Fujie Tang

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Verified

Fujie verified their affiliation via an institutional email.

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• Ph.D
• Professor (Associate) at Xiamen University

The dissociation of water on TiO2 surfaces, marked by the presence of TiOH groups, is pivotal for environmental and energy applications involving TiO2. Yet characterizing these surface groups has remained...

The study of structure–spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships. Here we introduce NMRNet, a deep learning framework using the SE(3) Transformer for atomic environment modeling,...

Water wires, quasi-one-dimensional chains composed of hydrogen-bonded (H-bonded) water molecules, play a fundamental role in numerous chemical, physical, and physiological processes. Yet direct experimental detection of water wires has been elusive so far. Based on advanced many-body theory that includes electron-hole interactions, we report that o...

Understanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties such as ionic conductivity, viscosity, and electrochemical stability. The highly complex structures and strong interactions in high-concentration electrolytes make accurate...

Water wires, quasi-one-dimensional chains composed of hydrogen-bonded (H-bonded) water molecules, play a fundamental role in numerous chemical, physical, and physiological processes. Yet direct experimental detection of water wires has been elusive so far. Based on advanced $ab$ $initio$ many-body theory that includes electron-hole interactions, we...

Solid–water interfaces are crucial to many physical and chemical processes and are extensively studied using surface-specific sum-frequency generation (SFG) spectroscopy. To establish clear correlations between specific spectral signatures and distinct interfacial water structures, theoretical calculations using molecular dynamics (MD) simulations...

The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships. Herein, we introduce NMRNet, a deep learning framework using the SE(3) Transformer for atomic environment modeli...

Solid-water interfaces are crucial to many physical and chemical processes and are extensively studied using surface-specific sum-frequency generation (SFG) spectroscopy. To establish clear correlations between specific spectral signatures and distinct interfacial water structures, theoretical calculations using molecular dynamics (MD) simulations...

Graphene, a transparent two‐dimensional conductive material, has brought extensive new perspectives and prospects to various aqueous technological systems, such as desalination membranes, chemical sensors, energy storage, and energy conversion devices. Yet, the molecular‐level details of graphene in contact with aqueous electrolytes, such as water...

Graphene, a transparent two‐dimensional conductive material, has brought extensive new perspectives and prospects to various aqueous technological systems, such as desalination membranes, chemical sensors, energy storage, and energy conversion devices. Yet, the molecular‐level details of graphene in contact with aqueous electrolytes, such as water...

X-ray absorption spectroscopy (XAS) is a powerful experimental tool to probe the local structure in materials with the core hole excitations. Here, the oxygen K-edge XAS spectra of the NaCl solution and pure water are computed by using a recently developed GW-Bethe-Salpeter equation approach, based on configurations modeled by path-integral molecul...

Water plays a crucial role in geological, biological, and technological processes. Nanoscale water confinement occurs in many of these settings, including sedimentary rocks, water channel proteins, and applications like desalination and water purification membranes. The structure and properties of water in nanoconfinement can differ significantly f...

X-ray absorption spectroscopy (XAS) is a powerful experimental tool to probe the local structure in materials with the core hole excitations. Here, the oxygen K-edge XAS spectra of the NaCl solution and pure water are computed by using a recently developed GW-BSE approach, based on configurations modeled by path-integral molecular dynamics with the...

Sum-frequency generation (SFG) spectroscopy provides a unique optical probe for interfacial molecules with interface-specificity and molecular specificity. SFG measurements can be further carried out at different polarization combinations, but the target of the polarization-dependent SFG is conventionally limited to investigating the molecular orie...

Significance In X-ray absorption spectroscopy, an electron–hole excitation probes the local atomic environment. The interpretation of the spectra requires challenging theoretical calculations, particularly in a system like liquid water, where quantum many-body effects and molecular disorder play an important role. Recent advances in theory and simu...

While nature provides a plethora of perovskite materials, only a few exhibit large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the nonpolar CaTiO_{3}(CTO) structure, limiting the scope of their applications. Based on the effective Hamiltonian model as well as first-principles calculations, we propose a g...

While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non-polar CaTiO$_3$(CTO)structure, limiting the scope of their applications. Based on effective Hamiltonian model as well as first-principles calculations, we propose a gene...

X-ray absorption spectroscopy (XAS) is a powerful experimental technique to probe the local order in materials with core electron excitations. Experimental interpretation requires supporting theoretical calculations. For water, these calculations are very demanding and, to date, could only be done with major approximations that limited the accuracy...

Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourt...

Photoelectron spectroscopy experiments in ionic solutions reveal important electronic structure information, in which the interaction between hydrated ions and water solvent can be inferred. Based on many-body perturbation theory with GW approximation, we theoretically compute the quasiparticle electronic structure of chloride anion solution, which...

Photoelectron spectroscopy experiments in ionic solutions reveal important electronic structure information, in which the interaction between hydrated ions and water solvent can be inferred. Based on many-body perturbation theory with GW approximation, we theoretically compute the quasiparticle electronic structure of chloride anion solution, which...

Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourt...

The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light and heavy water are modeled by path-integral molecular dynamics based on the advanced deep-learning technique. The neural network is trained on ab initio data obtained wit...

The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light and heavy water are modeled by path-integral molecular dynamics based on the advanced deep-learning technique. The neural network is trained on ab initio data obtained wit...

In recent years, the inverse design of artificial materials, in the format of thin-films and superlattices, has been an active sub-field in material science. From a joint effort from both experiment and theory, scientists are searching for new engineering methods or design rules so that the materials can be custom designed with desired functionalit...

