Itai Panas

Professor at Department of Chemical and Biological Engineering, Environmental Inorganic Chemistry

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.

Source: chalmers.se

Projects

2011–2015

Hydrogen pick-up in zirconium alloys

Hans-Olof Andrén Department of Applied Physics, Materials Microstructure
Gustav Sundell Department of Applied Physics, Materials Microstructure
Mikaela Lindgren Department of Chemical and Biological Engineering, Environmental Inorganic Chemistry
Mattias Thuvander Department of Applied Physics, Materials Microstructure
Itai Panas Department of Chemical and Biological Engineering, Environmental Inorganic Chemistry
Westinghouse Electric Sweden AB

There might be more projects where Itai Panas participates, but you have to be logged in as a Chalmers employee to see them.

Publications

2017

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

Valentina Cantatore, Itai Panas,
Carbon. Vol. ASAP (ASAP), p. ASAP
Scientific journal article - peer reviewed
2017

Oxygen Vacancy Formation, Mobility, and Hydrogen Pick-up during Oxidation of Zirconium by Water

Mikaela Lindgren, Itai Panas,
Oxidation of Metals. Vol. ASAP (ASAP), p. ASAP
Scientific journal article - peer reviewed
2017

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

Christine Geers, Vedad Babic, Seyedeh Nooshin Mortazavi et al
Oxidation of Metals. Vol. ASAP (ASAP), p. ASAP
Scientific journal article - peer reviewed
2016

Catalyst design from theory to practice: general discussion

Charles Campbell, Rutger van Santen, Michail Stamatakis et al
Faraday Discussions: Designing New Heterogeneous Catalysts. Vol. 188, p. 279-307
Conference paper - peer reviewed
2016

Bridging model and real catalysts: general discussion

Charles Campbell, Michael Bowker, Michail Stamatakis et al
Faraday Discussions: Designing New Heterogeneous Catalysts. Vol. 188, p. 565-589
Conference paper - peer reviewed
2016

Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene

Valentina Cantatore, Itai Panas,
Journal of Chemical Physics. Vol. 144 (15)
Scientific journal article - peer reviewed
2016

Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene

Valentina Cantatore, Itai Panas,
Journal of Chemical Physics. Vol. 144, p. 151102
Scientific journal article - peer reviewed
2016

Possible Socket-Plug Standard Connection for Functionalized Graphene – Validation by DFT

Valentina Cantatore, Itai Panas,
Carbon. Vol. 104, p. 40-46
Scientific journal article - peer reviewed
2016

The Bifurcation Point of the Oxygen Reduction Reaction on Au-Pd Nanoalloys

Jakub Staszak-Jirkovský, Elisabet Ahlberg, Itai Panas et al
Faraday discussions. Vol. 188, p. 257-278
Scientific journal article - peer reviewed
2015

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

Itai Panas,
Entropy. Vol. 17 (10), p. 6765-6782
Scientific journal article - peer reviewed
2015

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

Mikaela Lindgren, Gustav Sundell, Itai Panas et al
ASTM 17th International Symposium on Zirconium in the Nuclear Industry, Hyderabad, Andhra Pradesh, India, 3-7 February 2013. Vol. STP 1543, p. 515-539
Conference paper - peer reviewed
2014

Monitoring Early Hydration of Cement by Ex Situ and In Situ ATR-FTIR – a Comparative Study

Rikard Ylmén, Ulf Jäglid, Itai Panas et al
Journal of The American Ceramic Society. Vol. 97 (11), p. 3669-3675
Scientific journal article - peer reviewed
2014

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

Mikaela Lindgren, Itai Panas,
Beilstein Journal of Nanotechnology. Vol. 5, p. 195–201
Scientific journal article - peer reviewed
2014

On the fate of hydrogen during zirconium oxidation by water: Effect of oxygen dissolution in α-Zr

Mikaela Lindgren, Itai Panas,
RSC Advances. Vol. 4 (22), p. 11050-11058
Scientific journal article - peer reviewed
2013

Impact of Additives on Zirconium Oxidation by Water: Mechanistic insights from first principles

Mikaela Lindgren, Itai Panas,
RSC Advances. Vol. 3 (44), p. 21613-21619
Scientific journal article - peer reviewed
2013

Revisiting the Redox Properties of Hydrous Iridium Oxide Films in the Context of Oxygen Evolution

Patrick Steegstra, Michael Busch, Itai Panas et al
Journal of Physical Chemistry C. Vol. 117 (40), p. 20975-20981
Scientific journal article - peer reviewed
2013

Water Oxidation on MnOx and IrOx: Why Similar Performance?

