刘亚军 - 北京师范大学

个人简介

Background Sep, 2012 - : Professor, College of Chemistry, Beijing Normal University, Beijing, China Sep, 2008 - Sep. 2012: Associate Professor, College of Chemistry, Beijing Normal University, Beijing, China Mar, 2006 - Sep, 2008: Researching Professor of "985" project, College of Chemistry, Beijing Normal University, Beijing, China Feb, 2005 - Mar,2006: Visiting researcher, Department of Theoretical Chemistry, Lund University, Lund, Sweden Sep, 2002 - Feb, 2005: Post-doctoral fellow, Department of Quantum Chemistry, Uppsala University, Uppsala, Sweden Mar, 2002 - Sep, 2002 : Lecturer, Department of Chemistry, Hebei Normal University, Shijiazhuang, Hebei, China Mar, 1999 - Mar, 2002 : Ph. D., Graduate School, Chinese Academy of Sciences, Beijing, China Jul, 1996 - Mar, 1999 : Lecturer, Department of Chemistry, Hebei Normal University, Shijiazhuang, Hebei, China Research Projects Theoretical study on the chemical origin of firefly bioluminescence, sponsored by NSFC (2007.1~2009.12) Quantum chemical study on chemiluminescence of dioxtanes, sponsored by NSFC(2009.1~2011.12) Theoretical study on the mechanistic photolysis of hydrocarbon halides, sponsored by SRF for ROCS, SEM Theoretical and experimental investigations on the assembly and regulation of novel photoconductive materials, sponsored by the Fundamental Research Funds for the Central Universities (2010.1~2012.12) The QM/MM computaional simulation on the mechanism of jellyfish bioluminescence, sponsored by NSFC (2011.1~2013.12) Chinese-French caiyuanpei project, sponsored by CSC of China and Egide of France (2010.7~2012.7) The computational simulation on the mechanism of bacterial bioluminescence, sponsored by NSFC (2013.1~2016.12) Theoretical study on bioluminescence, China National Funds for Distinguished Young Scientists, sponsored by NSFC (2014.1~2017.12) Quantum chemical study of mechanism for dinoflagellate bioluminescence, sponsored by NSFC (2017.1~2020.12) Theoretical and experimental studies of Ca2+-regulated photoprotein bioluminescence, sponsored by NSFC-RFBR (China-Russia) (2019.01-2020.12) Theoretical Study on the Mechanism of Energy Transfer in Photobacterium Phosphoreum Bioluminescence, sponsored by NSFC (2020.1~2023.12)

研究领域

1. Theoretical Investigation on Chemiluminescence of Peroxides: As Koo and Schuster stated in 1977 “In general, the exothermic decomposition of peroxides to generate directly electronically excited-state carbonyl compounds has formed the basis for nearly all of organic chemiluminescence”. The decomposition mechanism and pathway of these peroxides (for examples, the substitutes of dioxetane and dioxetanone) is difficult to be explored at a reliable theoretical level. Because the decomposition process includes biradical, charge-transfer (CT) and several nearly degenerated states, which is in need of multireference method for considering several states simultaneously with an active space available to the whole reaction process. 2. Theoretical Study of Bioluminescence: Many different organisms in nature, including bacteria, fungi, fireflies and fishes, are endowed with the ability to emit light. Bioluminescence is the production and emission of light by a living organism. Bioluminescence arises from the oxidation of an organic substrate called luciferin, catalyzed by an enzyme called luciferase. Different animals are of different luciferins, and the specific bioluminescences are also different. However, one common feature to all luciferins is that they must react with molecular oxygen, in order to produce light. Luciferases are oxygenases that utilize molecular oxygen to oxidize luciferins. This oxidation reaction creates a molecule in an electronically excited state. When the molecule returns to a lower electronic energy level it returns the energy in the form of a photon of visible light. The phenomenon of bioluminescence has been applied in the field of gene regulation and expression.

