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Defining a Chemical Space of π-Conjugated Hydrocarbons by Unit-Based Construction
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Systematic Nomenclature of Organic Chemistry
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BenzAI: A Program to Design Benzenoids with Defined Properties Using Constraint Programming
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The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: cata -Condensed Polybenzenoid Hydrocarbons
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QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization
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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
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Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
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Photoisomerization dynamics of stilbenes
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Infinitene: A Helically Twisted Figure-Eight [12]Circulene Topoisomer
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Generative Models as an Emerging Paradigm in the Chemical Sciences
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Excited-State (Anti)Aromaticity Explains Why Azulene Disobeys Kasha’s Rule
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Mix and Match Tuning of the Conformational and Multistate Redox Switching Properties of an Overcrowded Alkene
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Excited-State Aromatization Drives Nonequilibrium Planarization Dynamics
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Synthesis and Characterization of Dibenzo[a,f]pentalene: Harmonization of the Antiaromatic and Singlet Biradical Character
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Negatively Curved Warped Nanographene Self-Assembled on Metal Surfaces
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[6]Cyclo-para-phenylmethine: An Analog of Benzene Showing Global Aromaticity and Open-Shell Diradical Character
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Design and synthesis of the first triply twisted Möbius annulene
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Light-melt adhesive based on dynamic carbon frameworks in a columnar liquid-crystal phase
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Bottom-up synthesis of finite models of helical (n,m)-single-wall carbon nanotubes
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Diversity-oriented synthesis of nanographenes enabled by dearomative annulative π-extension
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COMPAS-2: a dataset of cata-condensed hetero-polycyclic aromatic systems
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Machine learning-aided generative molecular design
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Guided diffusion for inverse molecular design
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Synthesis of a Möbius carbon nanobelt
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Synthesis and chiral resolution of a triply twisted Möbius carbon nanobelt
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1,1,n,n-Tetramethyl[n](2,11)teropyrenophanes (n = 7–9): a series of armchair SWCNT segments
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Cycloparaphenylenes and related nanohoops
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Non-alternant non-benzenoid kekulenes: the birth of a new kekulene family
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A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space
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Redox-active tetraaryldibenzoquinodimethanes
inferredcites →https://doi.org/10.1039/d3sc00405hopenalex-snapshot
Rational design of anti-Kasha photoemission from a biazulene core embedded in an antiaromatic/aromatic hybrid
inferredcites →https://doi.org/10.1039/d4cp01027bopenalex-snapshot
COMPAS-3: a dataset of peri -condensed polybenzenoid hydrocarbons
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Anomalous Light Emission of Azulene
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Chiral intertwined spirals and magnetic transition dipole moments dictated by cylinder helicity
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ChemTS: an efficient python library for de novo molecular generation
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Automatic molecular design using evolutionary techniques
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Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation
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Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization
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Synthesis of a carbon nanobelt
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Inverse molecular design using machine learning: Generative models for matter engineering
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Molpher: a software framework for systematic chemical space exploration
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CReM: chemically reasonable mutations framework for structure generation
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EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation
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Recent Studies on the Aromaticity and Antiaromaticity of Planar Cyclooctatetraene
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Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models
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Fusing generative AI and ML-FFs for inverse design and high-fidelity dynamic simulation of fused-ring aromatic hydrocarbons
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