Michael Busch, Elisabet Ahlberg, Itai Panas et al
Journal of Physical Chemistry C. Vol. 117 (1), p. 288-292
Scientific journal article - peer reviewed
2013

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

Michael Busch, Elisabet Ahlberg, Itai Panas et al
Catalysis Today. Vol. 202, p. 114-119
Scientific journal article - peer reviewed
2012

Superatom Representation of High-TC Superconductivity

Itai Panas,
Physica C: Superconductivity. Vol. 480, p. 137-143
Scientific journal article - peer reviewed
2012

Potential Dependent Structural Memory Effects in Au-Pd Nanoalloys

Jakub S Jirkovský, Itai Panas, Simon Romani et al
The Journal of Physical Chemistry Letters. Vol. 3 (3), p. 315–321
Scientific journal article - peer reviewed
2011

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

Jakub S Jirkovský, Itai Panas, Elisabet Ahlberg et al
Journal of the American Chemical Society. Vol. 133 (48), p. 19432-19441
Scientific journal article - peer reviewed
2011

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

Jakub S Jirkovský, Michael Busch, Elisabet Ahlberg et al
Journal of the American Chemical Society. Vol. 133 (15), p. 5882-5892
Scientific journal article - peer reviewed
2011

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

Michael Busch, Elisabet Ahlberg, Itai Panas et al
Physical Chemistry Chemical Physics. Vol. 13, p. 15062-15068
Scientific journal article - peer reviewed
2011

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

Michael Busch, Elisabet Ahlberg, Itai Panas et al
Physical Chemistry Chemical Physics. Vol. 13, p. 15069-15076
Scientific journal article - peer reviewed
2011

Activation Energies in Computational Chemistry - A case study

Michael Busch, Elisabet Ahlberg, Itai Panas et al
Rate Constant Calculation of Thermal Reactions: Methods and Applications, Herbert DaCosta (Ed.), John Wiley & Sons, p. ASAP
Chapter in monograph, book
2011

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

Itai Panas,
Physical Review B. Vol. 83 (2 ), p. 024508 (I-IX)
Scientific journal article - peer reviewed
2010

Super-Atom Representation of High-TC Superconductivity

Itai Panas,
Condensed Matter Data base
Scientific journal article - non peer reviewed
2010

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

Paula Carmona Quiroga, Itai Panas, Jan-Erik Svensson et al
APPLIED SURFACE SCIENCE. Vol. 257 (3), p. 852-856
Scientific journal article - peer reviewed
2010

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

Itai Panas,
Physical Review B. Vol. 82 (6), p. 064508
Scientific journal article - peer reviewed
2010

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

Rikard Ylmén, Lars Wadsö, Itai Panas et al
Cement and Concrete Research. Vol. 40 (10), p. 1541-1546
Scientific journal article - peer reviewed
2010

Oxidation of Small Silver Clusters: A Density Functional Theory Study

Simon Klacar, Anders Hellman, Itai Panas et al
Journal of Physical Chemistry C. Vol. 114 (29), p. 12610-12617
Scientific journal article - peer reviewed
2009

Early hydration and setting of Portland cement monitored by IR, SEM and Vicat techniques

Rikard Ylmén, U. Jaglid, Britt-Marie Steenari et al
Cement and Concrete Research. Vol. 39 (5), p. 433-439
Scientific journal article - peer reviewed
2008

DR-FTIR method for the study of early hydration of cement

Rikard Ylmén, Kristian Larsson, Ulf Jäglid et al
Conference Proceedings for “SCC 2008: Challenges and Barriers to Application
Conference paper - peer reviewed
2008