近期论文

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Ya-Jun Liu , M.-B. Huang, The asymmetric structure of the n -pentane radical cation: a theoretical study, Chem. Phys. Lett . 321, 89-94(2000). Ya-Jun Liu , M.-B. Huang, Hyperfine structure of some hydrocarbon radical cations: a B3LYP and MP2 study, J. Mol. Struct. (Theochem) 536,133-142 (2001). Ya-Jun Liu , M.-B. Huang, X. Zhou, S. Yu, The MRSDCI/CIS study of excited electronic states of the SF2 radical, Chem. Phys. Lett. 345,505-511 (2001). Ya-Jun Liu , Ping-Xian Kuang, Ming-Bao Huang, Theoretical Study of the Benzene Cation, Chemical Joural of Chinese University-Chinese 22, 657-659(2001). Ya-Jun Liu and Ming-Bao Huang, A theoretical study of low-lying singlet electronic states of the SF2 , Chem. Phys. Letters. 360,400-405 (2002). Ya-Jun Liu , Ming-Bao Huang, Xiao-Guo Zhou, Quan-Xin Li, and Shu-Qin. Yu, Theoretical investigation on the N + SF2 ---> NS+ reaction involving resonance-enhanced multiphoton ionization process, J. Chem. Phys. 117, 6519-6523(2002). Ya-Jun Liu, Ming-Bao Huang, Shi-Jun Zheng, Theoretical Study of the Butene and Butane Radical Cations: Molecular and Hyperfine Structures, Acta Chimica Sinica 60, 267-271(2002). Ya-Jun Liu, P. Persson, H. O. Karlsson, S. Lunell, M. Kadi, D. Karlsson, and J. Davidsson, Photodissociation of bromobenzene, dibromobenzene, and 1,3,5-tribromobenzene, J. Chem. Phys. 120, 6502-6509(2004). (was selected for the April 2004 issue of Virtual Journal of Ultrafast Science) Ya-Jun Liu, P. Persson, and S. Lunell, Theoretical study of the fast photodissociation channels of the monohalobenzenes, J. Phys Chem. A 108, 2339-2345(2004). Ya-Jun Liu, P. Persson, and S. Lunell, Theoretical study of the photodissociation of low lying excited states of hydrogen peroxide, Mol. Phys. 102, 2575 -2584 (2004) Ya-Jun Liu, P. Persson, and S. Lunell, Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene, J. Chem. Phys. 121, 11000-11006(2004). Ya-Jun Liu and S. Lunell, Multireference calculations of the fluorescence, phosphorescence and photodissociation of p -chlorotoluene, Phys. Chem. Chem. Phys. 7, 3938 - 3942 (2005). Ya-Jun Liu, A. Lund, P. Persson, and S. Lunell, Density functional theory study of NO adsorbed in A-zeolite, J. Phys Chem. B 109,7948-7951(2005). Ya-Jun Liu , Ajitha Devarajan , Jesper Wisborg-Krogh, Alexander N. Tarnovsky and Roland Lindh , Spin-orbit ab initio investigation on the photolysis of bromoiodomethane , ChemPhyschem 7 ， 955-963(2006). Hong-Yan Xiao, Ya-Jun Liu*, Wei-Hai Fang*, Density functional theory investigation of the photodissociation channels of acetophenone, Journal of Molecular Structure: THEOCHEM 802 (1-3) 99–103 (2007). Jun Cao, Ya-Jun Liu* , Wei-Hai Fang*, Multireference Calculation of the Photodissociation of Benzyl Chloride ， Chinese Journal of chemistry, 25, 145-148 (2007). Ya-Jun Liu , Luca De Vico, Roland Lindh, and Wei-Hai Fang, Spin–Orbit Ab Initio Investigation of the Ultraviolet Photolysis of Diiodomethane, ChemPhyschem 8, 890-898 (2007). Hong-Yan Xiao, Ya-Jun