent advances in parallel computing have pushed all-atom molecular dynamics simulations into an untested territory. This article reviews the applications of the NBFIX approach for testing and improving molecular dynamics force fields and…