Papers citing MOKIT
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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
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Striking Size and Doping Effects of Ti−Si−O Clusters on Methane Conversion Reactions. Chem Eur J DOI: 10.1002/chem.202201136
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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
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Ab Initio Methods in First-Row Transition Metal Chemistry. Eur J Inorg Chem DOI: 10.1002/ejic.202200014
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The Bonding Nature of Fe−CO Complexes in Heme Proteins. Inorg Chem DOI: 10.1021/acs.inorgchem.2c02387
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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
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On the distinct reactivity of two isomers of [IrC4H2]+ toward methane and water. Sci China Chem DOI: 10.1007/s11426-022-1342-4
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The Pincer Ligand Supported Ruthenium Catalysts for Acetylene Hydrochlorination: Molecular Mechanisms from Theoretical Insights. Catalysts DOI: 10.3390/catal13010031
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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
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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
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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
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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
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A call to arms: making the case for more reusable libraries. J Chem Phys DOI: 10.1063/5.0175165
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Methane activation by [LnO]+: the 4f orbital matters. Sci China Chem DOI: 10.1007/s11426-023-1801-4
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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
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Methane Activation by [AlFeO3]+: the Hidden Spin Selectivity. ChemPhysChem DOI: 10.1002/cphc.202300603
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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 -
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
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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
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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
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Renormalized-Residue-Based Multireference Configuration Interaction Method for Strongly Correlated Systems. J Chem Theory Comput DOI: 10.1021/acs.jctc.3c01247
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Theoretical Study on Ethylamine Dissociation Reactions Using VRC-VTST and SS-QRRK Methods. J Phys Chem A DOI: 10.1021/acs.jpca.3c08373
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XMECP: Reaching State-of-the-Art MECP Optimization in Multiscale Complex Systems. J Chem Theory Comput DOI: 10.1021/acs.jctc.4c00033
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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
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Accurate ab initio based potential energy surface and kinetics of the Cl + NH3 → HCl + NH2 reaction. J Chem Phys DOI: 10.1063/5.0216562
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Strong Triel Bonds with Be as Electron Donor. Inorg. Chem. DOI: 10.1021/acs.inorgchem.4c02186
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A weight growth route from 2-naphthylmethyl radical to tricyclic aromatics. Proc. Combust. Inst. DOI: 10.1016/j.proci.2024.105535
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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
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Intensity-dependent three-body Coulomb explosion of methane in femtosecond laser pulses. Phys. Rev. A DOI: 10.1103/PhysRevA.109.023115
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Theoretical investigation on unimolecular decomposition network of n-propylamine with advanced kinetic methods. Combust. Flame DOI: 10.1016/j.combustflame.2025.113996
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Preprint: Facile Wet Chemical Synthesis of Dimeric Triangulene Derivatives through Intramolecular Radical-Radical Coupling. DOI: 10.21203/rs.3.rs-3185783/v1
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Preprint: Endeavoring the First Lanthanide–Carbon Triple-Bond in Fullerene Cage. DOI: 10.21203/rs.3.rs-5351349/v1