Liu* , Jian-Guo Yu, Wei-Hai Fang ， Spin-orbit ab initi12investigation of the photodissociation of CH 2 Cl 2, Chem. Phys. Lett. 436 ， 75-79 (2007) . Ya-Jun Liu, Wei-Hai Fang, Ab initio investigation on the structures and spectra of the firefly luciferin, Science in China (B) ,50, 725-730 (2007). Luca De Vico*, Ya-Jun Liu* , Jesper Wisborg Krogh, and Roland Lindh, The chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered, J. Phys Chem. A 111, 8013-8019 (2007). Hong-Yan Xiao, Jun Cao, Ya-Jun Liu*, Wei-Hai Fang*, Hiroto Tachikawa, and Masaru Shiotani*, Structures and Cis-to-Trans Photoisomerization of Hexafluoro-1,3-butadiene Radical Cation: Electron Spin Resonance ( ESR ) and Computational Studies , J. Phys Chem. A 111, 5192-5200 (2007) . Mengtao Sun*, Yong Ding, Ganglong Cui, Ya-Jun Liu* , S1 and S2 Excited States of Gas-phase Schiff-base Retinal Chromophore s: a Time-Dependent Density Functional Theoretical Investigation, J. Phys Chem. A 111 ， 2946-2950 (2007) . Ya-Jun Liu , Fei-Xue Gao, Jun-Lin Yang, Progress of Chinese Theoretical Chemistry in 2006, Acta Phys. - Chim. Sin. 23, 790-794 (2007). Yan-Cong Tian, Ya-Jun Liu* and Wei-Hai Fang*, Theoretical investigation on o -, m -, and p -chlorotoluene photodissociations at 193 and 266 nm , J. Chem. Phys. 127 , 044309(1-8) (2007). Hong-Yan Xiao, Ya-Jun Liu,* and Wei-Hai Fang*, Multireference Theoretical Investigation on Selectivity of the Bond Fissions in Photodissociation of Acetyl Cyanide, J. Chem. Phys. 127 , 244313 (1-7) (2007). (has been selected for the January 2008 issue of Virtual Journal of Ultrafast Science) Ya-Jun Liu*, Luca De Vico*, Roland Lindh , Ab initio investigation on the chemical origin of the firefly bioluminescence , J. Photoch Photobio A 194, 261–267 (2008). Ya-Jun Liu*, Yan-Cong Tian, and Wei-Hai Fang* , Spin-orbit Ab Initio Investigation of the Photolysis of o -, m -, and p -bromotoluene, J. Chem. Phys. 128, 064307(1-8) (2008). Ya-Jun Liu*, Hong- Yan Xiao, Men-Tao Sun and Wei-Hai Fang , Spin-Orbit Ab Initio Investigation of the Photodissociation of Dibromomethane in the Gas and Solution Phases, J. Comput. Chem. 29, 2513–2519 (2008). Ya-Jun Liu* and Wei-Hai Fang*,Chapter 1 Multi-Reference and Spin–Orbit Calculations on Photodissociations of Hydrocarbon Halides, Adv. Quant. Chem., 56, 1-29 (2009). Feng-Yi Liu, Ya-Jun Liu*, Luca De Vico, Roland Lindh*, A Theoretical Study of the Chemiluminescent Decomposition of Dioxetanone, J. Am. Chem. Soc. 131, 6181–6188 (2009). Shu-Feng Chen, Feng-Yi Liu, Ya-Jun Liu*, An ab initio investigation of the mechanisms of photodissociation in bromobenzene and iodobenzene，J. Chem. Phys. 131, 124304 (1-7) (2009) Fengyi Liu*, Yajun Liu*, Luca De Vico, Roland Lindh, A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation, Chem. Phys. Lett. 484, 69-75 (2009 ). Qiu Fang, Ya-Jun Liu*, Wavelength-Dependent Photodissociation of Benzoic Acid Monomer in alpha C―O Fission, J. Phys Chem. A 114, 680-684 (2010). Ya-Jun Liu*, Yan-Cong Tian, and Wei-Hai Fang, Spin-orbit ab initio investigation