Quantum Chemical Modeling of Propene and Butene Epoxidation with Hydrogen Peroxide

Angelica Lundin, Itai Panas, Elisabet Ahlberg et al
Journal of Physical Chemistry A. Vol. 113 (1), p. 282-290
Scientific journal article - peer reviewed
2008

Properties of a bio-photovoltaic nano-device

Zackary Chiragwandi, Itai Panas, Lars-Gunnar Johansson et al
The Journal of Physical Chemistry C. Vol. 112 (48), p. 18717-18721
Scientific journal article - peer reviewed
2008

Structure of Proton-Conducting Alkali Thio-Hydroxogermanates

Maths Karlsson, Aleksandar Matic, Itai Panas et al
Chemistry of Materials. Vol. 20 (19), p. 6014-6021
Scientific journal article - peer reviewed
2008

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

Bagas Pujilaksono, Torbjörn Jonsson, Mats Halvarsson et al
Oxidation of Metals. Vol. 70 (3-4), p. 163-188
Scientific journal article - peer reviewed
2008

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

E Starikov, Itai Panas, Bengt Nordén et al
Journal of Physical Chemistry B. Vol. 112 (28), p. 8319–8329
Scientific journal article - peer reviewed
2008

Ab initio molecular dynamics calculations of H2O on BaO(001)

Henrik Grönbeck, Itai Panas,
Physical Review B. Vol. 77 (24), p. 245419
Scientific journal article - peer reviewed
2008

NO2 dissociation on Ag(111) revisited by theory

Anders Hellman, Itai Panas, Henrik Grönbeck et al
Journal of Chemical Physics. Vol. 128 (10), p. 104704
Scientific journal article - peer reviewed
2007

On Mechanism of Enhanced Fluorescence in Green Fluorescent Protein

E Starikov, Itai Panas, Y MOCHIZUKI et al
Biophysical Reviews and Letters . Vol. 2 (3/4), p. 221-227
Scientific journal article - peer reviewed
2007

Quantum chemical modelling of oxygen reduction on cobalt hydroxide and oxyhydroxide

J R Tobias Johnsson Wass, Itai Panas, Jon Asbjörnsson et al
Journal of Electroanalytical Chemistry. Vol. 599 (2), p. 295-312
Scientific journal article - peer reviewed
2007

Quantum chemical modelling of ethene epoxidation with hydrogen peroxide—role of catalytic sites

Angelica Lundin, Itai Panas, Elisabet Ahlberg et al
Physical Chemistry Chemical Physics. Vol. 9 (45), p. 5997-6003
Scientific journal article - peer reviewed
2007

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

Joakim Björnström, Itai Panas,
JOURNAL OF MATERIALS SCIENCE . Vol. 42 (11), p. 3901-3907
Scientific journal article - peer reviewed
2007

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

Maria Caterina Camerani, Andrea Somogyi, Bart Vekemans et al
ANALYTICAL CHEMISTRY. Vol. 79 (17), p. 6496-6506
Scientific journal article - peer reviewed
2007

A mechanistic investigation of ethylene oxide hydrolysis to ethanediol

Angelica Lundin, Itai Panas, Elisabet Ahlberg et al
JOURNAL OF PHYSICAL CHEMISTRY A . Vol. 111 (37), p. 9087-9092
Scientific journal article - peer reviewed
2007

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

Angelica Lundin, Itai Panas, Elisabet Ahlberg et al
JOURNAL OF PHYSICAL CHEMISTRY A . Vol. 111 (37), p. 9080-9086
Scientific journal article - peer reviewed
2007

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

Pär Meiling, Jan Rosvall, Itai Panas et al
Minerals and Energy – Raw Materials Report. Publisher: Routledge, Taylor & Francis Group. Vol. 22 (1), p. 72-82
Scientific journal article - peer reviewed
2006

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

Zackary Chiragwandi, K. Gillespie, Qingxiang Zhao et al
Applied Physics Letters. Vol. 89 (16), p. 162909
Scientific journal article - peer reviewed
2006

Theoretical investigation of linalool oxidation.

