Article
Chemistry, Physical
Rami Gherib, Scott N. Genin, Ilya G. Ryabinkin
Summary: This paper discusses two difficulties associated with the computations of thermal vibrational correlation functions, one being the lack of a well-behaved expression valid at both high temperature and T→0K limits, and the other being the multivaluedness of the vibrational correlation function. The author resolves the first difficulty by jointly considering the partition function and the propagator in the harmonic approximation, and proposes a phase tracking procedure to ensure continuity of the correlation function and recover the correct spectra. The findings are supported by simulating the UV-vis absorption spectra of pentacene at 4K and benzene at 298K, both showing good agreement with experimental results.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Tomislav Begusic, Enrico Tapavicza, Jiri Vanicek
Summary: This study explores the applicability of the single-Hessian thawed Gaussian approximation for simulating the vibrational resolved electronic spectra of anharmonic systems. The method is shown to be more robust and accurate than the traditional harmonic approximation, especially in cases where the harmonic approximation breaks down.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Sapana V. Shedge, Tim J. Zuehlsdorff, Ajay Khanna, Stacey Conley, Christine M. Isborn
Summary: This research focuses on simulating the linear and nonlinear spectra of chromophores in condensed phase systems, combining various methods to overcome challenges in capturing vibronic transitions and specific chromophore-environment interactions. Three approaches of different computational costs are presented for simulating linear spectra, with two analogous approaches for nonlinear spectra. Results include simulated absorption spectra and two-dimensional electronic spectra for the Nile red chromophore in different solvent environments.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Igor P. Yermolenko, Alexey E. Nazarov
Summary: Medium reorganization energy and free energy gap are key characteristics in determining the photoinduced charge transfer rate. In this study, a simple machine learning model is presented to predict these characteristics from steady-state fluorescence spectra. The results show that the model can predict these characteristics with small errors, and it has been tested for robustness.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Theo Cavignac, Stephane Jobic, Camille Latouche
Summary: In this study, a methodology based on constrained density functional theory and vibrational mode computations is presented to simulate and interpret the luminescence spectra of periodic solids. By combining electronic and vibrational contributions, an overall vibrationally resolved emission spectrum is accurately reproduced for Ti-doped BaZrO3, allowing for an unambiguous assignment of the observed luminescence to a Ti3+ + O- -> Ti4+ + O2- charge transfer.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Biochemistry & Molecular Biology
Shuxian Li, Yan Zhao, Yuechun Jiao, Jianming Zhao, Changyong Li, Suotang Jia
Summary: In this study, the vibrational features of 2-fluorobenzonitrile and 3-fluorobenzonitrile in their excited and cationic ground states were investigated using two-color resonance two photon ionization and mass analyzed threshold ionization spectroscopy. The stable structures and vibrational frequencies in different states were calculated using density functional theory, and the theoretical results were in good agreement with the experimental data. The findings of this research provide valuable insights into the physicochemical properties of fluorinated organic compounds.
Article
Chemistry, Physical
Nghia Nguyen Thi Minh, Carolin Koenig
Summary: The study introduces a hybrid anharmonic-harmonic scheme to accurately calculate vibrational profiles of fluorescent dyes with multiple vibrational degrees of freedom, showing improved efficiency compared to reduced-space VCI approaches. The research highlights the significant impact of anharmonic treatment on vibrational broadenings, particularly in intensity.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Dexian Sun, Wenjing Zhao, Qiyuan Dai, Feifei Qiu, Liang Ma, Guangjun Tian
Summary: In this study, the electron transport properties of molecular junctions with anharmonic vibrations described by double-well potentials were investigated. It was observed that the Franck-Condon blockade effect could be lifted in the case of symmetric double-well potentials, but restored by breaking the symmetry. Additionally, asymmetric double-well potentials could enable effective modulation of charge transport properties in the Franck-Condon blockade region by inducing population in excited vibrational levels with external fields such as infrared excitation.