From a glass of water to glaciers in Antarctica, water–air and ice–air interfaces are abundant on Earth. Molecular-level structure and dynamics at these interfaces are key for understanding many chemical/physical/atmospheric processes including the slipperiness of ice surfaces, the surface tension of water, and evaporation/sublimation of water. Sum...

We carry out x-ray absorption spectroscopy experiment at the oxygen K edge in croconic acid (C5H2O5) crystal as a prototype of ferroelectric organic molecular solid, whose electric polarization is generated by proton transfer. The experimental spectrum is well reproduced by the electron-hole excitation theory simulations from configuration generate...

We carry out X-ray absorption spectroscopy experiment at oxygen K-edge in croconic acid (C5H2O5) crystal as a prototype of ferroelectric organic molecular solid, whose electric polarization is generated by proton transfer. The experimental spectrum is well reproduced by the electron-hole excitation theory simulations from configuration generated by...

DOI:https://doi.org/10.1103/PhysRevLett.123.099602

Density functional theory-based molecular dynamics simulations are increasingly being used for simulating aqueous interfaces. Nonetheless, the choice of the appropriate density functional, critically affecting the outcome of the simulation, has remained arbitrary. Here, we assess the performance of various exchange-correlation (XC) functionals, bas...

The adsorption structure and orientation of acetonitrile on TiO2(110) have been investigated by temperature programmed desorption (TPD), high-resolution broad-band sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS) in combination with ab initio molecular dynamics (AIMD) simulation. Sub-monolayer, monolayer and multilayer states of ace...

In this chapter, I will discuss the work about the ice-air interface. I combined the phase-resolved sum-frequency generation measurements with molecular dynamics simulations to study the effect of temperature on the molecular arrangement of water on the basal face of ice. The topmost monolayer, interrogated through its non-hydrogen-bonded, free O–H...

In this chapter, I will discuss the work about the orientational distribution of the free O–H groups of interfacial water by using combined molecular dynamics (MD) simulations and sum-frequency generation (SFG) experiments. The average angle of the free O–H groups, relative to the surface normal, is found to be ~63°, substantially larger than previ...

The aqueous interface is of great importance for many disciplines: earth chemistry, biology, physical chemistry, atmosphere science. By combining the molecular dynamics simulation and sum-frequency generation (SFG) spectroscopy, I have systematically studied the structures and dynamics of the interfacial water, especially its vibrational spectrosco...

In this chapter, the main discussion is about the Air–Water interface. Free O–H groups of water are often found at the water-hydrophobic medium interface, for example, for water contact with hydrophobic protein molecules, or at the water–air interface. Free O–H groups are experimentally characterized in the O–H stretch region by ~3700 cm⁻¹ peak in...

In this chapter, I will discuss the study of the structure and dynamics of water-TiO2 interface. The interfacial structure of water in contact with TiO2 is the key to understand the mechanism of photocatalytic water dissociation as well as photoinduced superhydrophilicity. I investigate the interfacial molecular structure of water at the surface of...

In this chapter, I will first introduce the basic concepts of sum frequency generation spectroscopy and the way how to calculate the sum frequency generation spectroscopy from the classical molecular dynamic simulation and ab initio molecular dynamics simulation. Later, I will briefly discuss the slab model I used in the calculation. Further detail...

The orientational distribution of free O-H (O-D) groups at the H2O- (D2O-)air interface is investigated using combined molecular dynamics (MD) simulations and sum-frequency generation (SFG) experiments. The average angle of the free O-H groups, relative to the surface normal, is found to be ∼63°, substantially larger than previous estimates of 30°–...

Measurements of the friction coefficient of steel on ice over a large temperature range reveal very high friction at low temperatures (-100'C) and a steep decrease in the friction coefficient with increasing temperature. Very low friction is only found over the limited temperature range typical for ice skating. The strong decrease in the friction c...

Free O-H groups of water are often found at the water-hydrophobic medium interface, e.g. for water contact with hydrophobic protein residues, or at the water-air interface. In surface-specific vibrational spectroscopic studies using sum-frequency generation (SFG) spectroscopy, free O-H groups are experimentally well characterized in the O-H stretch...

Phase-resolved sum-frequency generation measurements combined with molecular dynamics simulations are employed to study the effect of temperature on the molecular arrangement of water on the basal face of ice. The topmost monolayer, interrogated through its nonhydrogen-bonded, free O-H stretch peak, exhibits a maximum in surface H-bond density arou...

We study the signatures of the OH stretch vibrations at the basal surface of ice using heterodyne-detected sum-frequency generation and molecular dynamics simulations. At 150 K, we observe 7 distinct modes in the sum-frequency response, five of which have an analogue in the bulk, and two pure surface-specific modes can be identified at higher frequ...

The interfacial structure of water in contact with TiO2 is the key to understand the mechanism of photocatalytic water dissociation as well as photoinduced superhydrophilicity. We investigate the interfacial molecular structure of water at the surface of anatase TiO2, using phase sensitive sum frequency generation spectroscopy together with spectra...

We present an overview of recent static and time-resolved vibrational spectroscopic studies of liquid water from ambient conditions to the supercooled state, as well as of crystalline and amorphous ice forms. The structure and dynamics of the complex hydrogen-bond network formed by water molecules in the bulk and interphases are discussed, as well...

The interfacial structure of room temperature ionic liquids (RTILs) controls many of the unique properties of RTILs, such as the high capacitance of RTILs and the efficiency of charge transport between RTILs and electrodes. RTILs have been experimentally shown to exhibit interfacial molecular layering structures over a 10 Å length scale. However, t...