Carina Bäcktorp, J R Tobias Johnsson Wass, Itai Panas et al
The journal of physical chemistry. A. Vol. 110 (44), p. 12204-12
Scientific journal article - peer reviewed
2006

Quantum chemical modeling of the reduction of quinones.

J R Tobias Johnsson Wass, Elisabet Ahlberg, Itai Panas et al
The journal of physical chemistry. A. Vol. 110 (5), p. 2005-20
Scientific journal article - peer reviewed
2006

Quantum chemical modelling of the rate determining step for oxygen reduction on quinones.

J R Tobias Johnsson Wass, Elisabet Ahlberg, Itai Panas et al
Physical chemistry chemical physics : PCCP. Vol. 8 (36), p. 4189-99
Scientific journal article - peer reviewed
2006

Fundamental aspects of NOx adsorption on BaO

Henrik Grönbeck, Peter Broqvist, Itai Panas et al
Surface Science. Vol. 600, p. 403-408
Scientific journal article - peer reviewed
2005

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

Karin Segerdahl, Jan-Erik Svensson, Itai Panas et al
MATERIALS AT HIGH TEMPERATURES . Vol. 22(1-2), p. 69-78
Scientific journal article - peer reviewed
2005

The nature of NOx species on BaO(100): An ab initio molecular dynamics study

Peter Broqvist, Itai Panas, Henrik Grönbeck et al
JOURNAL OF PHYSICAL CHEMISTRY B 109 . Vol. B109, p. 15410-15416
Scientific journal article - peer reviewed
2005

Vortex rings in pure water under static external electric field

Zackary Chiragwandi, Omer Nur, Magnus Willander et al
APPLIED PHYSICS LETTERS 87 (15): Art. No. 153109 . Vol. 87(15)
Scientific journal article - peer reviewed
2005

Toward a Realistic Description of NOxStorage in BaO: The Aspect of BaCO3

Peter Broqvist, Itai Panas, Henrik Grönbeck et al
Journal of Physical Chemistry B. Vol. 109, p. 9613-9621
Scientific journal article - peer reviewed
2004

Model study of initial adsorption of SO2 on calcite and dolomite

Katarina Malaga-Starzec, Itai Panas, Oliver Lindqvist et al
Applied Surface Science. Vol. 222 (1-4), p. 82-88
Scientific journal article - peer reviewed
2004

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

Itai Panas, Jan-Erik Svensson, Henrik Asteman et al
Chemical Physics Letters. Vol. 383 (5-6), p. 549-554
Scientific journal article - peer reviewed
2004

X-ray fluorescence tomography of individual municipal solid waste and biomass fly ash particles

Caterina Camerani, Bruna Golosio, A Somogyi et al
ANALYTICAL CHEMISTRY . Vol. 76 (6), p. 1586-1595
Scientific journal article - peer reviewed
2004

Efflorescence on thin sections of calcareous stones

Katarina Malaga-Starzec, Oliver Lindqvist, Itai Panas et al
Journal of Cultural Heritage. Vol. 4 (4), p. 313-318
Scientific journal article - peer reviewed
2004

Characterization of NOx species adsorbed on BaO: Experiment and theory

Peter Broqvist, Henrik Grönbeck, Erik Fridell et al
Journal of Physical Chemistry B. Vol. 108 (11), p. 3523-3530
Scientific journal article - peer reviewed
2004

Surface properties of alkaline earth metal oxides

Peter Broqvist, Henrik Grönbeck, Itai Panas et al
Surface Science. Vol. 554 (2-3), p. 262-271
Scientific journal article - peer reviewed
2004

NOx storage on BaO: theory and experiment

Peter Broqvist, Henrik Grönbeck, Erik Fridell et al
Catalysis Today. Vol. 96 (1-2), p. 71-78
Scientific journal article - peer reviewed
2004

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

Joakim Björnström, Anna Martinelli, Aleksandar Matic et al
Chem. Phys. lett.. Vol. 392, p. 242
Scientific journal article - peer reviewed
2003