Review
Chemistry, Physical
Tim J. Zuehlsdorff, Sapana V. Shedge, Shao-Yu Lu, Hanbo Hong, Vincent P. Aguirre, Liang Shi, Christine M. Isborn
Summary: Including both environmental and vibronic effects is crucial for accurate simulation of optical spectra. Two approaches are outlined in the study, one based on static snapshots of chromophore-environment configurations and the other on dynamic excitation energies for time-correlated snapshots. Both approaches show significant potential for advancing accurate optical spectroscopy simulations of complex condensed phase systems.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72
(2021)
Article
Chemistry, Multidisciplinary
Evgeniy S. Savenko, Victor V. Kostjukov
Summary: For the first time, vibronic coupling was taken into account in the analysis, and it was found that the calculated results are in good agreement with the experimental results. Both C102 molecule and its hydration complexes were analyzed, considering different attachment modes.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Evgeniy S. Savenko, Victor V. Kostjukov
Summary: For the first time, vibronic coupling was considered in the analysis of the excitation of coumarin C102. The study found that using the M05 functional, 6-31++G(d,p) basis set, and IEFPCM solvent model can accurately calculate the vibronic absorption spectrum, which matches well with experimental results. Significant differences were observed when calculating the transition energies using the models of vertical and vibronic transitions. The study also analyzed different hydration complexes of C102 with strongly bound water molecules.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Michael H. Palmer, Marcello Coreno, Monica de Simone, Cesare Grazioli, Nykola C. Jones, Soren Vronning Hoffmann, R. Alan Aitken
Summary: A new synchrotron-based photoionization spectrum of 6,6-dimethylfulvene reveals significant vibrational fine structure (VFS) that was successfully analyzed using Franck-Condon (FC) methods. The order of ionic states in the range of 7 to 19 eV was determined through symmetry adapted cluster configuration interaction and density functional methods, particularly employing the long-range corrected version of the Becke three-parameter hybrid functional (B3LYP) with the Coulomb-attenuating method (CAM-B3LYP). Both methods provide reliable theoretical values for calculated vertical and adiabatic ionization energies. The FC profile for the lowest ionization energy (IE1, X(2)A(2)) exhibits extensive VFS, while the second ionization energy (A(2)B(1)) shows truncated structure due to overlap with IE1.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Physics, Multidisciplinary
Xinxing Li, Xiuping Yin, Yue-Ling Bai, Malgorzata Biczysko
Summary: The rapid development of modern quantum mechanical theories and computational resources enables the characterization of molecular systems, including chromophores, with increasing size and complexity. Density functional theory (DFT) and time-dependent DFT (TD-DFT) are commonly used for efficient and accurate computations of molecular structure and properties. The simulation of electronic absorption or emission spectra with vibrational effects allows for a more realistic interpretation and prediction of optical properties, providing additional information not available from low-resolution experimental UV-vis spectra.
FRONTIERS IN PHYSICS
(2023)
Article
Chemistry, Physical
Ali Abou Taka, Shao-Yu Lu, Duncan Gowland, Tim J. Zuehlsdorff, Hector H. Corzo, Aurora Pribram-Jones, Liang Shi, Hrant P. Hratchian, Christine M. Isborn
Summary: The simulation of optical spectra is essential but traditional methods may lead to state mixings and inaccurate description. In this study, an alternative method using self-consistent field and maximum overlap model is proposed, which produces spectra more aligned with vertical gradient and molecular dynamics. The study warns against using excited-state adiabatic Hessian in simulation and showcases three alternatives.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Hanen Souissi, Tahani A. Alrebdi
Summary: In this study, the transition dipole moments of the 13 (1)sigma(+) states of the (SrK)(+) molecular ion were investigated using the ab initio method based on the pseudo-potential approach. The radiative lifetimes for all vibrational levels of A and C-1 sigma(+) were calculated using these transition dipole moment curves. The inclusion of bound-free emissions probabilities and the breakdown of the approximate evaluation revealed significant changes in the lifetimes of highly excited vibrational levels.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Multidisciplinary
