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Abbreviation : DF
Long Form : density functional
No. Year Title Co-occurring Abbreviation
2021 Computational approaches to dissociative chemisorption on metals: towards chemical accuracy. DC, DFT, PES, SRP
2020 Bayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models. BO
2020 Stretching and breaking of PEO nanofibres. A classical force field and ab initio simulation study. MD, PEO
2019 Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H2 on Pt(111). DFs, DW, SRP
2019 Density functional analysis of atomic force microscopy in a dense fluid. AFM
2019 Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 1). SRP
2018 Capillary waves as eigenmodes of the density correlation at liquid surfaces. CW, MD
2017 Capillary waves and the decay of density correlations at liquid surfaces. CW
2017 Chemical Gating of a Weak Topological Insulator: Bi14Rh3I9. ---
10  2017 Evaluating Minnesota 2006 density functionals against some challenging problems in DFT. ---
11  2016 Capillary wave Hamiltonian for the Landau-Ginzburg-Wilson density functional. CWT, LGW
12  2014 Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT). LFDFT
13  2013 Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results. SWF, SWF-MM
14  2013 Dicopper(II) Metallacyclophanes with Electroswitchable Polymethyl-Substituted para-Phenylene Spacers. CV, MLCT
15  2012 On the photomagnetism of nitronyl nitroxide, imino nitroxide, and verdazyl-substituted azobenzene. ---
16  2012 Softened electrostatic molecular potentials. ASA, EMPs, SEMP
17  2012 Stereographic Projection of Density Functions (DF) and the Holographic Electronic Density Theorem (HEDT). HEDT, HGFT
18  2011 Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions. STM
19  2011 Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions. vdW
20  2011 Amorphous Ge₁₅Te₈₅: density functional, high-energy x-ray and neutron diffraction study. ---
21  2010 Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures. HEDT, QSM
22  2010 Density functional theory integrated with renormalization group theory for criticality of nanoconfined fluids. RG
23  2010 Dispersionless density functional theory. dlDF
24  2009 Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers. vdW
25  2009 Exploring Ce3+/Ce4+ cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations. ---
26  2009 The spectroscopic (FTIR, FT-IR gas phase and FT-Raman), first order hyperpolarizabilities, NMR analysis of 2,4-dichloroaniline by ab initio HF and density functional methods. 2,4-DCA, HF, NLO
27  2008 A study of bimetallic Cu-Ag, Au-Ag and Pd-Ag clusters adsorbed on a double-vacancy-defected MgO(100) terrace. DV
28  2008 Cluster carbonyls of the [Re(6)(mu(3)-Se)(8)](2+) core: synthesis, structural characterization, and computational analysis. ---
29  2008 Structural motifs, mixing, and segregation effects in 38-atom binary clusters. EP, TM
30  2007 Can [M(H)2(H2)(PXP)] pincer complexes (M=Fe, Ru, Os; X=N, O, S) serve as catalyst lead structures for NH3 synthesis from N2 and H2? ---
31  2006 Application of van der Waals density functional to an extended system: adsorption of benzene and naphthalene on graphite. vdW
32  2006 Band gap variation in Prussian Blue via cation-induced structural distortion. ---
33  2006 Density functional calculations of ATP systems. 1. Crystalline ATP hydrates and related molecules. ATP
34  2006 Effect of steps on the decomposition of CH3O at PdZn alloy surfaces. ---
35  2006 Interaction of SiO2 with single-walled carbon nanotubes. SWNT
36  2006 Local solvent density augmentation around a solute in supercritical solvent bath: 1. A mechanism explanation and a new phenomenon. LJ, LTDFA
37  2006 Molecular Quantum Similarity Measures from Fermi hole densities: modeling Hammett sigma constants. ---
38  2006 Rotational invariance and double frustration in the structures of gold clusters growing around the F(s)-defected MgO (100) surface. ---
39  2006 Selectivity descriptors for the Michael addition reaction as obtained from density functional based approaches. ---
40  2006 Semiempirical GGA-type density functional constructed with a long-range dispersion correction. GGA
41  2006 The IMOMM (Integrated Molecular Orbitals/Molecular Mechanics) Approach for Ligand-Stabilized Metal Clusters. Comparison to Full Density Functional Calculations for the Model Thiolate Cluster Cu13(SCH2CH3)8. QM/MM
42  2006 Theoretical determination of standard oxidation and reduction potentials of chlorophyll-a in acetonitrile. MM, UFF
43  2005 Ab initio calculation of bowl, cage, and ring isomers of C20 and C20-. PES
44  2005 All-electron density functional calculation on insulin with quasi-canonical localized orbitals. QCLOs, SCF
45  2005 Density functional study of layering at liquid surfaces. CW
46  2004 A crystallographic, EPR and theoretical study of the Jahn-Teller distortion in [CuTp2] (Tp- = tris[pyrazol-1-yl]hydridoborate). ---
47  2004 A reactive force field simulation of liquid-liquid phase transitions in phosphorus. ---
48  2004 Structural analysis of porphyrin molecular squares using molecular mechanics and density-functional methods. MM
49  2004 The behavior of mixed-metal oxides: physical and chemical properties of bulk Ce1-xTbxO2 and nanoparticles of Ce1-xTbxOy. RS, XANES, XRD
50  2003 Computational investigation of the vibrational and electronic states of S2N2. HOMO, TDDFT
51  2003 Coverage effects and the nature of the metal-sulfur bond in S/Au(111): high-resolution photoemission and density-functional studies. ---
52  2003 Soft computing in the design of nontoxic chemicals. MO
53  2002 Coupled redox potentials in manganese and iron superoxide dismutases from reaction kinetics and density functional/electrostatics calculations. ---
54  2002 Experimental and theoretical studies on the reaction of H(2) with NiO: role of O vacancies and mechanism for oxide reduction. XRD
55  2001 A Novel Anionic Gold-Indium Cluster Compound: Synthesis and Molecular and Electronic Structure. THF
56  2001 Application of promolecular ASA densities to graphical representation of density functions of macromolecular systems. MIDCOs, Promolecular ASA
57  2001 Chemistry of NO2 on oxide surfaces: formation of NO3 on TiO2(110) and NO2<-->O vacancy interactions. ---
58  2001 Density Functional Description of the Ferromagnetic Exchange Interactions between Semiquinonato Radicals Mediated by Diamagnetic Metal Ions. ---
59  2000 Density functional and Ab initio studies on N-acetylduocarmycin SA: insight into its DNA interaction properties. N-Ac-DSA
60  2000 Density-functional theory for an electrolyte confined by thin charged walls. PM
61  1997 Electron affinities of p-benzoquinone, p-benzoquinone imine and p-benzoquinone diimine, and spin densities of their p-benzosemiquinones computed by several quantum chemical models. HE, HF