Dr. Öğr. Üyesi DANIELE TOFFOLI

1. Hydrolysis of Al for hydrogen production: A joint experimental and first-principles density functional theory investigation

Mutlu R. N., EROĞLU E., TOFFOLİ H., Toffoli D., Kandasamy J., KARACA M., et al.

Applied Energy , cilt.401, 2025 (SCI-Expanded, Scopus)

2. Development of a selective wet-chemical etchant for precise 3D sculpting of silicon enabled by infrared non-linear laser modification

Zolfaghari Borra M., Radfar B., Nasser H., Çolakoğlu T., Tokel O., Turnalı A., et al.

Optics and Laser Technology , cilt.176, 2024 (SCI-Expanded, Scopus)

3. Oxygen-Promoted on-Surface Synthesis of Polyboroxine Molecules

Toffoli D., Turco E., Stredansky M., Costantini R., Dell'Angela M., Floreano L., et al.

Chemistry - A European Journal , cilt.30, sa.47, 2024 (SCI-Expanded, Scopus)

4. Insights into Reaction Mechanisms in Liquid Metals from Density Functional Theory: CH4 Pyrolysis in BiNiX (X = Cu, Al) Molten Metals as a Case Study

Erbasan A., TOFFOLİ H., Toffoli D., GÖKALP İ., KARDAŞ G., ÇELİK G.

ACS Applied Energy Materials , cilt.7, sa.8, ss.3220-3233, 2024 (SCI-Expanded, Scopus)

5. A Classical Molecular Dynamics Study of the Effect of the Atomic Force Microscope Tip Shape, Size and Deformation on the Tribological Properties of the Graphene/Au(111) Interface

Maden C., TOFFOLİ H., Toffoli D.

Lubricants , cilt.12, sa.2, 2024 (SCI-Expanded, Scopus)

6. Polymer interfaces with carbon nanostructures: First principles density functional theory and molecular dynamics study of polyetheretherketone adsorption on graphene and nanotubes

Toraman G., Sert E., Gulasik H., Toffoli D., TOFFOLİ H., GÜRSES E.

COMPUTATIONAL MATERIALS SCIENCE , cilt.191, 2021 (SCI-Expanded, Scopus)

7. First-principles investigation of CO and CO2 adsorption on gamma-Al2O3 supported monoatomic and diatomic Pt clusters

Sensoy M. G., Ustunel H., Toffoli D.

APPLIED SURFACE SCIENCE , cilt.499, 2020 (SCI-Expanded, Scopus) Sürdürülebilir Kalkınma

8. Nanotribological Properties of the h-BN/Au(111) Interface: A DFT Study

Baksi M., Toffoli D., GÜLSEREN O., Ustunel H.

JOURNAL OF PHYSICAL CHEMISTRY C , cilt.123, sa.46, ss.28411-28418, 2019 (SCI-Expanded, Scopus)

9. Combined effect of point defects and layer number on the adsorption of benzene and toluene on graphene

Akay T. I., Toffoli D., TOFFOLİ H.

APPLIED SURFACE SCIENCE , cilt.480, ss.1063-1069, 2019 (SCI-Expanded, Scopus)

10. Instability of a Noncrystalline NaO2 Film in Na-O-2 Batteries: The Controversial Effect of the RuO2 Catalyst

Tovini M. F., Hong M., Park J., Demirtas M., Toffoli D., Ustunel H., et al.

JOURNAL OF PHYSICAL CHEMISTRY C , cilt.122, sa.34, ss.19678-19686, 2018 (SCI-Expanded, Scopus)

11. Effect of Platinum, Gold, and Potassium Additives on the Surface Chemistry of CdI2-Antitype Mo2C

Dernirtas M., Ustunel H., Toffoli D.

ACS OMEGA , cilt.2, sa.11, ss.7976-7984, 2017 (SCI-Expanded, Scopus)

12. Electronic properties of the boroxine-gold interface: evidence of ultra-fast charge delocalization

Toffoli D., Stredansky M., Feng Z., Balducci G., Furlan S., Stener M., et al.

CHEMICAL SCIENCE , cilt.8, sa.5, ss.3789-3798, 2017 (SCI-Expanded, Scopus)

13. Structural and electronic properties of bulk and low-index surfaces of zincblende PtC

Sensoy M. G., Toffoli D., TOFFOLİ H.

JOURNAL OF PHYSICS-CONDENSED MATTER , cilt.29, sa.12, 2017 (SCI-Expanded, Scopus)

14. Comparative Analysis of Reactant and Product Adsorption Energies in the Selective Oxidative Coupling of Alcohols to Esters on Au(111)

Senozan S., TOFFOLİ H., Karatok M., Vovk E. I., Shah A. A., ÖZENSOY E., et al.

TOPICS IN CATALYSIS , cilt.59, ss.1383-1393, 2016 (SCI-Expanded, Scopus)

15. Multiscale Self-Assembly of Silicon Quantum Dots into an Anisotropic Three-Dimensional Random Network

İlday S. K., İlday F. Ö., Huebner R., Prosa T. J., Martin I., Nogay G., et al.

NANO LETTERS , cilt.16, ss.1942-1948, 2016 (SCI-Expanded, Scopus)

16. Active role of the support in NOx storage and reductioncatalytic systems

Tek M., TOFFOLİ H., Toffoli D.

APPLIED SURFACE SCIENCE , cilt.355, ss.1295-1305, 2015 (SCI-Expanded, Scopus)

17. Covalent and noncovalent functionalization of pristine and defective graphene by cyclohexane and dehydrogenated derivatives

Sayin C. S., Toffoli D., TOFFOLİ H.

