Guangjun Tian
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View article: Simulating Vibrationally-Resolved X-ray Photoelectron Spectra of Flexible Molecules: Linear Alkanes C$_{n}$H$_{2n+2}$ ($n$=1-8)
Simulating Vibrationally-Resolved X-ray Photoelectron Spectra of Flexible Molecules: Linear Alkanes C$_{n}$H$_{2n+2}$ ($n$=1-8) Open
We integrated full core-hole density functional theory with Franck-Condon calculations, considering Duschinsky rotation, to simulate vibrationally-resolved C1s X-ray photoelectron spectra (XPS) of eight linear alkanes, from methane to octa…
View article: Temperature and Tautomeric Effects in High-Resolution Oxygen 1s X-ray Photoelectron Spectroscopy of Purines and Pyrimidines
Temperature and Tautomeric Effects in High-Resolution Oxygen 1s X-ray Photoelectron Spectroscopy of Purines and Pyrimidines Open
Purines and pyrimidines, crucial building blocks in biological systems, have attracted significant interest across molecular physics, biochemistry, pharmacology, and chemistry. Extensive spectroscopies have been employed for characterizati…
View article: Boosting Responses of Fluorescent Imaging Probes Toward Sulfur Dioxide Through Engineering Side Chain Length
Boosting Responses of Fluorescent Imaging Probes Toward Sulfur Dioxide Through Engineering Side Chain Length Open
View article: Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations. III. Rules for amine/imine N atoms in small N-heterocycles
Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations. III. Rules for amine/imine N atoms in small N-heterocycles Open
Vibronic coupling plays a crucial role in X-ray photoelectron spectra (XPS) of molecules. In a series of three papers, we present a comprehensive exploration of the N-heterocycles family, known for their diverse structures, to summarize th…
View article: First-principles studies on the structural, electronic, and optical properties of 2D transition metal dichalcogenide (TMDC) and Janus TMDCs heterobilayers
First-principles studies on the structural, electronic, and optical properties of 2D transition metal dichalcogenide (TMDC) and Janus TMDCs heterobilayers Open
Van der Waals heterobilayers formed by vertically stacked two-dimensional materials could be a viable candidate for optoelectronics. This study carried out first-principles calculations to study the geometrical, electronic and optical prop…
View article: Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations II: Indoles
Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations II: Indoles Open
The vibronic coupling effect in nitrogen 1s X-ray photoelectron spectra (XPS) was systematically studied for a family of 17 bicyclic indole molecules by combining Franck-Condon simulations (including the Duschinsky rotation effect) and den…
View article: Strongly enhanced infrared absorption of HfSe2 monolayer by lanthanide doping: A first-principles study
Strongly enhanced infrared absorption of HfSe2 monolayer by lanthanide doping: A first-principles study Open
Two-dimensional HfSe2 monolayer has great application potentials for photocatalysis and semiconductor devices. Using density functional theory calculations, we investigated the influence of lanthanide (LN) doping on the electronic, magneti…
View article: Finite element analysis on the near field properties of metallic cavities with atomic sharpness
Finite element analysis on the near field properties of metallic cavities with atomic sharpness Open
Using finite element calculations, we investigated the near field properties of two types of commonly used metal nanostructures (a tip-substrate model representing a scanning tunneling microscope type setup (TS) and a nanoparticle-on-mirro…
View article: A General Framework of Scanning Tunneling Microscopy Based on Bardeen’s Approximation for Isolated Molecules
A General Framework of Scanning Tunneling Microscopy Based on Bardeen’s Approximation for Isolated Molecules Open
Scanning tunneling microscopy (STM) is one of the most popular techniques for precise characterization. Yet, its current theoretical implementation is often based on the periodic boundary condition with the Tersoff-Hamann approximation, wh…
View article: Gastroprotective mechanism of modified lvdou gancao decoction on ethanol-induced gastric lesions in mice: Involvement of Nrf-2/HO-1/NF-κB signaling pathway
Gastroprotective mechanism of modified lvdou gancao decoction on ethanol-induced gastric lesions in mice: Involvement of Nrf-2/HO-1/NF-κB signaling pathway Open
Modified Lvdou Gancao decoction (MLG), a traditional Chinese medicine formula, has been put into clinical use to treat the diseases of the digestive system for a long run, showing great faculty in gastric protection and anti-inflammatory, …
View article: Optical Images of Molecular Vibronic Couplings from Tip-Enhanced Fluorescence Excitation Spectroscopy
Optical Images of Molecular Vibronic Couplings from Tip-Enhanced Fluorescence Excitation Spectroscopy Open
Tip-based photoemission spectroscopic techniques have now achieved subnanometer resolution that allows visualization of the chemical structure and even the ground-state vibrational modes of a single molecule. However, the ability to visual…
View article: Combined Experimental and Theoretical Study on Photoionization Cross Sections of Benzonitrile and o/m/p-Cyanotoluene
Combined Experimental and Theoretical Study on Photoionization Cross Sections of Benzonitrile and o/m/p-Cyanotoluene Open
Toluene is one of the most abundant aromatic compounds in the atmosphere of Titan, and CN group has been regarded as an indicator for observing aromatic compounds in interstellar medium due to the large dipole moments resulted from the CN …
View article: Combined Experimental and Theoretical Study on Photoionization Cross Sections of Benzonitrile and o/m/p-Cyanotoluene