Cui-Cui Yang, Jing Ye, Wei Quan Tian, Wei-Qi Li, Ling Yang
Summary: In this study, a method of changing the molecular structure by doping B and N in nanographene was designed to achieve strong NLO responses. This doping strategy provides a new approach for the design of carbon-based functional materials, and the NLO properties of these materials under external fields could inspire future experimental exploration.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Chang Zhou, Ling Yang, Yingjie Wu, Mingcheng Yang, Qiang He
Summary: Chemotactic colloidal motors have promising applications in the biomedical field, requiring submicrometer scale, strong chemotactic ability, and clear chemotactic mechanism.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Isabelle Weber, Chen-Wen Wang, Shang-Chen Huang, Chao-Yuan Zhu, Yuan-Pern Lee
Summary: Matrix isolation spectroscopy with para-hydrogen (p-H2) was used to study the electronic transitions of the 1-hydronaphthyl radical (1-C10H9) isolated in solid p-H2. The dispersed fluorescence and fluorescence excitation spectra were observed, and vibronic transitions were assigned through comparison with simulated spectra. The fluorescence spectrum complemented the infrared spectrum and provided additional vibrational mode information, while the excitation spectrum covered a wider spectral range. Comparison with spectra from different matrices helped evaluate the influence of p-H2 as a matrix host on the electronic transition of 1-C10H9 and discuss its potential contribution to diffuse interstellar bands.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Nanoscience & Nanotechnology
Yaoyuan Xu, Runze Zhang, Zhengxiang Zhong, Ling Yang
Summary: This research synthesized a novel material with excellent thermochromic properties, UV shielding performance, and infrared shielding ability through a simple and green method, showing promising potential in various applications.
ADVANCED COMPOSITES AND HYBRID MATERIALS
(2022)
Article
Chemistry, Physical
Wenjun Zhou, Xin Pan, Ming Hui Wai, Zhenjian Jia, Weixing Zhou, Ling Yang
Summary: This study investigates the mechanism of soot formation inhibition under electric field during fuel combustion. The computational simulations reveal that the electric field alters the dispersion and stacking of polycyclic aromatic hydrocarbon (PAH) clusters, inhibiting PAH nucleation. The electric field also inhibits dehydrogenation and C-C bond cracking of PAHs, leading to reduced growth of large graphite lamella. The experimental validation using scanning electron microscopy and temperature-programmed oxidation confirms the inhibitory effect of electric field on soot formation.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Xue-Lian Zheng, Jiu Chen, Qizheng Zheng, Cui-Cui Yang, Xin Zhou, Ling Yang, Wei Quan Tian
Summary: This study reveals the mechanism of enhanced NLO properties in CNTs filled with head-to-tail dipolar molecules, which is mainly attributed to the geometric deformation of the outer nanotube and charge transfer between the nanotube and dipolar molecules. The length of the molecular chain also affects the second-order NLO properties.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Review
Chemistry, Multidisciplinary
Chaoyuan Zhu
Summary: In this paper, damped harmonic oscillators that consider local-mode nuclear vibrations interacting with solvent molecules are developed into Franck-Condon factors. By scaling an unperturbed Hessian matrix and diagonalizing the perturbed Hessian matrix, the Huang-Rhys factors can be directly modified to reproduce solvent-enhanced absorption and fluorescence spectra of solute molecules.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2023)
Article
Nanoscience & Nanotechnology
Cui-Cui Yang, Xu Duan, Li Li, Xue-Lian Zheng, Jiu Chen, Wei Quan Tian, Wei-Qi Li, Ling Yang
Summary: In this study, boron nitride (BN) chains are used to modify the electronic structure of carbon nanomaterials for applications in second-order nonlinear-optical (NLO) and integrated electronic devices. The balance between electronic kinetic stability and second-order NLO properties is achieved through structural manipulation. These hybridized carbon-based molecules show strong second-order NLO responses in the visible and near-infrared regions, making them potential NLO materials for biological nonlinear optics applications. The use of BN to tune the electronic structure of carbon nanomaterials paves the way for fabricating nanoelectronic and nano-NLO devices.
