MOKIT引用文章已突破50篇

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MOKIT引用文章已突破50篇

MOKIT (Molecular Orbital KIT)是开源免费的多参考方法自动计算程序，程序支持以统一简洁的输入文件（gjf格式）便捷地进行主流多参考方法的自动、黑箱式计算，可自动构造活性轨道、确定活性空间，自动联用多个量化软件衔接进行高效计算。MOKIT支持在量化软件之间转化和复用波函数信息，在多程序联用计算中避免了HF/DFT重复计算、复杂体系SCF不收敛等问题，与传统工作流程序和单一量化软件智能体等相比具有独特优势（后两类通常只支持提取复用体系坐标，难以在多个量化软件间转化和复用波函数）。

此外，MOKIT还支持以统一简洁的输入产生各类能量分解分析的输入和轨道文件，包括GKS-EDA, LMO-EDA, SAPT0等，使这类任务中包含的多个SCF任务迅速收敛，快速进入能量分解步骤，无需学习各种能量分解输入语法和软件使用，便捷获取分析结果。

从2021年至今，引用MOKIT程序的文章已超过50篇，包含诸多著名期刊杂志，例如

期刊名缩写	篇数统计
Nat. Chem.	1
Angew. Chem. Int. Ed.	1
Phys. Rev. A	1
J. Chem. Theory Comput.	5
J. Phys. Chem. Lett.	6
J. Phys. Chem. A	4
J. Chem. Phys.	3
Inorg. Chem.	5
Phys. Chem. Chem. Phys.	2

52篇文章和3篇预印本
2025
(1) Zhang, Y.; Tang, H.; Zou, W. Prediction of 57Fe Mössbauer Nuclear Quadrupole Splittings with Hybrid and Double-Hybrid Density Functionals. Int. J. Mol. Sci. 2025, 26 (6), 2821. https://doi.org/10.3390/ijms26062821.

(2) Chen, Y.; Tu, Z.; Li, J.; Duan, C.; Song, H.; Yang, M. Revealing a Heavy-Atom Assisted Rotation Mechanism in the H + NH2 Cl Multi-Channel Reaction. J. Phys. Chem. A 2025, 129 (12), 2887–2895. https://doi.org/10.1021/acs.jpca.5c00415.

(3) Zhang, Z.; Li, C.; Shang, Y.; Zhao, H.; Luo, S.-N. Theoretical Investigation on Unimolecular Decomposition Network of n -Propylamine with Advanced Kinetic Methods. Combust. Flame 2025, 274, 113996. https://doi.org/10.1016/j.combustflame.2025.113996.

(4) Yan, M.; Ding, X.; Zhao, L.; Lü, X.; He, H.-Y.; Fan, S.; Yang, Z. Mechanistic Insights into the Nonenzymatic Biosynthesis of Artemisinin and Related Natural Products: A Quantum Chemical Study. J. Chem. Inf. Model. 2025, 65 (8), 4090–4106. https://doi.org/10.1021/acs.jcim.5c00034.

(5) Zhang, B.; Ess, D. H.; Hall, M. B. Origin of Intramolecular versus Intermolecular C–H Arene Activation Selectivity by Cyclopentadienyl–Triphenylphosphine Iridium. Inorg. Chem. 2025, 64 (16), 8152–8163. https://doi.org/10.1021/acs.inorgchem.5c00281.

(6) Wang, H.; Li, Q.; Liu, S.; McDowell, S. A. C. Wolfium Bonds with π Systems as Electron Donors. ChemPhysChem 2025, 26 (9), e202401095. https://doi.org/10.1002/cphc.202401095.

(7) Hu, J.; Wang, Q.; Li, S. Unitary Block-Correlated Coupled Cluster Ansatz Based on the Generalized Valence Bond Wave Function for Quantum Simulation. J. Chem. Theory Comput. 2025, 21 (9), 4579–4590. https://doi.org/10.1021/acs.jctc.5c00239.

(8) Zhang, H.; Zou, J.; Ren, X.; Li, S. Equation-of-Motion Block-Correlated Coupled Cluster Method with up to Three-Block Correlation for Excited Electronic States of Strongly Correlated Systems. J. Phys. Chem. Lett. 2025, 16 (19), 4635–4642. https://doi.org/10.1021/acs.jpclett.5c00733.

