1 |
2021 |
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy. |
DC, DFT, PES, SRP |

2 |
2020 |
Bayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models. |
BO |

3 |
2020 |
Stretching and breaking of PEO nanofibres. A classical force field and ab initio simulation study. |
MD, PEO |

4 |
2019 |
Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H2 on Pt(111). |
DFs, DW, SRP |

5 |
2019 |
Density functional analysis of atomic force microscopy in a dense fluid. |
AFM |

6 |
2019 |
Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 1). |
SRP |

7 |
2018 |
Capillary waves as eigenmodes of the density correlation at liquid surfaces. |
CW, MD |

8 |
2017 |
Capillary waves and the decay of density correlations at liquid surfaces. |
CW |

9 |
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 |