of the photolysis of o-, m-, and p-iodotoluene, J. Chem. Phys. 132, 014306 (1-11) (2010). Isabelle Navizet, Ya-Jun Liu*, Nicolas Ferré, Hong-Yan Xiao, Wei-Hai Fang*, and Roland Lindh*, Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method, J. Am. Chem. Soc. 132, 706–712 (2010). Shu-Feng Chen, Ya-Jun Liu*, Feng-Yi Liu, Luca De Vico, Roland Lindh, Multireference calculations on the chemical origin and mechanism of firefly bioluminescence, Luminescence 25, 89-90 (2010). Yan-Hua Li, Ya-Jun Liu*, Theoretical studies on photochemistry of hydrogen peroxide, Journal of Molecular Science 26, 297-302 (2010). Su-Li Dong, Ya-Jun Liu*, Theoretical Investigation on Hyperfine Structures of Perfluoropolyether Radicals, CHEM. RES. CHINESE UNIVERSITIES 27, 117-122 (2011) Shu-Feng Chen, Ya-Jun Liu*, Isabelle Navizet, Nicolas Ferre, Wei-Hai Fang,* and Roland Lindh* , Systematic Theoretical Investigation on the Light Emitter of Firefly, J. Chem. Theory Comput . 7, 798–803 (2011). Wen-Zuo Li, Shu-Feng Chen, and Ya-Jun Liu*, Relativistic multireference calculation of photodissociation of o-, m-, and p-bromofluorobenzene, J. Chem. Phys. 134, 114303 (1-8) (2011) Shu-Feng Chen, Ling Yue, Ya-Jun Liu* and Roland Lindh, Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence, Int. J. Quant. Chem . 111， 3371-3377 (2011) Ya-Jun Liu,* Daniel Roca-Sanjuán and Roland Lindh, Computational Photochemistry and Photophysics: the state of the art, Photochemistry , 40, 42-72 (2012) (book chapter) Ya-Jun Liu*， Computational photochemistry, Progress in Chemistry, 24, 950-956 (2012) (review) Xue-Fen Gao, Cheng-Xing Cui, Ya-Jun Liu* ， Trapping intermediates and comparing relative reactivities: a DFT M06-2X study on Diels–Alder cycloadditions of butadiene to C60 and C70， J. Phys. Org. Chem. 25, 850–855 (2012). Ling Yue, Ya-Jun Liu* and Wei-Hai Fang* , Mechanistic Insight into the Chemiluminescent Decomposition of Firefly Dioxetanone, J. Am. Chem. Soc. 134, 11632–11639 (2012). Shu-Feng Chen, Isabelle Navizet, Daniel Roca-Sanjuán, Roland Lindh, Ya-Jun Liu* , and Nicolas Ferré* , Chemiluminescence of coelenterazine and fluorescence of coelenteramide: a systematic theoretical study , J. Chem. Theory Comput . 8, 2796–2807 (2012). Ling Yue, Daniel Roca-Sanjua?n, Roland Lindh, Nicolas Ferre and Ya-Jun Liu* , Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone? J. Chem. Theory Comput. 8 , 4359-4363 (2012) Ling Yue and Ya-Jun Liu*, Mechanism of AMPPD Chemiluminescence in a Different Voice, J. Chem. Theory Comput. 9 , 2300-2312(2013) Shu-Feng Chen, Nicolas Ferré and Ya-Jun Liu*, QM/MM Study on the Light Emitters of Aequorin Chemiluminescence, Bioluminescence, and Fluorescence: A General Understanding of the Bioluminescence of Several Marine Organisms, Chem. Eur. J. 19, 8466-8472 (2013) Yuan-Yuan Cheng, Jia Zhu*, Ya-Jun Liu*, Theoretical tuning of the firefly bioluminescence spectra by the modification of oxyluciferin, Chem. Phys. Lett. 591, 156-160 (2014) Ignacio Fdez Galván*, Hong-Yan Xiao, Isabelle Navizetc, Ya-Jun Liu*, and Roland Lindh, S0 → S3 transition in recombination products of photodissociated dihalomethanes, Mol . Phys . 