(9) Liu, X.-X.; Ma, J.-J.; Peng, L.-Y.; Fang, Q.; Cui, G. Unraveling Nonradiative Effects and Reaction Mechanism of Aza-Paternò-Büchi Reaction Catalyzed by a Cu(I) Complex. Chin. J. Chem. Phys. 2025. https://doi.org/10.1063/1674-0068/cjcp2505073.

(10) Meng, Y.; Xu, J.; Hao, J.; Li, G.; Zhang, M. Ligand-Field-Controlled Catalysis: Enzymatic Hydrolysis of N, N-Dimethylformamide. Int. J. Biol. Macromol. 2025, 315, 144538. https://doi.org/10.1016/j.ijbiomac.2025.144538.

(11) Wang, X.; Yin, Y.; Liu, X.; Chen, Z.; Wang, M.; Yang, Y. The Regulation of π-Linker Aromaticity of Thiophene Derivatives on Cyclization and ESPT Reaction. J. Photochem. Photobiol., A 2025, 469, 116584. https://doi.org/10.1016/j.jphotochem.2025.116584.

(12) Han, F.; Ma, P.; Ren, X.; Li, W.; Li, S. Generalized Valence Bond-Based Block-Correlated Coupled Cluster Theory with up to Five-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems. J. Phys. Chem. Lett. 2025, 16 (22), 5601–5609. https://doi.org/10.1021/acs.jpclett.5c00990.

(13) Wang, S.; Xu, X. Pair-Density Functional Theory Based on the Spin-Projected Unrestricted Hartree–Fock Method. J. Chem. Theory Comput. 2025, 21 (12), 5965–5972. https://doi.org/10.1021/acs.jctc.5c00392.

(14) Liu, X.-X.; Ma, J.-J.; Li, G.; Peng, L.-Y.; Fang, Q.; Fang, W.-H.; Cui, G. Photodimerization of Norbornenes and Cyclohexenes Catalyzed by Cu(I) Complexes: Mechanistic Similarities and Differences. Phys. Chem. Chem. Phys. 2025, 27 (25), 13588–13600. https://doi.org/10.1039/D5CP01567G.

(15) Peñas-Defrutos, M. N.; Bartolomé, C.; García-Melchor, M.; Espinet, P. Opposite Effects of Added AsPh3 Reveal a Drastic Mechanistic Switch in RhI /AuI Transmetalations via Rh–Au Bonded Intermediates. Inorg. Chem. 2025, acs.inorgchem.5c01081. https://doi.org/10.1021/acs.inorgchem.5c01081.

(16) Peng, C.; Niu, K.; Song, Y.; Ma, H. Theoretical Insights into Exchange Coupling Interactions in Two Biomimetic Mixed-Valence Manganese Complexes: A Density Matrix Renormalization Group Study. Polyhedron 2025, 117664. https://doi.org/10.1016/j.poly.2025.117664.

(17) Liu, Z.; Wu, M.; Chu, Z.; Wu, X.; Huang, J.; Yang, J.; Yang, B.; Zhang, F. Co-Pyrolysis of 1-Naphthylmethyl Radical with Allene and Propyne: Radical-Molecule (C3H4) vs. Radical-Radical (C3H3) Reaction Pathways. Combust. Flame 2025, 277, 114206. https://doi.org/10.1016/j.combustflame.2025.114206.

(18) Lei, X.; Si, T.; Yang, B.; Li, S. Exploring the Reaction Mechanisms and Kinetics of NH2 Radical with Singlet and Triplet O2 Molecules: Implications for Modeling Ammonia Oxidation. ChemPhysChem 2025. https://doi.org/10.1002/cphc.202500070.

(19) Ma, J.-J.; Xiao, D.-Y.; Liu, X.-X.; Peng, L.-Y.; Fang, Q.; Fang, W.-H.; Cui, G. Photocatalytic Mechanism of Azidoarylation of Alkenes by a Cu(I) Complex: Open-Shell Singlet Is Preferred over Triplet. ACS Catal. 2025, 13645–13656. https://doi.org/10.1021/acscatal.5c02258.

(20) Zhang, D.; Mansoori Kermani, M.; Truhlar, D. G. Subvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe–S Dimer Clusters. J. Phys. Chem. Lett. 2025, 8434–8439. https://doi.org/10.1021/acs.jpclett.5c02068.

