Xin Li

发表

Theoretical Study on the UVR8 Photoreceptor: Sensing Ultraviolet-B by Tryptophan and Dissociation of Homodimer.

K. Morokuma, Guohui Li, L. Chung, 2014, Journal of chemical theory and computation.

The ONIOM Method and Its Applications.

Travis V. Harris, K. Morokuma, Romain Ramozzi, 2015, Chemical reviews.

Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes

Xin Li, L. Chung, Xin Li, 2020, Nature Communications.

Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM

Xin Li, Zhong-Zhi Yang, Li-Dong Gong, 2008 .

Multiscale Simulations on Spectral Tuning and the Photoisomerization Mechanism in Fluorescent RNA Spinach.

Guohui Li, L. Chung, Xin Li, 2016, Journal of chemical theory and computation.

Vibrational‐state‐to‐state collision‐induced intramolecular energy transfer N2(A 3Σu+, v‘→B 3Πg, v’)

V. Wulfmeyer, Xin Li, A. Vilesov, 1993 .

DFT and ONIOM(DFT:MM) studies on Co-C bond cleavage and hydrogen transfer in B12-dependent methylmalonyl-CoA mutase. Stepwise or concerted mechanism?

K. Morokuma, L. Chung, P. Paneth, 2009, Journal of the American Chemical Society.

Modeling Enzymatic Reactions in Metalloenzymes and Photobiology by Quantum Mechanics (QM) and Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations

K. Morokuma, L. Chung, Xin Li, 2010 .

Comparative reactivity of ferric-superoxo and ferryl-oxo species in heme and non-heme complexes.

K. Morokuma, L. Chung, Xin Li, 2011, Journal of the American Chemical Society.

ONIOM study on a missing piece in our understanding of heme chemistry: bacterial tryptophan 2,3-dioxygenase with dual oxidants.

K. Morokuma, H. Sugimoto, L. Chung, 2010, Journal of the American Chemical Society.

Zinc–Homocysteine binding in cobalamin‐dependent methionine synthase and its role in the substrate activation: DFT, ONIOM, and QM/MM molecular dynamics studies

Keiji Morokuma, Safwat Abdel-Azeim, Xin Li, 2011, J. Comput. Chem..

Molecular-dynamics simulations of alkaline-earth metal cations in water by atom-bond electronegativity equalization method fused into molecular mechanics.

Xin Li, Zhong-Zhi Yang, 2005, The Journal of chemical physics.

Computational Prediction of Excited-State Carbon Tunneling in the Two Steps of Triplet Zimmerman Di-π-Methane Rearrangement.

L. Chung, Xin Li, Tao Liao, 2017, Journal of the American Chemical Society.

Large-scale domain conformational change is coupled to the activation of the Co-C bond in the B12-dependent enzyme ornithine 4,5-aminomutase: a computational study.

K. Morokuma, M. Sutcliffe, N. Scrutton, 2012, Journal of the American Chemical Society.

Colorimetric Calcium Probe with Comparison to an Ion-Selective Optode

L. Chung, Xin Li, Jialing Lan, 2018, ACS omega.

Hydration of Li+ -ion in atom-bond electronegativity equalization method-7P water: a molecular dynamics simulation study.

Xin Li, Zhong-Zhi Yang, 2005, The Journal of chemical physics.

A Mechanistic Study of the Cobalt(I)-Catalyzed Amination of Aryl Halides: Effects of Metal and Ligand.

L. Chung, Xin Li, Yu-Hong Yang, 2022, Inorganic chemistry.

Ru-Catalyzed Geminal Hydroboration of Silyl Alkynes via a New gem-Addition Mechanism.

Yundong Wu, L. Chung, Xin Li, 2020, Journal of the American Chemical Society.

New Insights and Predictions into Complex Homogeneous Reactions Enabled by Computational Chemistry in Synergy with Experiments: Isotopes and Mechanisms.

L. Chung, Xin Li, Yu-Hong Yang, 2022, Accounts of chemical research.

ABEEM/MM-BASED PAIR POTENTIAL FOR MOLECULAR DYNAMICS SIMULATION OF Fe2+(aq) AND Fe3+(aq)

Xin Li, Zhong-Zhi Yang, 2006 .

Molecular‐beam study of the collisional intramolecular coupling of N2(B 3Πg) with the N2(A 3Σ+u) and N2(W 3Δu) states

Xin Li, A. Vilesov, C. Ottinger, 1992 .

Density functional theory study on a missing piece in understanding of heme chemistry: the reaction mechanism for indoleamine 2,3-dioxygenase and tryptophan 2,3-dioxygenase.

K. Morokuma, H. Sugimoto, L. Chung, 2008, Journal of the American Chemical Society.

Photodynamics of All-trans Retinal Protonated Schiff Base in Bacteriorhodopsin and Methanol Solution.

Xin Li, Keiji Morokuma, Lung Wa Chung, 2011, Journal of chemical theory and computation.

Modeling Photobiology Using Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations

K. Morokuma, L. Chung, Xin Li, 2011 .

The ONIOM method: its foundation and applications to metalloenzymes and photobiology

Xin Li, Keiji Morokuma, Hajime Hirao, 2012 .

Quantum Tunneling in Reactions Modulated by External Electric Fields: Reactivity and Selectivity.

L. Chung, Xin Li, Zeyin Yan, 2023, Journal of Physical Chemistry Letters.

AN AB INITIO STUDY OF PROTON-TRANSFER REACTION IN Be2+(H2O)n AND THE SPATIAL CHANGING FEATURE IN THE FORMATION PROCESS OF HYDROXIDE

Xin Li, Zhong-Zhi Yang, 2006 .

Multiscale Quantum Refinement Approaches for Metalloproteins.

L. Chung, Xin Li, Zeyin Yan, 2021, Journal of chemical theory and computation.

Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes

L. Chung, Xin Li, Yu-Hong Yang, 2020, Nature Communications.

Primary Events of Photodynamics in Reversible Photoswitching Fluorescent Protein Dronpa

A. Miyawaki, K. Morokuma, H. Mizuno, 2010 .

A Computational Study on the Reaction Mechanism of Stereocontrolled Synthesis of β-Lactam within [2]Rotaxane.

L. Chung, M. W. Wong, Xin Li, 2023, The Journal of organic chemistry.

A database of thermodynamic properties of the reactions of glycolysis, the tricarboxylic acid cycle, and the pentose phosphate pathway

Fan Wu, Xin Li, Feng Qi, 2011, Database J. Biol. Databases Curation.

A theoretical study on the nature of on- and off-states of reversibly photoswitching fluorescent protein Dronpa: absorption, emission, protonation, and Raman.

Xin Li, Atsushi Miyawaki, Hideaki Mizuno, 2010, The journal of physical chemistry. B.

Study of lithium cation in water clusters: based on atom-bond electronegativity equalization method fused into molecular mechanics.

Xin Li, Zhong-Zhi Yang, 2005, The journal of physical chemistry. A.