Related papers: Automated structure discovery for Tip Enhanced Ram…
Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…
Mid-InfraRed spectroscopy is a promising label-free technique that can offer insights into morphological and pathological alterations in biological tissues at the molecular level. Owing to the development of the Fourier Transform InfraRed…
We present a new use of Answer Set Programming (ASP) to discover the molecular structure of chemical samples based on the relative abundance of elements and structural fragments, as measured in mass spectrometry. To constrain the…
The Raman scattering of light by molecular vibrations offers a powerful technique to 'fingerprint' molecules via their internal bonds and symmetries. Since Raman scattering is weak, methods to enhance, direct and harness it are highly…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
Surface enhanced Raman spectroscopy, is a technique of fundamental importance to analytical science and technology where the amplified Raman spectrum of analytes is used for chemical fingerprinting. Here, we showcase an engineered…
The long-range action of surface-enhanced Raman scattering (SERS) is probed via distance-dependent measurements of molecular Raman spectra. To this end, identical SERS substrates composed of irregular silver nanoisland arrays were covered…
IR spectroscopy has been widely used for chemical identification and quantitative analysis of reactions occurring in a specific time and space domains by measuring an average signal of the entire system1. Achieving IR measurements with…
Atomic force microscopy (AFM) is a key tool for characterising nanoscale structures, with functionalised tips now offering detailed images of the atomic structure. In parallel, AFM simulations using the particle probe model provide a…
Cross-modal retrieval is an important functionality in modern search engines, as it increases the user experience by allowing queries and retrieved objects to pertain to different modalities. In this paper, we focus on the image-sentence…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions…
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to determine unknown molecular structures…
Surface-enhanced Raman spectroscopy (SERS) is a sensitive label-free optical method that can provide fingerprint Raman spectra of biomolecules such as DNA, amino acids and proteins. While SERS of single DNA molecule has been recently…
As global trends are shifting towards data-driven industries, the demand for automated algorithms that can convert digital images of scanned documents into machine readable information is rapidly growing. Besides the opportunity of data…
Characterizing a monolayer of biological molecules has been a major challenge. We demonstrate nanophotonic wave-guide enhanced Raman spectroscopy (NWERS) of monolayers in the near-infrared region, enabling real-time measurements of the…
Creating plasmonic nanoparticles on a tapered optical fiber tip enables a remote SERS sensing probe, ideal for challenging sampling scenarios like biological tissue, specific cells, on-site environmental monitoring, and deep brain…
The diverse spectrum of material characteristics including band gap, mechanical moduli, color, phonon and electronic density of states, along with catalytic and surface properties are intricately intertwined with the atomic structure and…
Interpreting spectroscopy data is a critical bottleneck in automating chemical research and industrial characterization. Particularly within infrared (IR) spectroscopy, identifying compounds in complex, liquid-phase chemical mixtures…
We propose a novel method for ultra-sensitive infrared (IR) vibrational spectroscopy of molecules with nanoscale footprints by combining the tip enhancement of the scattering-type scanning near-field optical microscope (s-SNOM) and the…