(21) Wang, P.; Hu, D.; Lu, L.; Zhao, Y.; Chen, J.; Ayers, P. W.; Liu, S.; Zhao, D. Predicting the Post-Hartree-Fock Electron Correlation Energy of Complex Systems with the Information-Theoretic Approach. Molecules 2025, 30 (17), 3500. https://doi.org/10.3390/molecules30173500 Preprint: https://doi.org/10.20944/preprints202507.2326.v1.

(22) Luo, S.-C.; Gan, L.-H. Theoretical Prediction of the Magnetic Blocking Temperature of Dysprosium-Based Metallofullerene Single-Molecule Magnets. J. Phys. Chem. A 2025. https://doi.org/10.1021/acs.jpca.5c02571.

2021-2024
(1) On the origin of reactivity variation upon sequential ligation: the [Re(Cl)x]+/CH4 (x=1−3) couples. Phys. Chem. Chem. Phys. DOI: 10.1039/d1cp03468e

(2) Striking Size and Doping Effects of Ti−Si−O Clusters on Methane Conversion Reactions. Chem. Eur. J. DOI: 10.1002/chem.202201136

(3) Energy Decomposition Analysis of the Nature of Coordination Bonding at the Heme Iron Center in Cytochrome P450 Inhibition. Chem. Asian J. DOI: 10.1002/asia.202200360

(4) Ab Initio Methods in First-Row Transition Metal Chemistry. Eur. J. Inorg. Chem. DOI: 10.1002/ejic.202200014

(5) The Bonding Nature of Fe−CO Complexes in Heme Proteins. Inorg. Chem. DOI: 10.1021/acs.inorgchem.2c02387

(6) Efficient Implementation of Block-Correlated Coupled Cluster Theory Based on the Generalized Valence Bond Reference for Strongly Correlated Systems. J. Chem. Theory Comput. DOI: 10.1021/acs.jctc.2c00445

(7) On the distinct reactivity of two isomers of [IrC4H2]+ toward methane and water. Sci. China. Chem. DOI: 10.1007/s11426-022-1342-4

(8) The Pincer Ligand Supported Ruthenium Catalysts for Acetylene Hydrochlorination: Molecular Mechanisms from Theoretical Insights. Catalysts DOI: 10.3390/catal13010031

(9) Oxygen-containing functional groups enhance uranium adsorption by aged polystyrene microplastics: Experimental and theoretical perspectives. Chem. Eng. J. DOI: 10.1016/j.cej.2023.142730

(10) Accurate rate constants for barrierless dissociation of ethanol: VRC-VTST and SS-QRRK calculations with the cheaper DFT method. Chem. Phys. Lett. DOI: 10.1016/j.cplett.2023.140522

(11) Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]- model employing state-of-the-art ab initio methods. J. Chem. Phys. DOI: 10.1063/5.0152611

(12) Equation-of-Motion Block-Correlated Coupled Cluster Method for Excited Electronic States of Strongly Correlated Systems. J. Phys. Chem. Lett. DOI: 10.1021/acs.jpclett.3c01474

(13) A call to arms: making the case for more reusable libraries. J. Chem. Phys. DOI: 10.1063/5.0175165

(14) Methane activation by [LnO]+: the 4f orbital matters. Sci. China. Chem. DOI: 10.1007/s11426-023-1801-4

(15) Interpreting the Cu–O2 Antibonding Nature in Two Cu–O2 Complexes from Cu L-Edge X-ray Absorption Spectra. Inorg. Chem. DOI: 10.1021/acs.inorgchem.3c01896

(16) Methane Activation by [AlFeO3]+: the Hidden Spin Selectivity. ChemPhysChem DOI: 10.1002/cphc.202300603

(17) Electronic Structure Determines Geometry: Bond Length Alternating in Cyclo[2n]carbons. J. Phys. Chem. A DOI: 10.1021/acs.jpca.4c01540
Preprint: Chemistry of Cyclo-[2n]-Carbon: A Many-Particle Quantum Mechanics Investigation. DOI: 10.26434/chemrxiv-2023-plj1t-v2

(18) Photocatalytic Reduction of CO2 to HCOOH and CO by a Phosphine-Bipyridine-Phosphine Ir(III) Catalyst: Photophysics, Nonadiabatic Effects, Mechanism, and Selectivity. Angew. Chem. Int. Ed. DOI: 10.1002/anie.202315300

