Ganglong Cui

Ganglong Cui
Beijing Normal University | bnu · College of Chemistry

Ph. D

About

198
Publications
10,558
Reads
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4,348
Citations
Citations since 2017
115 Research Items
3692 Citations
20172018201920202021202220230200400600800
20172018201920202021202220230200400600800
20172018201920202021202220230200400600800
20172018201920202021202220230200400600800
Additional affiliations
April 2011 - present
Max Planck Institute for Coal Research
Position
  • Excited-State Dynamics
January 2010 - March 2011
Duke University
Position
  • QM/MM Development and Application
September 2004 - December 2009
Beijing Normal University
Position
  • Photodissociation Mechanism
Education
September 2007 - August 2009
Duke University
Field of study
  • Theoretical Chemistry
September 2004 - December 2009
Beijing Normal University
Field of study
  • Theoretical Chemistry
September 2000 - June 2004
Beijing Normal University
Field of study
  • Chemistry

Publications

Publications (198)
Article
Herein, we employed a developed LR-TDDFT-based nonadiabatic dynamics simulation method that explicitly takes into account the excitonic effects to investigate photoinduced excitation energy transfer dynamics of a double-walled CNT model with different excitation energies. The low E 11 excitation of the outer CNT that generates a locally excited (LE...
Article
Recently we developed a low-scaling Multi-Layer Energy-Based Fragment (MLEBF) method for accurate excited-state calculations and nonadiabatic dynamics simulations of nonbonded fragment systems. In this work, we extend MLEBF method to treat covalently bonded fragment ones. The main idea is cutting a target system into many fragments according to che...
Article
The catalytic transformation of N2 to NH3 by transition metal complexes is of great interest and importance but has remained a challenge to date. Despite the essential role of vanadium in biological N2 fixation, well-defined vanadium complexes that can catalyze the conversion of N2 to NH3 are scarce. In particular, a V(NxHy) intermediate derived fr...
Article
Photocyclization and photoisomerization of fulgides have been extensively studied experimentally and computationally due to their significant potential applications for example as photoswitches in memory devices. However, the reported excited-state decay mechanisms of fulgides do not include the effects of solvation explicitly to date. Herein, calc...
Article
Two‐coordinate donor‐metal‐acceptor type coinage metal complexes displaying efficient thermally activated delayed fluorescence (TADF) have been unveiled to be highly appealing candidates as emitters for organic light‐emitting diodes (OLEDs). Herein a series of green to yellow TADF gold(I) complexes with alkynyl ligands has been developed for the fi...
Article
Full-text available
Atmospheric ozone has long been a threat to human health, however, rational design of high-performance O 3 -decomposition catalysts remains challenging. Herein, we demonstrate the great potential of a series of isomorphous bimetallic MOFs denoted as PCN-250(Fe 2 M) (M = Co ²⁺ , Ni ²⁺ , Mn ²⁺ ) in catalytic O 3 decomposition. Particularly, PCN-250(F...
Article
The excited-state decay (ESD) and proton transfer (EPT) of p‑nitrophenylphenol (NO 2 -Bp-OH), especially in the triplet states, were not characterized with the high-level theoretical methods to date. Herein, the MS-CASPT2//CASSCF and...
Article
A dinuclear Pt(II) compound was reported to exhibit thermally activated delayed fluorescence (TADF); however, the luminescence mechanism remains elusive. To reveal relevant excited-state properties and luminescence mechanism of this Pt(II) compound, both density function theory (DFT) and time-dependent DFT (TD-DFT) calculations were carried out in...
Article
Herein, we investigated the luminescence mechanism of thermally activated delayed fluorescence (TADF) of blue-emitting methoxy-carbazole (Cz) substituted and boron dimesityl (BM)-based compounds (CzBM-1, -2, and -3) in cyclohexane using density functional theory (DFT), time-dependent DFT (TD-DFT) and DFT/multireference configuration interaction (DF...
