Search Results - "Yunwen Tao"

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory by Kraka, Elfi, Zou, Wenli, Tao, Yunwen

“…Modern vibrational spectroscopy is more than just an analytical tool. Information about the electronic structure of a molecule, the strength of its bonds, and…”
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Machine learning of serum metabolic patterns encodes early-stage lung adenocarcinoma by Huang, Lin, Wang, Lin, Hu, Xiaomeng, Chen, Sen, Tao, Yunwen, Su, Haiyang, Yang, Jing, Xu, Wei, Vedarethinam, Vadanasundari, Wu, Shu, Liu, Bin, Wan, Xinze, Lou, Jiatao, Wang, Qian, Qian, Kun

“…Early cancer detection greatly increases the chances for successful treatment, but available diagnostics for some tumours, including lung adenocarcinoma (LA),…”
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Comment on “Exploring nature and predicting strength of hydrogen bonds: A correlation analysis between atoms‐in‐molecules descriptors, binding energies, and energy components of symmetry‐adapted perturbation theory” by Nanayakkara, Sadisha, Tao, Yunwen, Kraka, Elfi

“…We evaluate the correlation between binding energy (BE) and electron density ρ(r) at the bond critical point for 28 neutral hydrogen bonds, recently reported…”
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Capturing Individual Hydrogen Bond Strengths in Ices via Periodic Local Vibrational Mode Theory: Beyond the Lattice Energy Picture by Nanayakkara, Sadisha, Tao, Yunwen, Kraka, Elfi

“…Local stretching force constants derived from periodic local vibrational modes at the vdW-DF2 density functional level have been employed to quantify the…”
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Multi‐layer 3D Chirality and Double‐Helical Assembly in a Copper Nanocluster with a Triple‐Helical Cu15 Core by Dong, Guanglei, Pan, Zhonghua, Han, Baoliang, Tao, Yunwen, Chen, Xin, Luo, Geng‐Geng, Sun, Panpan, Sun, Cunfa, Sun, Di

“…Conceptually mimicking biomolecules’ ability to construct multiple‐helical aggregates with emergent properties and functions remains a long‐standing challenge…”
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Weak and strong π interactions between two monomers—assessed with local vibrational mode theory by Zou, Wenli, Freindorf, Marek, Oliveira, Vytor, Tao, Yunwen, Kraka, Elfi

“…We introduce in this work a unique parameter for the quantitative assessment of the intrinsic strength of the π interaction between two monomers forming a…”
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A Sodalite‐Type Silver Orthophosphate Cluster in a Globular Silver Nanocluster by Deng, Chenglong, Sun, Cunfa, Wang, Zhi, Tao, Yunwen, Chen, Yilin, Lin, Jinqing, Luo, Genggeng, Lin, Bizhou, Sun, Di, Zheng, Lansun

“…The synthesis and structure of a giant 102‐silver‐atom nanocluster (NC) 1 is presented. X‐ray structural analysis reveals that 1 features a multi‐shelled…”
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A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory by Verma, Niraj, Tao, Yunwen, Zou, Wenli, Chen, Xia, Chen, Xin, Freindorf, Marek, Kraka, Elfi

“…Over the past two decades, the vibrational Stark effect has become an important tool to measure and analyze the in situ electric field strength in various…”
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PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids by Tao, Yunwen, Zou, Wenli, Nanayakkara, Sadisha, Kraka, Elfi

“…Visualizing vibrational motions calculated with different ab initio packages requires dedicated post-processing tools. Here, we present a PyMOL plugin called…”
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Chelation-Assisted Selective Etching Construction of Hierarchical Polyoxometalate-Based Metal–Organic Framework by Zhang, Zhong, Tao, Yunwen, Tian, Hongrui, Yue, Qian, Liu, Shumei, Liu, Yiwei, Li, Xiaohui, Lu, Ying, Sun, Zhixia, Kraka, Elfi, Liu, Shuxia

