Itai Panas

2024

Stress-corrosion cracking sensitization by hydrogen upon oxidation of nickel-base alloys by water – An experiment-guided first-principles study

2023

Towards in silico mining for superconductors – Cutting the Gordian knot

2023

Bonding between π-Conjugated Polycations and Monolayer Graphene: Decisive Role of Anions

2022

Pt accelerated coarsening of A15 precipitates in Cr-Si alloys

On Water Induced Sensitization of Ni (Fe,Cr) alloys towards Stress Corrosion Cracking in LWR Piping from 1st Principles Modelling

On aliovalent cations control of α-alumina growth on doped and undoped NiAl

2020

Evidence for Electron Transfer between Graphene and Non-Covalently Bound pi-Systems

2020

Reactive Element Effects in High-Temperature Alloys Disentangled

Insights into the zinc effect on radio-cobalt deposition on stainless steel piping surfaces under BWR conditions from experiment guided 1st principles modelling

2019

Impact of Grain Boundary Density on Oxide Scaling Revisited

Oxidation Driven Permeation of Iron Oxide Scales by Chloride from Experiment Guided First-Principles Modeling

Interplay of water and reactive elements in oxidation of alumina-forming alloys

2018

Transition metal attenuated mechanism for protective alumina formation from first principles

Role of potassium in the enhancement of the catalytic activity of calcium oxide towards tar reduction

Design strategy of a graphene based bio-sensor for glucose

Chemical state and atomic scale environment of nickel in the corrosion layer of irradiated Zircaloy-2 at a burn-up around 45 MWd/kg

2017

Enhanced Manifold of States Achieved in Heterostructures of Iron Selenide and Boron-Doped Graphene

Towards multifunctional coating in the boron-doped graphene/copper system

Surface Reaction and Transport in Oxides Formed on FeCrAl Alloys in High Temperature Nitridation Environments

2017

Fates of Hydrogen During Alumina Growth Below Yttria Nodules in FeCrAl(RE) at Low Partial Pressures of Water

Possible origin and roles of nano-porosity in ZrO2 scales for hydrogen pick-up in Zr alloys

2017

Properties of Alumina/Chromia Scales in N2-Containing Low Oxygen Activity Environment Investigated by Experiment and Theory

2017

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

2016

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

2015

A Tale of Two Entangled Instabilities—The Dual Role of δ-O in HgBa2Can-1CunO2(n+1)+δ

Toward a Comprehensive Mechanistic Understanding of Hydrogen Uptake in Zirconium Alloys by Combining Atom Probe Analysis With Electronic Structure Calculations

2014

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

2014

Confinement dependence of electro-catalysts for hydrogen evolution from water splitting

Validation of binuclear descriptor for mixed transition metal oxide supported electrocatalytic water oxidation

Water Oxidation on MnOx and IrOx: Why Similar Performance?

2013

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

2011

Particle-hole symmetry breaking in the pseudogap state of Pb0.55Bi1.5Sr1.6La0.4CuO6+δ: A quantum chemical perspective

Switching on the Electrocatalytic Ethene Epoxidation on Nanocrystalline RuO(2).

Hydroxide Oxidation and Peroxide Formation at Embedded Binuclear Transition Metal Sites; TM=Cr, Mn, Fe, Co

Electrocatalytic Oxygen Evolution from Water on a Mn(III-V) Dimer Model Catalyst - A DFT Perspective

Single Atom Hot-Spots at Au-Pd Nanoalloys for Electrocatalytic H2O2 Production

Activation Energies in Computational Chemistry - A case study

Super-Atom Representation of High-TC Superconductivity

Protective performances of two anti-graffiti treatments towards sulfite and sulfate formation in SO2 polluted model environment

2010

Quantum chemical formulation of high-Tc superconductivity applied to α-FeSe

Insights into early hydration of Portland limestone cement from infrared spectroscopy and isothermal calorimetry

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

Quantum Chemical Modeling of Propene and Butene Epoxidation with Hydrogen Peroxide

NO2 dissociation on Ag(111) revisited by theory

Structure of Proton-Conducting Alkali Thio-Hydroxogermanates

Paralinear Oxidation of Chromium in O2 + H2O Environment at 600–700 °C

Properties of a bio-photovoltaic nano-device

Chemical-to-Mechanical Energy Conversion in Biomacromolecular Machines: A Plasmon and Optimum Control Theory for Directional Work. 1. General Considerations

Determination of the cd-bearing phases in municipal solid waste and Biomass single fly ash particles using SR-mu XRF Spectroscopy

Conservation and Maintenance of Modern Urban Architecture: The need for Long-term Maintenance and Sustainable Management of Metropolitan Housing Areas

Quantum chemical Modeling of ethene epoxidation with hydrogen peroxide: The effect of microsolvation with water

Quantum chemical modelling of oxygen reduction on cobalt hydroxide and oxyhydroxide

A mechanistic investigation of ethylene oxide hydrolysis to ethanediol

Antagonistic effect of superplasticizer and colloidal nano-silica in the hydration of Alite and Belite pastes

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.

Ultraviolet driven negative current and rectifier effect in self-assembled green fluorescent protein device

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.