Article
Photocatalytic conversion of CO2into value-added solar fuels is a promising solution for energy crisis and global warming. Recent experimental studies show that the Pd nanoparticle-supported TiO2surface has excellent photocatalytic performances for CO2transformation. However, the mechanism is still ambiguous. In this work, we have explored the deta...
Article
Arylene diimide compounds exhibit thermally activated delayed fluorescence (TADF), but its mechanism remains elusive. Herein we studied the TADF mechanism of a carbazole-substituted pyromellitic diimide derivative (CzPhPmDI) in poly(methyl methacrylate) (PMMA) film by using DFT, TD-DFT, and MS-CASPT2 methods within the QM/MM framework. We found tha...
Article
Two‐coordinate Carbene−Metal−Amide (CMA) complexes with thermally activated delayed fluorescence (TADF) have attracted much attention owing to their excellent luminescence properties and potential applications in organic light‐emitting devices. However, the luminescence mechanism remains unclear. Herein, we took one CMA Au(I) complex as an example...
Article
In this work, the combined electronic structure calculations (OM2/MRCI and MS-CASPT2//CASSCF) and Tully's fewest-switches surface hopping dynamics simulations (OM2/MRCI) have been conducted to investigate the photoinduced ring-opening, relaxation, and subsequent isomerization of spirooxazine. The OM2/MRCI and MS-CASPT2//CASSCF methods share very si...
Article
Herein, we have employed the QM(CASPT2//CASSCF)/MM method to explore the photophysical and photochemical mechanism of oxybenzone (OB) in methanol solution. Based on the optimized minima, conical intersections and crossing points, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state deca...
Article
Full-text available
The modulation of the properties of emission from multiple emission states in a single-component organic luminescent material is highly desirable in data anticounterfeiting, information storage, and bioapplications. Here, a single-component luminescent organic crystal of difluoroboron diphenyl β-diketonate with controllable multiple emission colors...
Article
Understanding the excited state dynamics of donor-acceptor (D-A) complexes is of fundamental importance both experimentally and theoretically. Herein, we have first explored the photoinduced dynamics of a recently synthesized paddle-wheel BODIPY-hexaoxatriphenylene (BODIPY is the abbreviation for BF 2 -chelated dipyrromethenes) conjugates D-A compl...
Article
Singlet fission (SF) as a multiexciton generation process could potentially offset thermalization losses and boost the efficiency of photovoltaic devices. However, the scope of SF-active materials still remains rather limited...
Article
Efficient spatial separation of photogenerated charge carriers across donor/acceptor interfaces has stimulated intense research efforts in photocatalysis fields ascribed to distinctive electronic structure properties of related constituents. Leveraging electronic structure...
Article
Photophysics and photochemistry are basic subjects in the study of light-matter interactions and are ubiquitous in diverse fields such as biology, energy, materials, and environment. A full understanding of mechanistic photophysics and photochemistry underpins many recent advances and applications. This contribution first provides a short discussio...
Article
Developing Type-I photosensitizers are considered as an efficient approach to overcome the deficiency of traditional photodynamic therapy (PDT) for hypoxic tumors. However, it remains a challenge to design photosensitizers for generating reactive oxygen species by the Type-I process. Herein, we report a series of α,β-linked BODIPY dimers and a trim...
Article
Heavy-atom-free boron dipyrromethene (BODIPY)-based photosensitizers generate ROS exclusively by the Type-I process upon near-infrared light illumination for tumor ablation. Abstract Developing Type-I photosensitizers is considered as an efficient approach to overcome the deficiency of traditional photodynamic therapy (PDT) for hypoxic tumors. How...
Article
Carbon nanomaterials play important roles in modern scientific research. Integrating different carbon-based building blocks into nano-hybrid architectures not only takes full advantage of each component, but also brings in novel interfacial properties. Herein, we have employed density functional theory (DFT) calculations to investigate the effects...
