Convergence of the multicenter B-spline DFT approach for the continuum

Daniele Toffoli, Mauro Stener, G. Fronzoni, +1

Chemical Physics

Numerical AnalysisSpectral TheoryEngineeringPhysicsFourier Analysis +4

Similarities and Differences between Cobalamins and Cobaloximes. Accurate Structural Determination of Methylcobalamin and of LiCl- and KCl-Containing Cyanocobalamins by Synchrotron Radiation

Lucio Randaccio, Michela Furlan, Silvano Geremia, +3

Inorganic Chemistry

Crystal StructureEngineeringKcl-containing CyanocobalaminsChemistryCn Axial Ligand +16

An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules

Manuel Sparta, Daniele Toffoli, Ove Christiansen

Theoretical Chemistry Accounts

EngineeringPotential Energy SurfacesNatural SciencesApplied PhysicsPhysical Chemistry +9

New Formulation and Implementation of Vibrational Self-Consistent Field Theory

Mikkel Bo Hansen, Manuel Sparta, Peter Seidler, +2

Journal of Chemical Theory and Computation

Numerical AnalysisReduced Order ModelingNew FormulationEngineeringVibrational Modes +15

Insights into surface–adsorbate interactions in corrosion inhibition processes at the molecular level

Muzaffer Özcan, Daniele Toffoli, Hande Üstünel, +1

Corrosion Science

Materials ScienceChemical EngineeringEngineeringCorrosionSurface Science +8

Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates

Daniele Toffoli, Jacob Kongsted, Ove Christiansen

The Journal of Chemical Physics

Molecular Property SurfaceEngineeringComputational ChemistryChemistryNormal Coordinates +18

Time dependent density functional photoionization of CH4, NH3, H2O and HF

Mauro Stener, G. Fronzoni, Daniele Toffoli, +1

Chemical Physics

Chemical EngineeringEngineeringPhotochemistryNatural SciencesMechanistic Photochemistry +6

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

Manuel Sparta, Mikkel Bo Hansen, Eduard Matito, +2

Journal of Chemical Theory and Computation

Numerical AnalysisEngineeringMechanical EngineeringVibrational CalculationsComputational Chemistry +17

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

Manuel Sparta, Ida‐Marie Høyvik, Daniele Toffoli, +1

The Journal of Physical Chemistry A

EngineeringMechanical EngineeringMultiresolution ProcedureComputational ChemistryStructural Optimization +25

Formaldehyde Selectivity in Methanol Partial Oxidation on Silver: Effect of Reactive Oxygen Species, Surface Reconstruction, and Stability of Intermediates

Mustafa Karatok, Mehmet Gökhan Şensoy, Evgeny I. Vovk, +3

ACS Catalysis

EngineeringOxidation ResistanceMethanolChemistryCatalyst Activation +17