ACS APPLIED NANO MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Xin Pan, Yajie Lu, Weixing Zhou, Wenyu Zhang, Ling Yang, Chaoyuan Zhu, Sheng-Hsien Lin
Summary: Since the proposal of the concept of aggregation-induced emission (AIE) in 2001, the exploration of AIE mechanism and the development of high-performance AIE materials have become the central focus of this field. Through extensive experiments, AIE mechanism has been well explained, such as restricted intramolecular motion (RIM) and J-aggregates. Tetraphenylethlene (TPE) molecules exhibit AIE effect due to the blocking of benzene ring rotor rotation and subsequent release of energy as radiation when stacked. This study investigates the AIE effect of TPE-an monomer and dimer through electronic structure calculations, spectrum simulation, and AIE mechanism calculations in different solvents. The results demonstrate that aggregation leads to enhanced fluorescence intensity by altering the molecular structure, thereby providing theoretical guidance for the design of AIE materials.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Jun Liu, Yingjie Wu, Yue Li, Ling Yang, Hao Wu, Qiang He
Summary: This study introduces a biomolecular motor-powered supramolecular colloidal motor that can move autonomously under light illumination and has the capability of biosynthesis. This active supramolecular architecture provides a promising platform for intelligent colloidal motors resembling the propulsive units in swimming bacteria.
Article
Energy & Fuels
Wenjun Zhou, Weixing Zhou, Ling Yang, Zhenjian Jia
Summary: In this study, the electric field was used to modify the pyrolysis rate of n-alkane fuels. The pyrolysis process and mechanism of three n-alkanes (n-pentane, n-heptane, and n-decane) under the electric field were investigated. It was found that the electric field strength had an impact on the pyrolysis rate, with weak electric fields promoting pyrolysis and strong electric fields inhibiting pyrolysis. The electric field also induced molecular polarization and deformation, resulting in lower energy barriers for carbon bond and hydrogen bond dissociation. The increased intermolecular distance and reduced interaction energy caused a decrease in collision frequency. The contribution of the electric field to both individual molecule decomposition and inhibition of molecular motion played a role in the overall pyrolysis of n-alkanes. This work provides theoretical support for promoting fuel utilization using electric energy.
Article
Energy & Fuels
Wenjun Zhou, Ji Yang Tan, Chuanwei Wu, Xudong Zhao, Weixing Zhou, Ling Yang, Zhenjian Jia
Summary: In this study, the combustion efficiency of aviation fuel in an electric field was explored using ReaxFF molecular dynamics and density functional theory calculations. The effects of electric fields of various directions and strengths on electrostatic potential, charge distribution, and molecular structure were analyzed. The reaction kinetics, species, and key reaction energies were studied under different electrostatic fields and temperatures. The analysis revealed changes in molecular charge density and structure, and predicted possible cracking sites. The decomposition rates of cyclohexane and chain alkanes exhibited opposite trends depending on the field strength and temperature, which were further analyzed by reaction pathways and product distribution. The presence of an electric field reduced the decomposition reaction barrier overall, but inhibited molecular motion and decreased molecular potential energy with increasing field strength. This comprehensive analysis provides insights into the effect of an external electric field on RP-1 mixture fuel pyrolysis and offers potential solutions for improving combustion efficiency.
Article
Chemistry, Physical
Yazhen Li, Chaoyuan Zhu, Fenglong Gu, Fengyi Liu
Summary: In this study, the photocyclization mechanism of donor-acceptor Stenhouse adducts (DASA) was revealed through calculations. It was found that the thermal-then-photo isomerization channel EEZ -EZZ -EZE is dominant, instead of the commonly accepted EEZ -EEE -EZE channel, and a competitive stepwise channel was proposed for the final ring-closure step. These findings redraw the mechanistic picture of the DASA reaction and provide critical physical insight into the interplay between thermal-and photo-induced processes in photochemical synthesis and reactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
He Wang, Tianhe Yang, Yuechun Li, Le Yu, Yibo Lei, Chaoyuan Zhu
Summary: Nonadiabatic molecular dynamics simulations have been performed to study the ultrafast photo-induced ring-opening and isomerization reactions of 2,2-diphenyl-2H-chromene (DPC) upon S1 excitation. The simulations reveal that the DPC-T and DPC-C conformers exhibit different efficiencies and rates of ring-opening, in agreement with experimental observations. This study provides valuable insights into the photorelaxation mechanisms of DPC and the development of photoresponsive materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jameel Ahmed Bhutto, Zhonglin He, Jawayria Najeeb, Sumaira Naeem, Eman A. Mahmoud, Hosam O. Elansary
Summary: Designing novel drugs using data-driven and virtual screening approaches, such as machine learning and data mining, is a popular research topic in the pharmaceutical industry. In this study, ML models were trained using data collected from academic research articles, and molecular descriptors were utilized. The best ML models were selected and optimized to identify potential compounds for aromatase inhibitors. These models accurately predicted the inhibition values of compounds in a database, and new compounds were designed based on the predictions. Overall, this study demonstrates the potential significance of data-driven and virtual screening approaches in pharmaceutical research.