Article
Full-text available
Two-dimensional (2D) perovskites are emerging as promising candidates for diverse optoelectronic applications because of low cost and excellent stability. In this work, we explore the electronic structures and interfacial properties of (4Tm)2PbI4 with both the collinear and noncollinear DFT (PBE and HSE06) methods. The results evidently manifest th...
Article
Full-text available
Phytochrome proteins are light receptors that play a pivotal role in regulating the life cycles of plants and microorganisms. Intriguingly, while cyanobacterial phytochrome Cph1 and cyanobacteriochrome AnPixJ use the same phycocyanobilin (PCB) chromophore to absorb light, their excited-state behavior is very different. We employ multiscale calculat...
Article
Full-text available
QM/MM calculations reveal that hydrogen-bond networks interacting with the PCB chromophore governs the distinct excited-state relaxations of red-light photoreceptors Cph1 and AnPixJ. The present results contribute to decipher the natural evolution of both cyanobacteriochromes and phytochromes. Abstract Phytochrome proteins are light receptors that...
Article
Sulfur-substituted nucleobases are highly promising photosensitizers that are widely used in photodynamic therapy, and there are numerous studies exploring their unique photophysical behaviors. However, relevant photophysical investigations on selenium and tellurium substitutions are still rare. Herein, the high-level multistate complete-active-spa...
Article
Singlet fission (SF), the conversion of one high-energy singlet to two low-energy triplets, provides the potential to increase the efficiency of photovoltaic devices. In the SF chromophores with C2h symmetry, exemplified by polyenes, singlet-to-triplet conversion generally involves a low-lying 21Ag dark state, which serves as either a multiexciton...
Article
Here, we used collinear and noncollinear density functional theory (DFT) methods to explore the interfacial properties of two heterojunctions between a fullerene (C60 and C70) and the MAPbI3(110) surface. Methodologically, consideration of the spin-orbit interaction has been proven to be required to obtain accurate energy-level alignment and interf...
Article
Methyl salicylate (MS) as a subunit of larger salicylates found in commercial sunscreens has been shown to exhibit keto-enol tautomerization and dual fluorescence emission via excited-state intramolecular proton transfer (ESIPT) after the absorption of ultraviolet (UV) radiation. However, its excited-state relaxation mechanism is unclear. Herein, w...
Article
Full-text available
The excited-state properties and relaxation mechanisms after light irradiation of 6-selenoguanine (6SeG) in water and in DNA have been investigated using a quantum mechanics/molecular mechanics (QM/MM) approach with the multistate complete active space second-order perturbation theory (MS-CASPT2) method. In both environments, the S11(nSeπ5*) and S2...
Article
Full-text available
We have synthesized single crystals of a highly stable Cu-doped undeca-gold cluster protected by both triphenylphosphine (PPh3) and 2-pyridinethiol (-SPy) ligands, formulated as [Au11Cu1(PPh3)7(SPy)3]+. This cluster (Au11Cu1 NCs for short) has a metallic core of C3v Au@Au10 with the Cu atom capped on one of the nine triangular facets and it is trip...
Article
In this work, we explore the interfacial properties of the C60-Py@MAPbI3 heterojunction of the PbI-terminated MAPbI3(001) surface and pyridine-functionalized C60-Py fullerene derivative through both collinear and noncollinear density functional theory calculations with and without spin-orbit coupling (SOC) effects. C60-Py is bound to the MAPbI3 sur...
Article
In this work we employ electronic structure and non‐adiabatic dynamics methods to explore excited‐state properties of covalently bonded zinc phthalocyanine (ZnPc)‐fullerene (C60) dyads with 6‐6 [or 5‐6] bonding configuration in which ZnPc is bonded to two carbon atoms shared by the two hexagonal rings [or a pentagonal and a hexagonal ring] in C60....
Article
We report several novel thermometers resulting from the temperature-induced aggregation of difluoroboron β-diketonate chromophores. These thermometers exhibit a much wider temperature-dependent fluorescence emission from 445 to 592 nm along with the color change from blue to red in a dilute chloroform solution. Spectroscopy measurements and theoret...