“…A chelation-assisted selective etching (CASE) strategy is developed to construct a hierarchical polyoxometalate-based metal–organic framework (POM@MOF). The…”
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In Situ Assessment of Intrinsic Strength of X-I⋯OA-Type Halogen Bonds in Molecular Crystals with Periodic Local Vibrational Mode Theory by Tao, Yunwen, Qiu, Yue, Zou, Wenli, Nanayakkara, Sadisha, Yannacone, Seth, Kraka, Elfi

“…Periodic local vibrational modes were calculated with the rev-vdW-DF2 density functional to quantify the intrinsic strength of the X-I⋯OA-type halogen bonding…”
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Enhanced Gas Chromatography-Mass Spectrometry (GC-MS)-Based Analysis of Metformin and Guanylurea in Water Samples by Tao, Yunwen, Zhang, Baiyu, Zhao, Yuming, Zhu, Zhiwen, Chen, Bing

“…Metformin is widely used as one of the most effective first-line oral drugs for type 2 diabetes. It is difficult to be metabolized by the human body thus…”
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A revised formulation of the generalized subsystem vibrational analysis (GSVA) by Tao, Yunwen, Zou, Wenli, Nanayakkara, Sadisha, Freindorf, Marek, Kraka, Elfi

“…In this work, a simplified formulation of our recently developed generalized subsystem vibrational analysis (GSVA) for obtaining intrinsic fragmental…”
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SSnet: A Deep Learning Approach for Protein-Ligand Interaction Prediction by Verma, Niraj, Qu, Xingming, Trozzi, Francesco, Elsaied, Mohamed, Karki, Nischal, Tao, Yunwen, Zoltowski, Brian, Larson, Eric C, Kraka, Elfi

“…Computational prediction of Protein-Ligand Interaction (PLI) is an important step in the modern drug discovery pipeline as it mitigates the cost, time, and…”
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Exploring the Mechanism of Catalysis with the Unified Reaction Valley Approach (URVA)—A Review by Elfi Kraka, Wenli Zou, Yunwen Tao, Marek Freindorf

“…The unified reaction valley approach (URVA) differs from mainstream mechanistic studies, as it describes a chemical reaction via the reaction path and the…”
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Constructing spin‐adiabatic states for the modeling of spin‐crossing reactions. I. A shared‐orbital implementation by Tao, Yunwen, Pei, Zheng, Bellonzi, Nicole, Mao, Yuezhi, Zou, Zhu, Liang, Wanzhen, Yang, Zhibo, Shao, Yihan

“…In the modeling of spin‐crossing reactions, it has become popular to directly explore the spin‐adiabatic surfaces. Specifically, through constructing…”
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Correlation between molecular acidity (pKa) and vibrational spectroscopy by Verma, Niraj, Tao, Yunwen, Marcial, Bruna Luana, Kraka, Elfi

“…Molecular acidity is an important physicochemical property, which is often represented by the pK a value as the measure of acidity strength. However, the…”
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Thermally Triggered Isomerization in a Naphthalene‐Based Acylhydrazone with Solid‐State Optical Nonlinearity Response by Huang, Miaoling, Qiu, Rongxing, Pan, Zhonghua, Tian, Dan, Tao, Yunwen, Lin, Jinqing, Luo, Geng‐Geng

“…Under the assistance of the state‐of‐the‐art meta‐dynamics simulations, in this contribution, we report a push‐pull‐type acylhydrazone 4(Z)…”
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Local Vibrational Mode Analysis of π–Hole Interactions between Aryl Donors and Small Molecule Acceptors by Yannacone, Seth, Freindorf, Marek, Tao, Yunwen, Zou, Wenli, Kraka, Elfi

“…11 aryl–lone pair and three aryl–anion π –hole interactions are investigated, along with the argon–benzene dimer and water dimer as reference compounds,…”
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Equilibrium Geometries, Adiabatic Excitation Energies and Intrinsic C=C/C–H Bond Strengths of Ethylene in Lowest Singlet Excited States Described by TDDFT by Tao, Yunwen, Zhang, Linyao, Zou, Wenli, Kraka, Elfi

“…Seventeen singlet excited states of ethylene have been calculated via time-dependent density functional theory (TDDFT) with the CAM-B3LYP functional and the…”
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