Combined Experimental and Theoretical Study on Photoionization Cross Sections of Benzonitrile and o/m/p-Cyanotoluene Open
Toluene is one of the most abundant aromatic compounds in the atmosphere of Titan, and CN group has been regarded as an indicator for observing aromatic compounds in interstellar medium due to the large dipole moments resulted from the CN …
View article: CCDC 1982835: Experimental Crystal Structure Determination
CCDC 1982835: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1982833: Experimental Crystal Structure Determination
CCDC 1982833: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1982834: Experimental Crystal Structure Determination
CCDC 1982834: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1982832: Experimental Crystal Structure Determination
CCDC 1982832: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Probing intramolecular vibronic coupling through vibronic-state imaging
Probing intramolecular vibronic coupling through vibronic-state imaging Open
View article: Discrete wavelet transformation and genetic algorithm – back propagation neural network applied in monitoring woodworking tool wear conditions in the milling operation spindle power signals
Discrete wavelet transformation and genetic algorithm – back propagation neural network applied in monitoring woodworking tool wear conditions in the milling operation spindle power signals Open
Tool wear conditions monitoring is an important mechanical processing system that can improve the processing quality of wood plastic composite furniture and reduce industrial energy consumption. An appropriate signal, feature extraction me…
View article: Estimation for Runway Friction Coefficient Based on Multi-Sensor Information Fusion and Model Correlation
Estimation for Runway Friction Coefficient Based on Multi-Sensor Information Fusion and Model Correlation Open
Friction is a crucial factor affecting air accident occurrence on landing or taking off. Tire–runway friction directly contributes to aircraft stability on land. Therefore, an accurate friction estimation is a rising issue for all stakehol…
View article: CCDC 1984212: Experimental Crystal Structure Determination
CCDC 1984212: Experimental Crystal Structure Determination Open
View article: A Versatile Strategy for Surface Functionalization of Hydrophobic Nanoparticle by Boronic Acid Modified Polymerizable Diacetylene Derivatives
A Versatile Strategy for Surface Functionalization of Hydrophobic Nanoparticle by Boronic Acid Modified Polymerizable Diacetylene Derivatives Open
The flourishing advancements in nanotechnology significantly boost their application in biomedical fields. Whereas, inorganic nanomaterials are normally prepared and capped with hydrophobic ligands, which require essential surface modifica…
View article: Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones
Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones Open
We have examined several approaches relying on the Polarizable Embedding (PE) scheme to predict optical band shapes for two chalcone molecules in methanol solution. The PE-TDDFT and PERI-CC2 methods were combined with molecular dynamics si…
View article: Gauge invariant theory for super high resolution Raman images
Gauge invariant theory for super high resolution Raman images Open
The use of a highly localized plasmonic field has enabled us to achieve sub-nanometer resolution of Raman images for single molecules. The inhomogeneous spatial distribution of plasmonic field has become an important factor that controls t…
View article: Structural Design and Electrical Control of A New Rotary Joint Module
Structural Design and Electrical Control of A New Rotary Joint Module Open
A new type of rotary joint module is put forward based on the principle of ball screw and the characteristic of three-link mechanism.First, the three-dimensional model of the joint module is built by SolidWorks.Second, the mathematical mod…
View article: Reflectance Spectroscopy Model for Pollutant Estimation in Lubricant
Reflectance Spectroscopy Model for Pollutant Estimation in Lubricant Open
Principal Component Analysis combined with Correlation Coefficient is presented to choose dominant wavelengths of lubricants reflectance spectrum in the wide band of 220 nm ~ 780 nm, and the index regression model is established about oil …
View article: Rücktitelbild: Visualization of Vibrational Modes in Real Space by Tip‐Enhanced Non‐Resonant Raman Spectroscopy (Angew. Chem. 3/2016)
Rücktitelbild: Visualization of Vibrational Modes in Real Space by Tip‐Enhanced Non‐Resonant Raman Spectroscopy (Angew. Chem. 3/2016) Open
Spitzenverstärkte …… nichtresonante Raman-Spektroskopie nutzen Y. Luo et al. in ihrer Zuschrift auf S. 1053 ff. zur Abbildung molekularer Schwingungsbewegungen im Realraum. Die Methode wird am Beispiel von adsorbierten Wassermolekülen auf …
View article: Significant Contributions of the Albrecht’s <i>A</i> Term to Nonresonant Raman Scattering Processes
Significant Contributions of the Albrecht’s <i>A</i> Term to Nonresonant Raman Scattering Processes Open
The Raman intensity can be well described by the famous Albrecht's Raman theory that consists of A and B terms. It is well-known that the contribution from Albrecht's A term can be neglected without any loss of accuracy for far-off resonan…
View article: Communication: Significant contributions of Albrecht's $A$ term to non-resonant Raman scattering processes
Communication: Significant contributions of Albrecht's $A$ term to non-resonant Raman scattering processes Open
The Raman intensity can be well described by the famous Albrecht equation that consists of A and B terms. It is well known that the contribution from Albrecht's A term can be neglected without loss of accuracy for far off-resonant Raman sc…