APPLIED SURFACE SCIENCE , cilt.351, ss.344-352, 2015 (SCI-Expanded, Scopus)

18. Understanding the Effects of Ion-Exchange in Titanosilicate ETS-10: A Joint Theoretical and Experimental Study

Koc M., Galioglu S., Toffoli D., TOFFOLİ H., AKATA KURÇ B.

JOURNAL OF PHYSICAL CHEMISTRY C , cilt.118, sa.47, ss.27281-27291, 2014 (SCI-Expanded, Scopus)

19. Bis(triisopropylsilylethynyl)pentacene/Au(111) Interface: Coupling, Molecular Orientation, and Thermal Stability

Gnoli A., Ustunel H., TOFFOLI D., Yu L., Catone D., Turchini S., et al.

JOURNAL OF PHYSICAL CHEMISTRY C , cilt.118, sa.39, ss.22522-22532, 2014 (SCI-Expanded, Scopus)

20. Electrochromic properties of multicolored novel polymer synthesized via combination of benzotriazole and N-functionalized 2,5-di(2-thienyl)-1H-pyrrole units

Rende E., Kilic C. E., Udum Y. A., Toffoli D., TOPPARE L. K.

ELECTROCHIMICA ACTA , cilt.138, ss.454-463, 2014 (SCI-Expanded, Scopus)

21. Insights into surface-adsorbate interactions in corrosion inhibition processes at the molecular level

ÖZCAN M., Toffoli D., Ustunel H., DEHRİ İ.

CORROSION SCIENCE , cilt.80, ss.482-486, 2014 (SCI-Expanded, Scopus)

22. Ab initio potential energy and dipole moment surfaces of the F-(H2O) complex

Kamarchik E., Toffoli D., Christiansen O., Bowman J. M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY , cilt.119, ss.59-62, 2014 (SCI-Expanded, Scopus)

23. First principles investigation of NO2 and SO2 adsorption on gamma-Al2O3 supported mono- and diatomic metal clusters

Artuc Z., Ustunel H., Toffoli D.

RSC ADVANCES , cilt.4, sa.89, ss.48492-48506, 2014 (SCI-Expanded, Scopus)

24. Multiphoton core ionization dynamics of polyatomic molecules

Toffoli D., Decleva P.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS , cilt.46, sa.14, 2013 (SCI-Expanded, Scopus)

25. Further investigation of intramolecular H-bonding in benzimidazole and EDOT containing monomer

Nurioglu A. G., Akpinar H., Kanik F. E., Toffoli D., TOPPARE L. K.

JOURNAL OF ELECTROANALYTICAL CHEMISTRY , cilt.693, ss.23-27, 2013 (SCI-Expanded, Scopus)

26. Density functional theory for molecular multiphoton ionization in the perturbative regime

Toffoli D., Decleva P.

JOURNAL OF CHEMICAL PHYSICS , cilt.137, sa.13, 2012 (SCI-Expanded, Scopus)

27. First-Principles Investigation of NOx and SOx Adsorption on Anatase-Supported BaO and Pt Overlayers

Hummatov R., GÜLSEREN O., ÖZENSOY E., Toffoli D., TOFFOLİ H.

JOURNAL OF PHYSICAL CHEMISTRY C , cilt.116, sa.10, ss.6191-6199, 2012 (SCI-Expanded, Scopus)

28. Computational characterization of the HOMO-2 photoemission intensity oscillations in C-60

Toffoli D., Stener M., Fronzoni G., Decleva P.

CHEMICAL PHYSICS LETTERS , cilt.516, ss.154-157, 2011 (SCI-Expanded, Scopus)

29. Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H2O) complex

Toffoli D., Sparta M., Christiansen O.

CHEMICAL PHYSICS LETTERS , cilt.510, ss.36-41, 2011 (SCI-Expanded, Scopus)

30. Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone

Toffoli D., Sparta M., Christiansen O.

MOLECULAR PHYSICS , cilt.109, sa.5, ss.673-685, 2011 (SCI-Expanded, Scopus)

31. The valence electronic structure and conformational flexibility of epichlorohydrin

Stranges S., Alagia M., Decleva P., Stener M., Fronzoni G., Toffoli D., et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS , cilt.13, sa.27, ss.12517-12528, 2011 (SCI-Expanded, Scopus)

32. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

Sparta M., Hansen M. B., Matito E., Toffoli D., Christiansen O.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.6, sa.10, ss.3162-3175, 2010 (SCI-Expanded, Scopus)

33. Strong oscillations in the nondipole corrections to the photoelectron angular distributions from C-60

Toffoli D., Decleva P.

PHYSICAL REVIEW A , cilt.81, sa.6, 2010 (SCI-Expanded, Scopus)

34. Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method

Seidler P., Hansen M. B., Gyorffy W., Toffoli D., Christiansen O.

JOURNAL OF CHEMICAL PHYSICS , cilt.132, sa.16, 2010 (SCI-Expanded, Scopus)

35. New Formulation and Implementation of Vibrational Self-Consistent Field Theory

Hansen M. B., Sparta M., Seidler P., Toffoli D., Christiansen O.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.6, sa.1, ss.235-248, 2010 (SCI-Expanded, Scopus)

36. Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations

Sparta M., Hoyvik I., Toffoli D., Christiansen O.

JOURNAL OF PHYSICAL CHEMISTRY A , cilt.113, sa.30, ss.8712-8723, 2009 (SCI-Expanded, Scopus)

37. A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids

Matito E., Toffoli D., Christiansen O.

JOURNAL OF CHEMICAL PHYSICS , cilt.130, sa.13, 2009 (SCI-Expanded, Scopus)

38. Nondipolar effects in the photoionization dynamics of carbon tetrafluoride

Toffoli D., Decleva P.

PHYSICAL REVIEW A , cilt.78, sa.6, 2008 (SCI-Expanded, Scopus)

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