112 , 575-582 (2014).. Shufeng Chen, Isabelle Navizet, Roland Lindh, Yajun Liu* , and Nicolas Ferre*, Hybrid QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter. J. Phys. Chem. B 118, 2896-2903 (2014) . Cong Hou, Ya-Jun Liu,* Nicolas Ferré, and Wei-Hai Fang*, Understanding bacterial bioluminescence: A theoretical study of the entire process, from reduced flavin to light emission, Chem. Eur. J. 20 , 7979-7986 (2014) Cheng-Xing Cui, Ya-Jun Liu*, A thorough understanding of the Diels–Alder reaction of 1,3-butadiene and ethylene, J. Phys. Org. Chem. 27, 652–660 (2014). Oleg V. Maltsev, Ling Yue, Mateusz Rebarz, Lukas Hintermann, Michel Sliwa, Cyril Ruckebusch, Ljupco Pejov*, Ya-Jun Liu* and Pance Naumov*, Vibrational Spectra of Chemical and Isotopic Variants of Oxyluciferin, the Light Emitter in the Firefly Bioluminescence , Chem. Eur. J. 20, 10782 – 10790 (2014) Cheng-Xing Cui, Ya-Jun Liu*, A theoretical study of the mechanisms for 1,3-dipolar cycloadditions of diphenyldiazomethane to C60 and C70, J. Phys. Org. Chem. 27, 823–832 (2014). Yanling Luo, Yajun Liu*, Role of Superoxide in Bioluminescence. Chem. J. Chinese U. 36, 24-33 (2015) Bo-Wen Ding, Pance Naumov and Ya-Jun Liu*, Mechanistic Insight into Marine Bioluminescence: Photochemistry of the Chemiexcited Cypridina (Sea Firefly) Lumophore. J. Chem. Theory Comput. 11, 591-599 (2015) Ling Yue, Zhenggang Lan* and Ya-Jun Liu*, The Theoretical Estimation of the Bioluminescent Efficiency of the Firefly via a Nonadiabatic Molecular Dynamics Simulation J. Phys. Chem. Lett. 6, 540-548 (2015) Cheng-Xing Cui, Ya-Jun Liu*， Role of encapsulated metal cation in the reactivity and regioselectivity of the C60 Diels-Alder reaction，J. Phys. Chem. A. 19, 3098–3106 (2015). Cheng-Xing Cui, Ya-Jun Liu*， A DFT study on Diels–Alder cycloadditions of trans-1,3-butadiene to C60 and C70，J. Phys. Org. Chem. 28, 281–289 (2015). Yan-Li Song, Ya-Jun Liu*, Spin-orbit ab initio investigation on the photolysis of CH2BrI, Chem. J. Chinese U. 36, 2163-2170 (2015) Yuan-Yuan Cheng, Ya-Jun Liu*, What Exactly Is the Light Emitter of a Firefly? J. Chem. Theory Comput . 11, 5360?5370 (2015) Yan-Li Song, Cheng-Xing Cui, Ya-Jun Liu*, Theoretical study of the homolytic photolysis of hydrogen peroxide at the state-of-the-art level, J. Photoch. Photobio. A 317, 68–71 (2016) Yuan-Yuan Cheng, Ya-Jun Liu *, Vibrationally Resolved Absorption and Fluorescence Spectra of Firefly Luciferin: A Theoretical Simulation in the Gas Phase and in Solution Photochem Photobio . 