Signatures of a drying SiO2(H2O)x gell from Raman spectroscopy and quantum chemistry

Joakim Björnström, Anna Martinelli, J.R.T Johnson et al
Chemical Physics Letters. Vol. 380, p. 165-172
Scientific journal article - peer reviewed
2002

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

J.R.T Johnson, Itai Panas,
CHEMICAL PHYSICS. Vol. 276 (1), p. 45-68
Scientific journal article - peer reviewed
2002

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

J.R.T Johnson, Itai Panas,
JOURNAL OF PHYSICAL CHEMISTRY A . Vol. 106 (1), p. 184-199
Scientific journal article - peer reviewed
2002

NOx storage on BaO(100) surface from first principles: a two channel scenario

Peter Broqvist, Itai Panas, Erik Fridell et al
Journal of Physical Chemistry B. Vol. 106 (1), p. 137-145
Scientific journal article - peer reviewed
2002

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

Fathi Bawa, Itai Panas,
Physical Chemistry Chemical Physics. Vol. 4 (103-108), p. 3042-3047
Scientific journal article - peer reviewed
2002

A DFT Study on CO Oxidation over Co3O4

Peter Broqvist, Itai Panas, Hans Persson et al
Journal of Catalysis. Vol. 210 (1), p. 198-206
Scientific journal article - peer reviewed
2001

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

Fathi Bawa, Itai Panas,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Vol. 3 (15), p. 3042-3047
Scientific journal article - peer reviewed
2001

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

J.R.T Johnson, Itai Panas,
CHEMICAL PHYSICS LETTERS . Vol. 348 (5-6), p. 433-439
Scientific journal article - peer reviewed
2001

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

J.R.T Johnson, Itai Panas,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS . Vol. 3 (24), p. 5482-5488
Scientific journal article - peer reviewed
2000

Chemical analysis of the superconducting cuprates by means of theory

Itai Panas,
STRIPES AND RELATED PHENOMENA , p. 391-397
Chapter in monograph, book
2000

Possible metallicity in SiO and GeO solids

Stefan Mankefors, Itai Panas,
CHEMICAL PHYSICS LETTERS . Vol. 322 (3-4), p. 166-174
Scientific journal article - peer reviewed
2000

Water adsorption and hydrolysis on molecular transition metal oxides and oxyhydroxides

J.R.T Johnson, Itai Panas,
INORGANIC CHEMISTRY . Vol. 39 (15), p. 3181-3191
Scientific journal article - peer reviewed
2000

Hydrolysis on transition metal oxide clusters and the stabilities of M-O-M bridges

J.R.T Johnson, Itai Panas,
INORGANIC CHEMISTRY . Vol. 39 (15), p. 3192-3204
Scientific journal article - peer reviewed
1999

Microscopic theory for high-T-c superconductivity

Itai Panas,
HIGH TEMPERATURE SUPERCONDUCTIVITY , p. 85-89
Chapter in monograph, book
1999

Transition metal complexes with (NO)(3)(-) anions

Itai Panas, Anders Snis, Filip Acke et al
CHEMICAL PHYSICS LETTERS . Vol. 302 (5-6), p. 431-436
Scientific journal article - peer reviewed
1999

Effects of O-2 on the reduction of NO over prereduced CaO surfaces: A mechanistic understanding

Filip Acke, Itai Panas,
JOURNAL OF PHYSICAL CHEMISTRY B. Vol. 110 (12), p. 2195-2201
Scientific journal article - peer reviewed
1999

Infrared spectra of (NO)(2)(+), (NO)(2)(-), and (NO)(3)(-) trapped in solid neon

C.L. Lugez, W.E. Thompson, M.E. Jacox et al
JOURNAL OF CHEMICAL PHYSICS. Vol. 110 (21), p. 10345-10358
Scientific journal article - peer reviewed
1999

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

Anders Snis, Itai Panas,
CHEMICAL PHYSICS LETTERS. Vol. 305 (3-4), p. 285-292
Scientific journal article - peer reviewed
1999

