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Theoretical study of the radical–radical reactions between HOCH2OO and OH JOURNAL ARTICLE published August 2022 in Theoretical Chemistry Accounts |
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Preface to the special collection in honour of Vincenzo Barone JOURNAL ARTICLE published June 2012 in Theoretical Chemistry Accounts |
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Elaborating the mechanism of a highly selective fluorescent ‘turn-on’ probe to detect the group IIIA ions: a detailed time-dependent density functional theory study JOURNAL ARTICLE published July 2022 in Theoretical Chemistry Accounts Research funded by the open fund of the state key laboratory of molecular reaction dynamics in DICP, CAS (2022_15) | the General Program from Education department of Liaoning Province (LJKZ0534) |
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H2 hitting on graphene supported palladium cluster: molecular dynamics simulations JOURNAL ARTICLE published January 2017 in Theoretical Chemistry Accounts |
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Assessment of density functionals and force field methods on anion–π interaction in heterocyclic calix complexes JOURNAL ARTICLE published February 2015 in Theoretical Chemistry Accounts |
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High-wavenumber FT-Raman spectroscopy for in vivo and ex vivo measurements of breast cancer JOURNAL ARTICLE published December 2011 in Theoretical Chemistry Accounts |
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Computation of large systems with an economic basis set: systems in excited states JOURNAL ARTICLE published April 2008 in Theoretical Chemistry Accounts |
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Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension JOURNAL ARTICLE published June 2017 in Theoretical Chemistry Accounts Research funded by Repsol SA ((2264/0638)) |
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A molecular electron density theory investigation of the molecular mechanism, regioselectivity, stereoselectivity and chemoselectivity of cycloaddition reaction between acetonitrile N-oxide and 2,5-dimethyl-2H-[1,2,3]diazarsole JOURNAL ARTICLE published February 2020 in Theoretical Chemistry Accounts |
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Structure and electronic properties of tris(4-hydroxy-1,5-naphthyridinato) aluminum (AlND3) and its methyl derivatives: a theoretical study JOURNAL ARTICLE published May 2011 in Theoretical Chemistry Accounts |
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The C–H bond activation by non-heme oxidant [(N4Py)FeIV(O)]2+ with external electric field JOURNAL ARTICLE published March 2020 in Theoretical Chemistry Accounts Research funded by National Science Foundation of China (Nos.21503089) | Postdoctoral Research Foundation of China (2015M581393) |
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Dual fluorescence of 4-(dimethylamino)-pyridine: a comparative linear response TDDFT versus state-specific CASSCF study including solvent with the PCM model JOURNAL ARTICLE published May 2015 in Theoretical Chemistry Accounts |
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Structural features and binding free energies for non-covalent inhibitors interacting with immunoproteasome by molecular modeling and dynamics simulations JOURNAL ARTICLE published April 2012 in Theoretical Chemistry Accounts |
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A Hartree–Fock approach to the Steklov eigenproblem for a two-electron atom in an s2 state JOURNAL ARTICLE published October 2010 in Theoretical Chemistry Accounts |
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The ligand effect on the selective C–H versus C–C bond activation of propane by NiBr+: a theoretical study JOURNAL ARTICLE published March 2015 in Theoretical Chemistry Accounts |
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Theoretical study on the reaction mechanism of 2,4-D butyl ester with OH radical JOURNAL ARTICLE published April 2016 in Theoretical Chemistry Accounts Research funded by National Basic Research Program of China (2012CB723308) | National Natural Science Foundation of China (51337002,50977019) | Doctoral Foundation by the Ministry of Education of China (20112303110005) |
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First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES JOURNAL ARTICLE published February 2022 in Theoretical Chemistry Accounts Research funded by Consejo Nacional de Ciencia y Tecnología (245798) | Secretaría de Energía (MX) - Conacyt (280158) | Consejo Nacional de Ciencia y Tecnología (252658,A1-S-11929) | Consejo Nacional de Ciencia y Tecnología (GIC 268251) | Secretaría de Educación Pública (MX) - Conacyt (Project 65) |
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An application of second-order n-electron valence state perturbation theory to the calculation of excited states JOURNAL ARTICLE published March 2004 in Theoretical Chemistry Accounts |
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Current functional theory for multi-electron configuration JOURNAL ARTICLE published March 2010 in Theoretical Chemistry Accounts |
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Radiationless decay of excited states of tetrahydrocannabinol through the S 1–S 0 (conical) intersection JOURNAL ARTICLE published March 2010 in Theoretical Chemistry Accounts |