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Mark A. Vincent | doi.page

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Mark A. Vincent

Publications by Year

Research Areas

Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Molecular Spectroscopy and Structure, Crystallography and molecular interactions, Crystallization and Solubility Studies

Most-Cited Works

→ Computer simulation of zeolite structure and reactivity using embedded cluster methods(1997)210 cited
→ Revitalizing the concept of bond order through delocalization measures in real space(2018)157 cited
→ Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations(1983)143 cited
→ Vibrational frequency shifts in hydrogen-bonded systems: the hydrogen fluoride dimer and trimer(1984)131 cited
→ Unified theoretical treatment of analytic first and second energy derivatives in open-shell Hartree—Fock theory(1982)131 cited
→ Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?(2006)126 cited

→ What is the initiation step of the Grubbs-Hoveyda olefinmetathesiscatalyst?(2011)

98 cited

→ The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n]m; An = U, Pu, Np; L = H2O, Cl−, CO32−, CH3CO2−, OH−) in aqueous solution, studied by density functional theory methods(2009)95 cited

→ Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent(1998)93 cited

→ Mechanism of Acid Dissociation in Water Clusters: Electronic Structure Studies of (H₂O)_nHX (n = 4, 7; X = OH, F, HS, HSO₃, OOSO₂H, OOH·SO₂)(1999)93 cited