Breakdown of the protective oxide on 11 % Cr steel at high temperature in the presence of water vapor and oxygen, the influence of chromium vaporization

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

Surface properties of alkaline earth metal oxides

Chromic acid evaporation upon exposure of Cr2O3(S) to H2O(g) and O-2(g) - mechanism from first principles

Accelerating effects of collodial nano-silica for benificial calcium-silicate-hydrate formation in cement

Characterization of NOx species adsorbed on BaO: Experiment and theory

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

Water adsorption and hydrolysis in the Si2O4, P2O5 and P4O10 systems - essential roles of the phosphate system in biosynthesis

Competing pathways for MgO, CaO, SrO, and BaO nanocluster growth

A DFT Study on CO Oxidation over Co3O4

Hydrolysis, solvation, and reduction of SO3, S2O6, ClO3(OH), Cl2O7, and ArO4-relating chemical properties to the instability of S=O, Cl=O, and Ar=O groups

Water adsorption and hydrolysis on molecular Al oxides and hydroxides - solvation versus cluster formation

Limiting properties of (MgO)(n) and (CaO)(n) clusters

Reaction enthalpies for the hydrolysis of 3p, 4p and early 3d oxide bridges - how unique are the oligophosphates?

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

Characterizations of (NO)(3)- and N3O2- molecular anions

Local signatures of high-T-c superconductivity - Possible origin of the pseudogap

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

Promoting effects of Na and Fe impurities on the catalytic activity of CaO in the reduction of NO by CO and H-2

Pressure effect in the Hg-based superconductors: A structural study

Study of the reduction and reoxidation of a CaO surface

Effective dynamic correlation in multiconfigurational wave-function calculations on atoms and molecules

On the superconductivity in (Sr, Ca)(14)Cu24O41 - Towards a chemical standard model

N2O2, N2O2- and N2O22-: structures, energetics and N-N bonding

Structures and stabilities of some neutral and anionic (NO)(n)H-m based compounds (n=2-8, m=0-2)

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

Possible electronic properties in high-T-c superconducting cuprates from cluster calculations

Possible influences of ionic charges, radii, softness and magnetic impurities on the superconductivity in cuprates

In situ IR study on the initial sulphition and carbonation of Ca(OH)(2) and CaO by SO2 polluted air

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

MODEL STUDY OF THE 1ST STEPS IN THE DETERIORATION OF CALCAREOUS STONE .3. MANGANESE AND IRON-MEDIATED SULFATION OF NATURAL STONE

2 HYPOTHETICAL STRUCTURES OF SOLID FCN

MODEL STUDY OF THE 1ST STEPS IN THE DETERIORATION OF CALCAREOUS STONE .2. SULFATE FORMATION ON CALCITE

MODEL STUDY OF THE 1ST STEPS IN THE DETERIORATION OF CALCAREOUS STONE .1. INITIAL SURFACE SULFITE FORMATION ON CALCITE

Abstraction of preadsorbed oxygen from CaO(100) by carbon monoxide

THEORETICAL MOLECULAR DIPOLE-MOMENT DERIVATIVES IN SOLID HCN

PAULI REPULSION AND DISPERSION INTERACTION IN THE SELF-CONSISTENT CRYSTAL-FIELD CONCEPT APPLIED TO THE STRUCTURES OF SOLID HCN

N2O adsorption and decomposition at a CaO (100) surface studied by means of theory

ANALYSIS OF THE INTERMOLECULAR INTERACTIONS IN THE FCN DIMER

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

PROPERTIES OF MOLECULAR-CRYSTALS BY MEANS OF THEORY

A SELF-CONSISTENT CRYSTAL-FIELD APPROACH TO THE STRUCTURES OF MOLECULAR-CRYSTALS APPLIED TO SOLID HCN

A FRAGMENT MULTIPOLE APPROACH TO LONG-RANGE COULOMB INTERACTIONS IN HARTREE-FOCK CALCULATIONS ON LARGE SYSTEMS

2-ELECTRON INTEGRALS AND INTEGRAL DERIVATIVES REVISITED

ABINITIO METHODS FOR LARGE SYSTEMS

VIBRATIONAL MOTION AND GEOMETRICAL STRUCTURE IN ADSORBED CO STUDIED BY CORE LEVEL PHOTOELECTRON-SPECTROSCOPY

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)

THE NATURE OF THE SURFACE CHEMICAL-BOND - A COMPARISON BETWEEN THE MOLECULAR AND SOLID-STATE PICTURES

The Mechanism for H2 Dissociation on Transition Metal Clusters and Surfaces

MECHANISM FOR H-2 DISSOCIATION ON TRANSITION-METAL CLUSTERS AND SURFACES

A COMPARISON OF THE ON-TOP DISSOCIATION OF H-2 ON NI(100) AND CU(100)

A THEORETICAL-STUDY OF THE PEROXO AND SUPEROXO FORMS OF MOLECULAR-OXYGEN ON METAL-SURFACES

The mechanism for the O2 dissociation on Ni(100)

COMPARISON OF THE BINDING OF CARBON, NITROGEN, AND OXYGEN-ATOMS TO SINGLE NICKEL ATOMS AND TO NICKEL SURFACES

A THEORETICAL-STUDY OF THE PEROXO AND SUPEROXO FORMS OF MOLECULAR-OXYGEN ON METAL-SURFACES

MODEL STUDIES OF THE CHEMISORPTION OF HYDROGEN AND OXYGEN ON NICKEL SURFACES .2. ATOMIC CHEMISORPTION ON NI(100)

ON THE CLUSTER CONVERGENCE OF CHEMISORPTION ENERGIES

Ab initio investigation of methyl adsorption on Ni(111)

MODEL STUDIES OF THE CHEMISORPTION OF HYDROGEN AND OXYGEN ON CU(100)

MODEL STUDIES OF THE CHEMISORPTION OF HYDROGEN AND OXYGEN ON NICKEL SURFACES .1. THE DESIGN OF A ONE-ELECTRON EFFECTIVE CORE POTENTIAL WHICH INCLUDES 3D RELAXATION EFFECTS

Accurate Studies on the Structures and Reactivities of Transition Metal Complexes and Clusters

NUCLEAR-SPIN RELAXATION STUDY OF HYDROGEN-BONDING IN SOLUTIONS OF QUINUCLIDINE