92, 552-560 (2016) Yan-Ling Luo, Ya-Jun Liu*, Bioluminophore and FMN Fluorescence Quenching of Bacterial Bioluminescence - A Theoretical Study, Chem. Eur. J. 22, 16243–16249 (2016) Ning Lou, Yanbang Li, Chengxing Cui, Yajun Liu*, and Liangbing Gan*, Preparation of Azafullerene C59NR5 and Fullerene Derivative C60NAr5 with a Pyridine Moiety on the Cage Skeleton, Org. Lett. 18, 2236?2239 (2016) Bo-Wen Ding, Ya-Jun Liu*, Bioluminescence of Firefly Squid via Mechanism of Single Electron-Transfer Oxygenation and Charge-Transfer-Induced Luminescence, J. Am. Chem. Soc. 139, 1106?1119 (2017) Daniel Roca-Sanjuán*, Antonio France′s-Monerris, Ignacio Fdez Galván, Pooria Farahani, Roland Lindh* and Ya-Jun Liu*, Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules, Specialist Periodical Reports: Photochemistry, 44, 16-60 (2017) (Book chapter) Cheng-Xing Cui*, Ya-Jun Liu*，Yu-Ping Zhang, Ling-Bo Qu, and Zhao-Pei Zhang, Theoretical Study on the Reactivity and Regioselectivity of the Diels?Alder Reaction of Fullerene: Effects of Charges and Encapsulated Lanthanum on the Bis-Functionalization of C70, J. Phys. Chem. A 121, 523–531 (2017) Ming-Yu Wang, Ya-Jun Liu*, Theoretical Study of Dinoflagellate Bioluminescence, Photochem. Photobio. 93: 511–518 (2017) Yuan-Yuan Cheng, Ya-Jun Liu*, Theoretical simulation of the vibrationally resolved UV absorption spectrum of acryloyl fluoride, Chin. J. Chem. 35, 733-741 (2017) Mohan Yu, Yoshihiro Ohmiya*, Pan?e Naumov, Ya-Jun Liu*, Theoretical insight into the emission properties of the luciferin and oxyluciferin of Latia, Photochem. Photobio. 94, 540–544 (2018) Yuan-Yuan Cheng, Ya-Jun Liu*, Theoretically Developing Near-infrared Bioluminescent Systems, Chem. Eur. J. 24, 9340–9352 (2018) Ling Yue*, Ya-Jun Liu*, The Basic Theory and Critical Problems in the Trajectory Surface Hopping Simulations on the Chemiluminescent Reaction and Quantum Yields of Organic Peroxides, Chem. J. Chinese U. 39, 2113-2128 (2018) Yan-Ling Luo, Ya-Jun Liu*, Revisiting the Origination of Bacterial Bioluminescence: a QM/MM Study on Oxygenation Reaction of Reduced Flavin in Protein, ChemPhyschem 20，405-409(2019) Ling Yue*, Ya-Jun Liu*, Two Conical Intersections Control the Luminol Chemiluminescence, J. Chem. Theory Comput. 15, 1798?1805 (2019) Meng Gao, Ya-Jun Liu*, Photoluminescence Rainbow from Coelenteramide - A Theoretical Study, Photochem. Photobio. 95, 563–571 (2019) Yan-Ling Luo, Ya-Jun Liu*, Theoretical Insight into a Nonadiabatic Proton-Coupled Electron Transfer Mechanism of Reduced Flavin Oxygenation, J. Phys. Chem. A 123，4354-4359(2019) Yuan-Yuan Cheng, Ya-Jun Liu*, Luciferin Regeneration in Firefly Bioluminescence via Proton-Transfer-Facilitated Hydrolysis, Condensation and Chiral Inversion, ChemPhyschem 20, 1719- 1727 (2019) Y an-Ling Luo, Ya-Jun Liu * , Theoretical Insight into a Nonadiabatic Proton-Coupled Electron Transfer Mechanism of Reduced Flavin Oxygenation, J. Phys. Chem. A 123 ， 4354-4359(2019) Meng Gao , Ya-Jun Liu * , Tuning the Fluorescence of Calcium-discharged Photoprotein Obelin via Mutating at the His22-Phe88-Trp92 Triad – a QM/MM Study, Photochem. Photobio. Sci. 18, 1823–1832 (201 9) Yi-Qi Tang, Ya-Jun Liu * , Chemistry Theoretical Study on Bioluminescent Mechanism and Process of Siberian Luminous Earthworm Fridericia heliota, J. Photoch. Photobio. A 380, 111870 (1-7) (2019) Ming -Yu Wang, Ya-Jun Liu * , Mechanistic insight into initiation of dinoflagellate bioluminescence, J. Photoch. Photobio. A 394, 112488 (1-7) (2020) Mohan Yu, Ya -J un Liu * , Same luciferin in different luciferases emitting different-color light - a theoretical study on beetle bioluminescence , J. Chem. Theory Comput . 