Article
A series of star-shaped molecules T(OCAn)Ps (n = 2−6) based on porphyrin as a core and oligocarbazole as monodisperse arms has been investigated by steady-state spectroscopy, femtosecond transient absorption (TA) spectroscopy, and quantum chemical calculations. UV−visible absorption spectra and quantum chemical calculation reveal that there is conj...
Article
Interface orientation between zinc phthalocyanine (ZnPc) and fullerene (C60) affects their interfacial charge separation dynamics; however, the underlying physical origin is still elusive. In this work, we have employed time-dependent density functional theory (TDDFT) method to explore excited-state properties of ZnPc and C60 heterojunctions with b...
Article
Hybrid carbon materials are found to exhibit novel optoelectronic properties at their interfaces; but, related interfacial carrier dynamics is rarely explored theoretically. In this contribution we have employed density functional theory (DFT) and DFT-based nonadiabatic dynamics methods to explore photoinduced interfacial electron transfer processe...
Article
It has been generally accepted that the intersection of potential energy surfaces can facilitate nonadiabatic transitions and plays a crucial role in photochemistry. Although most of the previous studies have focused on the conical intersection of two electronic states, multistate intersections are common in polyatomic molecules and their key roles...
Article
Full-text available
Recently we have developed a multi-layer energy-based fragment (MLEBF) method to describe excited states of large systems in which photochemically active and inert regions are separately treated with multi-configurational and single-reference electronic structure method and their mutual polarization effects are naturally described within many-body...
Article
The photophysics of selenium-substituted nucleobases have attracted experimental attention because they could serve as potential photosensitizers in photodynamic therapy. Herein we present a comprehensive MS-CASPT2 study on spectroscopic and excited-state properties, and photophysics of 2-selenouracil (2SeU), 4-selenouracil (4SeU), and 2,4-selenour...
Article
Photoinduced ring-opening, decay, and isomerization of spirobenzopyran have been explored by the OM2/MRCI nonadiabatic dynamics simulations based on the Tully’s Fewest-Switches surface hopping scheme. The efficient S1 to S0 internal conversion as observed in experiments is attributed to the existence of two efficient excited-state decay pathways. T...
Article
Full-text available
Single crystals of a small bimetallic Ag3Cu2 nanocluster protected by six ligands of 2,4-dimethylbenzene thiol are synthesized by a one-pot procedure of wet chemistry. This Ag3Cu2 nanocluster bears a trigonal bipyramid metallic core with two copper atoms located on both sides of a triangular Ag3. Interestingly, the six Cu-Ag side edges of the trigo...
Article
We have employed the QM(CASPT2//CASSCF)/MM method to explore excited-state isomerization and decay mechanism of a single-bond-rotation locked Photoactive Yellow Protein (PYP) chromophore in wild-type and mutant proteins. The S1 state is a spectroscopically bright state in the Franck-Condon region. In this state, there exist two excited-state isomer...
Article
We report an organic crystal, i.e. 4,4′‐bis(N‐carbazolyl)‐1,1′‐biphenyl ( p CBP ), which exhibits time‐dependent afterglow color from blue to orange over 1 s. Both experimental and computational data agree that the color evolution results from well‐separated, long‐persistent thermally activated delayed fluorescence (TADF) and room‐temperature phosp...
Article
In einem organischen Einkomponenten-Molekularkristall wurde ein farbiges zeitabhängiges Nachleuchten beobachtet. Das Nachleuchten entsteht durch langanhaltende, thermisch aktivierte, verzögerte Fluoreszenz und Raumtemperatur-Phosphoreszenz mit unterschiedlichen, aber vergleichbaren Abklingraten. Abstract An organic crystal of 4,4′-bis(N-carbazolyl...
