Itai Panas
Dr. Itai Panas is Professor in Theoretical Chemistry at the Division for Chemical and Biological Engineering.
In his research he employs and develops quantum chemical conceptual tools to study a wide variety of systems in the fields of heterogeneous catalysis, and electro-catalysis on nano-particles as well as corrosion, cement chemistry, molecular crystals and superconductors. He has contributed efficient accurate formulations of intermolecular interactions, and strategies to merge density functional theory with wave function based quantum chemistry.
Itai is currently main supervisor for three PhD students.
Itai was Swedish Research Council Senior Researcher during 1998-2004.
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Showing 164 publications
Formation of pure zirconium islands inside c-component loops in high-burnup fuel cladding
Towards in silico mining for superconductors – Cutting the Gordian knot
Bonding between π-Conjugated Polycations and Monolayer Graphene: Decisive Role of Anions
Pt accelerated coarsening of A15 precipitates in Cr-Si alloys
On aliovalent cations control of α-alumina growth on doped and undoped NiAl
Evidence for Electron Transfer between Graphene and Non-Covalently Bound pi-Systems
Reactive Element Effects in High-Temperature Alloys Disentangled
Impact of Grain Boundary Density on Oxide Scaling Revisited
Interplay of water and reactive elements in oxidation of alumina-forming alloys
Transition metal attenuated mechanism for protective alumina formation from first principles
Design strategy of a graphene based bio-sensor for glucose
Enhanced Manifold of States Achieved in Heterostructures of Iron Selenide and Boron-Doped Graphene
Towards multifunctional coating in the boron-doped graphene/copper system
Possible origin and roles of nano-porosity in ZrO2 scales for hydrogen pick-up in Zr alloys
Oxygen Vacancy Formation, Mobility, and Hydrogen Pick-up during Oxidation of Zirconium by Water
The Bifurcation Point of the Oxygen Reduction Reaction on Au-Pd Nanoalloys
Bridging model and real catalysts: general discussion
Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene
Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene
Possible Socket-Plug Standard Connection for Functionalized Graphene – Validation by DFT
Catalyst design from theory to practice: general discussion
A Tale of Two Entangled Instabilities—The Dual Role of δ-O in HgBa2Can-1CunO2(n+1)+δ
On the fate of hydrogen during zirconium oxidation by water: Effect of oxygen dissolution in α-Zr
Monitoring Early Hydration of Cement by Ex Situ and In Situ ATR-FTIR – a Comparative Study
Confinement dependence of electro-catalysts for hydrogen evolution from water splitting
Water Oxidation on MnOx and IrOx: Why Similar Performance?
Impact of Additives on Zirconium Oxidation by Water: Mechanistic insights from first principles
Revisiting the Redox Properties of Hydrous Iridium Oxide Films in the Context of Oxygen Evolution
Superatom Representation of High-TC Superconductivity
Potential Dependent Structural Memory Effects in Au-Pd Nanoalloys
Switching on the Electrocatalytic Ethene Epoxidation on Nanocrystalline RuO(2).
Activation Energies in Computational Chemistry - A case study
Single Atom Hot-Spots at Au-Pd Nanoalloys for Electrocatalytic H2O2 Production
Electrocatalytic Oxygen Evolution from Water on a Mn(III-V) Dimer Model Catalyst - A DFT Perspective
Super-Atom Representation of High-TC Superconductivity
Quantum chemical formulation of high-Tc superconductivity applied to α-FeSe
Oxidation of Small Silver Clusters: A Density Functional Theory Study
Early hydration and setting of Portland cement monitored by IR, SEM and Vicat techniques
Ab initio molecular dynamics calculations of H2O on BaO(001)
DR-FTIR method for the study of early hydration of cement
NO2 dissociation on Ag(111) revisited by theory
Structure of Proton-Conducting Alkali Thio-Hydroxogermanates
Quantum Chemical Modeling of Propene and Butene Epoxidation with Hydrogen Peroxide
Paralinear Oxidation of Chromium in O2 + H2O Environment at 600–700 °C
Properties of a bio-photovoltaic nano-device
Quantum chemical modelling of oxygen reduction on cobalt hydroxide and oxyhydroxide
A mechanistic investigation of ethylene oxide hydrolysis to ethanediol
Quantum chemical modelling of ethene epoxidation with hydrogen peroxide—role of catalytic sites
On Mechanism of Enhanced Fluorescence in Green Fluorescent Protein
Quantum chemical modeling of the reduction of quinones.
Theoretical investigation of linalool oxidation.
Fundamental aspects of NOx adsorption on BaO
Quantum chemical modelling of the rate determining step for oxygen reduction on quinones.