16, 3904-3909 (2020) Yue Ling, Le Yu, Chao Xu, Chaoyuan Zhu * and Yajun Liu * , Quantum yields of singlet and triplet chemiexcitation of dimethyl 1,2-Dioxetane: Ab initio nonadiabatic molecular dynamics simulation, Phys. Chem. Chem. Phys . 22, 11440-11451 (2020) Yi-Qi Tang, Ya-Jun Liu * , Mechanistic Study on Chemiluminescence of H 2 O 2 -dependent Tet-rachloro-1,4-Benzoquinone, J. Org. Chem. 85, 9042–9050 (2020) Bo-Wen Ding, Elena V. Eremeeva, Eugene S. Vysotski * , Ya-Jun Liu * , Luminescence Activity Decreases When v-Coelenterazine Replaces Coelenterazine in Calcium-regulated Photoprotein – A Theoretical and Experimental Study , Photochem. Photobio . 96, 1047–1060 (2020) (featured article and cover article) Mo han Yu, Yuanyuan Cheng, Yajun Liu * , Mechanistic Study of Oxygenation Reaction in Firefly Bioluminescence, Acta Chim. Sinica . 78, 989-993 (2020) Yi-Qi Tang, Ya-Jun Liu*, Computational Bioluminescence, Chin. J. Chem. 39, 43–49 (2021) Ming-Yu Wang, Ya-Jun Liu*, Chemistry in Fungal Bioluminescence: A Theoretical Study of from Luciferin to Light Emission, J. Org. Chem. 86, 1874?1881 (2021) Shuangqi Pi, Quansong Li, Ling Yue*, Ya-Jun Liu*, Mechanistic Investigation on Chemiluminescent Formaldehyde Probes, Chem. Eur. J. 27, 5712-5720 （2021） Yi-Qi Tang, Li Mao, Ben-Zhan Zhu*, Ya-Jun Liu*, Mechanistic Study on Chemiluminescence of Chloranilic Acid by Co(II)-mediated Fenton-like System, J. Org. Chem. 86, 4472?4482 (2021) Mohan Yu, Yajun Liu * , A QM/MM study on the initiation reaction of firefly bioluminescence - enzymatic oxidation of luciferin, Molecules 2021, 26, 4222 (1-7) Yi-Qi Tang, Yanling Luo, and Ya-Jun Liu * , Theoretical Study on Role of Aliphatic Aldehyde in Bacterial Bioluminescence, J. Photoch. Photobio. A 419, 113446 (1-7) (2021) Shu-Feng Chen, Eugene S. Vysotski * , Ya-Jun Liu * , H 2 O-Bridged Proton-Transfer Channel in Emitter Species Formation in Obelin Bioluminescence, J. Phys. Chem. B 125, 10452-10458 (2021) Ling Yue * and Ya-Jun Liu * ， Three S0/S1 Conical Intersections Control Electron-TransferCatalyzed Chemiluminescence of 1,2-Dioxetanedione, J. Chem. Theory Comput . 17, 3483?3494 (2021) Ya-Jie Guo, Cheng-Xing Cui, Ya-Jun Liu * , Theoretical Study on Storage and Release of Firefly Luciferin, Photochem. Photobio. 98 , 184–192 (2022) Ya-Jie Guo, Ya-Jun Liu * , QM/MM Study on Enzymatic Mechanism in Sinigrin Biosynthesis, Chin. J. Chem. Phys. 35 , 193–198 (2022) Zhuo Quan, Li Mao, Yi-Qi Tang, Ming Lei, Ben-Zhan Zhu, and Ya-Jun Liu * ， Mechanistic Investigation of H2O2-dependent Chemiluminescence from Tetrabromo-1,4-Benzoquinone, ChemPhyschem 23, e2021008857 (2022) Ya-Jun Liu*, Understanding the complete bioluminescence cycle from a multiscale computational perspective: A review, J. Photoch. Photobio. C 52, 100537 (1-25) (2022)