Article
Chemistry, Physical
Raphael M. Tromer, Isaac M. Felix, Levi C. Felix, Leonardo D. Machado, Cristiano F. Woellner, Douglas S. Galvao
Summary: This study investigates the adsorption mechanisms of hydrogen atoms and molecules on 2D metallic porphyrins using DFT simulations. The results show that hydrogen atoms are chemisorbed while hydrogen molecules are physisorbed. Vanadium and chromium embedded porphyrins exhibit the highest maximum adsorption energies for hydrogen atoms, while scandium embedded porphyrins exhibit the highest maximum adsorption energy for hydrogen molecules. Furthermore, charge transfer is minimal for physisorption and significant for chemisorption. Uniaxial strain has minimal effects on the adsorption properties of 2D metallic porphyrins.
Article
Chemistry, Physical
Ankur Kanti Guha
Summary: This study examines the genuineness of a proposed quadruple bond in AeF(-) (Ae = Be-Ba) using electron localization function (ELF). The ELF analysis reveals the presence of a disynaptic Ae-F basin with electron integration much lower than expected for a quadruple bond. These bonds are classified as Charge-Shift bonds due to the excess kinetic energy in the bonding basins.
Article
Chemistry, Physical
X. F. Yang, Y. J. Dong, H. L. Yu, X. X. Tao, Y. S. Liu
Summary: This study investigates the spin-polarized transport properties of an iron-complex molecule sandwiched between two ferromagnetic zigzag-edged graphene nanoribbon electrodes. The results show the presence of single-spin switching effect, perfect spin filtering effect, and negative differential electrical and thermoelectric resistance in the molecular device. These findings suggest the potential applications of iron-complex molecular devices in the next-generation spin electric and thermoelectric devices.
Article
Chemistry, Physical
Zhengwei Yan, Tianchu Zhao, Qinghua Ren
Summary: In this study, the chemically accurate hybrid MP2:(PBE + D2) + Delta CCSD(T) method was used to investigate the transition states of alkenes reacting with the Al(2)O(7) Bronsted acid site in H-ferrierite (H-FER). The results showed that the MP2 + Delta CC intrinsic energy barriers were higher than the corresponding PBE + D2 intrinsic energy barriers, and the relative energies of the transition states decreased with the increase of the carbon number. For the reactant of propene, the conversion into 2-propoxide had a lower energy barrier compared to the conversion into 1-propoxide.
Article
Chemistry, Physical
Yutong Yao, Qihang Liang, Fawei Zheng, Menglei Li
Summary: In this study, first-principle calculations were used to investigate the structural, electronic, and superconducting properties of hydrogen-rich plutonium polyhydrides under high pressures. The results showed that these systems exhibited metallic behavior, with a low superconducting transition temperature. Additionally, it was found that the f electrons in plutonium had a detrimental effect on the superconductivity in these polyhydrides.
Article
Chemistry, Physical
Ryan Lambert, Arthur C. Reber, Turbasu Sengupta, Shiv N. Khanna
Summary: This study demonstrates how the placement of terminal ligands and the deposition of alkali atoms control the band gap energy and placement of band edges in phosphorene nanoribbons. The work function is significantly affected by the induced dipole of the terminal groups, and the band gap can be manipulated by adding alkali atoms on the surface.