The nature of NOx species on BaO(100): An ab initio molecular dynamics study
Vortex rings in pure water under static external electric field
Toward a Realistic Description of NOxStorage in BaO: The Aspect of BaCO3
X-ray fluorescence tomography of individual municipal solid waste and biomass fly ash particles
NOx storage on BaO: theory and experiment
Efflorescence on thin sections of calcareous stones
Model study of initial adsorption of SO2 on calcite and dolomite
Characterization of NOx species adsorbed on BaO: Experiment and theory
Surface properties of alkaline earth metal oxides
Signatures of a drying SiO2(H2O)x gell from Raman spectroscopy and quantum chemistry
NOx storage on BaO(100) surface from first principles: a two channel scenario
Competing pathways for MgO, CaO, SrO, and BaO nanocluster growth
A DFT Study on CO Oxidation over Co3O4
Limiting properties of (MgO)(n) and (CaO)(n) clusters
Chemical analysis of the superconducting cuprates by means of theory
Possible metallicity in SiO and GeO solids
Hydrolysis on transition metal oxide clusters and the stabilities of M-O-M bridges
Water adsorption and hydrolysis on molecular transition metal oxides and oxyhydroxides
Infrared spectra of (NO)(2)(+), (NO)(2)(-), and (NO)(3)(-) trapped in solid neon
Structure, bonding and formation of molecular germanium oxides, hydroxides and oxyhydroxides
Transition metal complexes with (NO)(3)(-) anions
Quantum chemical formulation of high-T-C superconductivity
Microscopic theory for high-T-c superconductivity
A further study of the products of scandium and dioxygen reactions
Effects of O-2 on the reduction of NO over prereduced CaO surfaces: A mechanistic understanding
Local signatures of high-T-c superconductivity - Possible origin of the pseudogap
Characterizations of (NO)(3)- and N3O2- molecular anions
Structure, bonding and redox properties of scandium oxide clusters, a model study
Spectroscopic Properties of the High-Tc Materials by the Ab Initio Quantum Chemistry Paradigm
Activation energy of calcination by means of a temperature programmed reaction technique
Kinetic study of heterogeneous oxygen-exchange reactions and bulk self-diffusion of oxygen
High-T-c SC and CMR made chemically intuitive
Surface complexes of nitric oxide: adsorption of anionic NO and N2O2 on CaO
Infrared spectra of cis and trans-(NO)(2)(-) anions in solid argon
Pressure effect in the Hg-based superconductors: A structural study
Study of the reduction and reoxidation of a CaO surface
On the superconductivity in (Sr, Ca)(14)Cu24O41 - Towards a chemical standard model
Structures and stabilities of some neutral and anionic (NO)(n)H-m based compounds (n=2-8, m=0-2)
N2O2, N2O2- and N2O22-: structures, energetics and N-N bonding
Molecular adsorption to metal particles by applying the image charge method to CO, NH3 and pyridine
A Coulomb hole approach to the binding in Cr-2
In situ IR study on the initial sulphition and carbonation of Ca(OH)(2) and CaO by SO2 polluted air
Possible electronic properties in high-T-c superconducting cuprates from cluster calculations
MECHANISMS FOR MOLECULAR-OXYGEN DESORPTION FROM THE CAO(100) SURFACE
PRACTICAL EXPRESSIONS FOR THE 2-CENTER MULTIPOLE EXPANSION OF R(12)(-1)
ASPECTS OF DENSITY-FUNCTIONAL THEORY IN AB-INITIO QUANTUM-CHEMISTRY - EXTERNAL CORRELATION FOR FREE
2 HYPOTHETICAL STRUCTURES OF SOLID FCN
Abstraction of preadsorbed oxygen from CaO(100) by carbon monoxide
THEORETICAL MOLECULAR DIPOLE-MOMENT DERIVATIVES IN SOLID HCN
N2O adsorption and decomposition at a CaO (100) surface studied by means of theory
PROPERTIES OF MOLECULAR-CRYSTALS BY MEANS OF THEORY
STRUCTURES OF SOME HYDROGEN-BONDED MOLECULAR CLUSTERS FROM AB-INITIO HARD-SPHERES ELECTROSTATICS
ON THE SOLID-STATE OF HYDROGEN-FLUORIDE - A SELF-CONSISTENT CRYSTAL-FIELD STUDY
ANALYSIS OF THE INTERMOLECULAR INTERACTIONS IN THE FCN DIMER
2-ELECTRON INTEGRALS AND INTEGRAL DERIVATIVES REVISITED
ABINITIO METHODS FOR LARGE SYSTEMS
A THEORETICAL-STUDY OF CHX CHEMISORPTION ON THE NI(100) AND NI(111) SURFACES
ELECTRONIC AND GEOMETRIC STRUCTURE OF THE CUN CLUSTER ANIONS (N-LESS-THAN-OR-EQUAL-TO-10)
A COMPARISON OF THE ON-TOP DISSOCIATION OF H-2 ON NI(100) AND CU(100)
The Mechanism for H2 Dissociation on Transition Metal Clusters and Surfaces
MECHANISM FOR H-2 DISSOCIATION ON TRANSITION-METAL CLUSTERS AND SURFACES
A THEORETICAL-STUDY OF THE PEROXO AND SUPEROXO FORMS OF MOLECULAR-OXYGEN ON METAL-SURFACES
The mechanism for the O2 dissociation on Ni(100)
Ab initio investigation of methyl adsorption on Ni(111)
A THEORETICAL-STUDY OF THE PEROXO AND SUPEROXO FORMS OF MOLECULAR-OXYGEN ON METAL-SURFACES
ON THE CLUSTER CONVERGENCE OF CHEMISORPTION ENERGIES
MODEL STUDIES OF THE CHEMISORPTION OF HYDROGEN AND OXYGEN ON CU(100)
Accurate Studies on the Structures and Reactivities of Transition Metal Complexes and Clusters
NUCLEAR-SPIN RELAXATION STUDY OF HYDROGEN-BONDING IN SOLUTIONS OF QUINUCLIDINE
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Showing 8 research projects
Water in "Green" Cementitious Materials
Superior Accident Tolerant Fuel via Enhanced Technology (SAFETY)
Superior Accident Tolerant Fuel via Enhanced Technology (SAFETY)
Bordopad grafen för användning inom katalys och för biosensorer
Electrocatalytic Model for Control of Transport in Oxide Grain Boundaries
Utilization of the superatom concept in search of higher critical temperature superconductivity
Hydrogen pick-up in zirconium alloys