Article
In this work we have combined machine learning techniques with our recently developed multi-layer energy-based fragment method for studying excited states of large systems. The photochemically active and inert regions are separately treated with the complete active space self-consistent field method and the trained models. This method is demonstrat...
Article
Two-dimensional (2D) heterostructures of black phosphorus (BP)/bismuth vanadate (BVO) have attracted much attention due to their potential uses in photocatalytic water splitting. However, the interfacial photoinduced electron and hole transfer dynamics are not explored computationally. Herein we have used density functional theory (DFT) calculation...
Article
We developed a multi-layer energy-based fragment (MLEBF) method within the many-body energy expansion framework. It supplies accurate energies and gradients, and accurately reproduces excited-state topological structures. Moreover, MLEBF-based nonadiabatic dynamics...
Article
Methyl 2-cyano-3,3-diphenylacrylate (MCDPA) shares the same molecular skeleton with octocrylene that is one of the most common molecules used in commercially available sunscreens. However, its excited-state relaxation mechanism is unclear. Herein we have used the QM(CASPT2//CASSCF)/MM method to explore spectroscopic properties, geometric and electr...
Article
Photocatalytic ammonia production from air and water at ambient conditions is ideally suited for artificial nitrogen fixation. It has been the subject of several recent experimental studies with titanium dioxide and titania-based semiconductors as catalysts. The TiO2-mediated photocatalytic NH3 production from H2O and N2 is a very complex process t...
Article
Understanding of photoinduced interfacial carrier dynamics in organic-transition metal dichalcogenides heterostructures is very important for the enhancement of their potential photoelectronic conversion efficiencies. In this work we have used density functional theory (DFT) calculations and DFT-based fewest-switches surface-hopping dynamics simula...
Article
Chlorosilanes are versatile reagents in organic synthesis and material science. We herein report a mild pathway for the quantitative conversion of hydrosilanes to silyl chlorides under visible‐light irradiation using neutral eosin Y as a hydrogen atom transfer photocatalyst and dichloromethane as a chlorinating agent. Stepwise chlorination of di‐ a...
Article
Full-text available
The QM/MM method is employed to investigate the photophysical mechanism of two dinuclear copper iodide complexes with thermally activated delayed fluorescence (TADF). The S1-T1 energy differences (ΔE ST) in these two complexes are small enough so that repopulating the S1 state from T1 becomes energetically allowed. Both forward and reverse intersys...
Article
Eine milde und praktische Silanchlorierung wurde mit neutralem Eosin Y als direktem Wasserstoffatomtransfer-Photokatalysator und Dichlormethan als sowohl Lösungsmittel als auch Chlorierungsmittel erreicht. Die selektive, schrittweise Chlorierung von Di- und Trihydrosilanen wurde kontrolliert in einem Mikroschlauch-Durchflussreaktor erreicht. Abstr...
Article
The MS-CASPT2 method has been employed to optimize minimum-energy structures of 6-selenoguanine (6SeGua) and related two- and three-state intersection structures in and between the lowest five electronic states, i.e., S2(¹ππ*), S1(¹nπ*), T2(³nπ*), T1(³ππ*), and S0. In combination with MS-CASPT2 calculated linearly interpolated internal coordinate p...
Article
Herein we have employed OM2/MRCI-based full-dimensional nonadiabatic dynamics simulations to explore the photoisomerization and subsequent excited-state decay of a macrocyclic cyclobiazobenzene (CBA) molecule. Two S1/S0 conical intersection structures are found to be responsible for the excited-state decay. Related to these two conical intersection...
Article
Industrial-scale NH3 production mainly relies on the high-temperature, high-pressure Haber-Bosch process. Renewable energy-driven electrochemical N2 reduction offers an attractive alternative to sustainable, environmentally-benign ambient NH3 synthesis, but it requires active, stable materials to catalyze the N2 reduction reaction (NRR). Herein, ox...