Article
Chemistry, Physical
Daiya Nagai, Akimasa Fujihara
Summary: The effects of intermolecular interactions on the reactivity of hydrogen-bonded clusters of adenosine and tryptophan in the gas phase were investigated using water adsorption and ultraviolet photoexcitation. The results showed that water adsorption weakened the intermolecular interactions between adenosine and tryptophan in the clusters and inhibited the photoinduced glycosidic bond cleavage of adenosine.
Article
Chemistry, Physical
Xiaoping Han, Maamar Benkraouda, Zhiyuan Wang, Zongsheng Zhang, Noureddine Amrane
Summary: This study investigates the effects of Fe substitution and its complex with Sb vacancy on the magnetic properties and optoelectronic functionalities of antimonene. It is found that Fe substitution induces magnetism and promotes optical absorption, while further incorporation of VSb stabilizes Fe dopant and enhances both magnetism and photoabsorption. This work has implications in developing spintronic and optoelectronic applications.
Article
Chemistry, Physical
Yifei Zhang, Xi Wang, Na Liu, Faming Lu
Summary: Understanding the ultrafast electron transfer (ET) processes involving various vibronic excitation in biological systems is challenging. This study investigated the excitation dependence of the photo-induced ET dynamics by selecting mutants in flavodoxin with different ET lifetimes. The results showed that increasing excitation energies resulted in higher vibrational excitation in products for the ultrafast ET processes, but no dependence was found for slower ET due to complete vibrational relaxation.
Article
Chemistry, Physical
Xiang Ge, Jigang Zhao, Xiangqian Yuan, Haitao Shen, Shiyong Wu
Summary: This study investigated the catalytic splitting of 1,1,2-TCE and found that CsCl showed the best catalytic effect. Characterization results of CO2-TPD and NH3-TPD suggested that alkaline sites were beneficial for the selective generation of VDC.
Article
Chemistry, Physical
Theerapol Thurakitseree, Arunothai Rattanachata, Hideki Nakajima, Somruthai Phothiphiphit, Surasak Kuimalee, Pimpun Suknet
Summary: Thin film nitrogen-doped SWCNTs were synthesized using floating-catalyst chemical vapor deposition. The incorporation of low levels of nitrogen into the carbon network resulted in predominance of substitutional and pyridinic nitrogens, changing the electronic structure of the SWCNT film to n-type doping. X-ray absorption spectroscopy revealed the localized structures of carbon and nitrogen bonding environments. The formation of a p-n junction was observed from the I-V characteristic of the N-doped SWCNT heterojunction diode, indicating n-type behavior.
Article
Chemistry, Physical
Chaithanya Kondur, Kelly A. Stephani
Summary: This study investigates the complex dynamics involved in the recombination of atomic nitrogen to form molecular nitrogen and explores the impact of a third body on the recombination dynamics. The results show that the recombination probability is highest for collisions with low translational energies and low time lags. Additionally, a novel rate coefficient expression is developed to evaluate low temperature recombination rate coefficients at a lower computational cost.
Article
Chemistry, Physical
Bingyao Wang, Zhongneng Zhou, Qin Zhang, Bo Dong, Xiu-Wen Kang, Bei Ding
Summary: In this study, two well-separated excited-state vibrational bands were observed in ethanol for indole derivatives with CN substituted on the six-membered rings (4-7CNIs) using UV/Vis pumped IR detection. A population redistribution process between the L-1(a) and L-1(b) states was observed in 4-7CNIs with a time constant of about 20 ps, driven by excitation-induced solvation relaxation. Only a single peak corresponding to the L-1(b) state was detected in 3CNI where the CN is attached on the five-membered ring.
Article
Chemistry, Physical
Ruoqi Zhang, Delu Gao, Yixuan Li, Dunyou Wang
Summary: The adsorption of CO on transition metal clusters supported by divacancy graphene has been studied, revealing that the supported clusters exhibit stronger adsorption capacity for CO due to the orbital coupling and induced electrostatic interaction.