(19) Light- and thermal-driven gold-catalyzed reaction of o-alkynylphenols with aryldiazonium salts: Computational insights into mechanistic similarities and differencesy. Chin. J. Chem. Phys. DOI: 10.1063/1674-0068/cjcp2304029

(20) Block-Correlated Coupled Cluster Theory with up to Four-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems. J. Phys. Chem. Lett. DOI: 10.1021/acs.jpclett.3c03373

(21) Renormalized-Residue-Based Multireference Configuration Interaction Method for Strongly Correlated Systems. J. Chem. Theory Comput. DOI: 10.1021/acs.jctc.3c01247

(22) Theoretical Study on Ethylamine Dissociation Reactions Using VRC-VTST and SS-QRRK Methods. J. Phys. Chem. A DOI: 10.1021/acs.jpca.3c08373

(23) XMECP: Reaching State-of-the-Art MECP Optimization in Multiscale Complex Systems. J. Chem. Theory Comput. DOI: 10.1021/acs.jctc.4c00033

(24) Triel Bonds between BH3/C5H4BX and M(MDA)2 (X = H, CN, F, CH3, NH2; M = Ni, Pd, Pt, MDA = Enolated Malondialdehyde) and Group 10 Transition Metal Electron Donors. Molecules DOI: 10.3390/molecules29071602

(25) Accurate ab initio based potential energy surface and kinetics of the Cl + NH3 → HCl + NH2 reaction. J. Chem. Phys. DOI: 10.1063/5.0216562

(26) Strong Triel Bonds with Be as Electron Donor. Inorg. Chem. DOI: 10.1021/acs.inorgchem.4c02186

(27) A weight growth route from 2-naphthylmethyl radical to tricyclic aromatics. Proc. Combust. Inst. DOI: 10.1016/j.proci.2024.105535

(28) Block-Correlated Coupled Cluster Theory Based on the Generalized Valence Bond Reference for Singlet–Triplet Energy Gaps of Strongly Correlated Systems. J. Phys. Chem. Lett. DOI: 10.1021/acs.jpclett.4c02362

(29) Intensity-dependent three-body Coulomb explosion of methane in femtosecond laser pulses. Phys. Rev. A DOI: 10.1103/PhysRevA.109.023115

(30) A lanthanide–carbon triple bond stabilized within a fullerene cage. Nat. Chem. DOI: 10.1038/s41557-025-01856-2
Preprint: Endeavoring the First Lanthanide–Carbon Triple-Bond in Fullerene Cage. DOI: 10.21203/rs.3.rs-5351349/v1

Preprints
(1) Facile Wet Chemical Synthesis of Dimeric Triangulene Derivatives through Intramolecular Radical-Radical Coupling. DOI: 10.21203/rs.3.rs-3185783/v1.

(2) Pi, S.; Peng, C.; Ma, H.; Liu, Y.-J. Combined Influence of Qm Methods, Active Space Size, Franck-Condon Approximation, Herzberg-Teller Effect and Duschinsky Effect on Vibrationally Resolved Electronic Spectra: Insights from Firefly Oxyluciferin. Social Science Research Network July 20, 2025. https://doi.org/10.2139/ssrn.5358839.

(3) Wang, Y.; Fang, W.-H.; Li, Z. A Unified Diagrammatic Formulation of Single-Reference and Multi-Reference Random Phase Approximations: The Particle-Hole and Particle-Particle Channels. arXiv July 26, 2025. https://doi.org/10.48550/arXiv.2507.19876 arXiv:2507.19876 [quant-ph].

MOKIT程序相关链接
MOKIT代码托管在GitLab仓库，程序提供便捷的conda install联网安装、Linux预编译版、源码编译等多种安装方式。在GitHub上也有同步更新的仓库。程序提供详细的线上文档

ISTCP 2024国际会议分会报告（感谢MOKIT贡献者、B站用户@ansatz_Official的录屏）

多参考计算入门和MOKIT程序介绍（线上讲座）
https://www.koushare.com/live/details/45931
https://www.koushare.com/live/details/45932

引用MOKIT的已发表文献（此网页将持续更新）

衷心感谢广大MOKIT用户的引用及所提宝贵建议！