Article
Mixed-dimensional hybrid heterostructures have attracted a lot of experimental attention because they can provide an ideal charge-separated interface for optoelectronic and photonic applications. In this contribution we have employed first-principles DFT calculations and nonadiabatic dynamics simulations to explore photoinduced interfacial electron...
Article
Due to the significant applications in bioimaging, sensing, optoelectronic etc., photoluminescent materials attract more and more attentions in recent years. The compound of 1,5-benzodiazepin-2-one and its derivatives have been used as fluorogenic probes for the detection of biothiols. However, their photochemical and photophysical properties are s...
Article
Industrial NH3 synthesis mainly relies on the carbon-emitting Haber–Bosch process operating under severe conditions. Electrocatalytic N2-to-NH3 fixation at ambient conditions is an attractive approach to reduce energy consumption and avoid direct carbon emission. In this communication, sulfur-doped graphene (S-G) is proposed as an efficient and sta...
Article
A comprehensive understanding of interfacial charge transfer dynamics is critical for improving the optoelectronic efficiency of organic-transition metal dichalcogenides heterostructures. In this work we have employed density functional theory (DFT) and developed nonadiabatic dynamics simulation approaches to study the photoinduced electron transfe...
Article
Thermally activated delayed fluorescence (TADF) phenomena have been found in many organometallic complexes; but, Au(III) complexes with TADF are rarely reported, possibly due to the existence of efficient nonradiative channels for luminescence states. Recent experiments identified two cyclometalated Au(III) aryl molecules with TADF; however, the un...
Article
The Haber–Bosch process for industrial-scale NH3 production suffers from high energy consume and serious CO2 emission. Electrochemical N2 reduction is an attractive carbon-neutral alternative for NH3 synthesis but severely challenged by N2 activation needing efficient electrocatalysts for the N2 reduction reaction (NRR) at ambient conditions. Here,...
Article
In this work we show that deep learning (DL) can be used for exploring complex and highly nonlinear multi-state potential energy surfaces of polyatomic molecules and related nonadiabatic dynamics. Our DL is based on deep neural networks (DNNs), which are used as accurate representations of the CASSCF ground- and excited-state potential energy surfa...
Article
Excited-state related properties of transition metal complexes have received much attention in recent years due to their potential applications in the field of energy, material and biology. To fully understand the underlying mechanism, we always need to resort to ultrafast time-resolved spectroscopies as well as reliable ab initio nonadiabatic dyna...
Article
5-Methylcytosine (5mC) is the predominant epigenetic modification of DNA. 5mC and its sequential oxidation product, 5-hydroxymethylcytosine (5hmC), are crucial epigenetic markers which have a profound impact on gene stability, expression and regulation. In the present work, ab initio electronic structure computations were performed to investigate t...
Article
A recent experimental study reported a visible-light-mediated aerobic oxidative coupling reaction of phenol with alkynes that produces hydroxyl-functionalized aryl ketones using inexpensive CuCl as catalyst under mild conditions. Here we apply the complete active space self-consistent field (CASSCF) method and multi-state secondorder perturbation (...
Article
Flavin molecules play an important role in light-driven biological activities. They have drawn significant interest for decades because of their rich photochemistry. In addition to the well explored FADH‾(anionic hydroquinone), which is supposed to be the only catalytic active state to repair DNA lesions, other four flavin molecules (i.e. FAD, FAD•...
Article
Herein we have employed B3LYP and TD-B3LYP methods with the QM/MM approach to study the thermally activated delayed fluorescence (TADF) phenomenon of two Cu(I) complexes bearing 5-(2-pyridyl)-tetrazolate (PyrTet) and phosphine (POP) ligands in gas phase, solution, and crystal. On the basis of spectroscopic properties, ground- and excited-state geom...
Article
Raising the light absorption of the photoactive layer in polymer solar cells (PSCs) without increasing the layer thickness is desired but challenging because of the low carrier mobility of organic materials. Herein, we used the coupled localized surface plasmon resonance of heterostructured Au-Cu2-xS nanocrystals (NCs) to improve the light-trapping...