A further study of the products of scandium and dioxygen reactions

C.W. Bauschlicher, M.F. Zhou, L. Andrews et al
JOURNAL OF PHYSICAL CHEMISTRY A . Vol. 103 (28), p. 5463-5467
Scientific journal article - peer reviewed
1999

Structure, bonding and redox properties of scandium oxide clusters, a model study

J.R.T Johnson, Itai Panas,
CHEMICAL PHYSICS. Vol. 248 (2-3), p. 161-179
Scientific journal article - peer reviewed
1999

Structure, bonding and formation of molecular germanium oxides, hydroxides and oxyhydroxides

J.R.T Johnson, Itai Panas,
Chemical Physics. Vol. 249 (2-3), p. 273-303
Scientific journal article - peer reviewed
1999

Quantum chemical formulation of high-T-C superconductivity

Itai Panas,
JOURNAL OF PHYSICAL CHEMISTRY B . Vol. 103 (49), p. 10767-10774
Scientific journal article - peer reviewed
1999

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

Itai Panas, Anders Snis, Fathi Bawa et al
JOURNAL OF LOW TEMPERATURE PHYSICS . Vol. 17 (3-4), p. 419-423
Scientific journal article - peer reviewed
1998

Spectroscopic Properties of the High-Tc Materials by the Ab Initio Quantum Chemistry Paradigm

Itai Panas, J.R.T Johnson, Anders Snis et al
International Journal of Modern Physics B. Vol. 12 (29-31), p. 3317-3322
Scientific journal article - peer reviewed
1998

Activation energy of calcination by means of a temperature programmed reaction technique

Filip Acke, Itai Panas,
THERMOCHIMICA ACTA. Vol. 306 (1-2), p. 73-76
Scientific journal article - peer reviewed
1998

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

Rafael Gatt, J.S. Olsen, L Gerward et al
PHYSICAL REVIEW B. Vol. 57 (21), p. 13922-13928
Scientific journal article - peer reviewed
1998

Kinetic study of heterogeneous oxygen-exchange reactions and bulk self-diffusion of oxygen

Filip Acke, Itai Panas,
JOURNAL OF PHYSICAL CHEMISTRY B. Vol. 102 (26), p. 5158-5164
Scientific journal article - peer reviewed
1998

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

Filip Acke, Itai Panas,
JOURNAL OF PHYSICAL CHEMISTRY B. Vol. 102 (26), p. 5127-5134
Scientific journal article - peer reviewed
1998

Infrared spectra of cis and trans-(NO)(2)(-) anions in solid argon

L Andrews, M.F. Zhou, S.P. Wilson et al
JOURNAL OF CHEMICAL PHYSICS. Vol. 109 (1), p. 177-185
Scientific journal article - peer reviewed
1998

Surface complexes of nitric oxide: adsorption of anionic NO and N2O2 on CaO

Anders Snis, Itai Panas,
SURFACE SCIENCE. Vol. 412-413, p. 477-488
Scientific journal article - peer reviewed
1998

High-T-c SC and CMR made chemically intuitive

Itai Panas, Rafael Gatt, J.R.T Johnson et al
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS . Vol. 59 (10-12), p. 2230-2232
Scientific journal article - peer reviewed
1997

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

Anders Snis, Itai Panas,
MOLECULAR PHYSICS. Vol. 91 (5), p. 951-962
Scientific journal article - peer reviewed
1997

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

Itai Panas, Rafael Gatt,
CHEMICAL PHYSICS LETTERS . Vol. 270 (1-2), p. 178-182
Scientific journal article - peer reviewed
1997

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

Anders Snis, Itai Panas,
CHEMICAL PHYSICS . Vol. 221 (1-2), p. 1-10
Scientific journal article - peer reviewed
1997

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

Anders Snis, Itai Panas,
THEORETICAL CHEMISTRY ACCOUNTS. Vol. 97 (1-4), p. 232-239
Scientific journal article - peer reviewed
1997

Study of the reduction and reoxidation of a CaO surface

Filip Acke, Itai Panas, Dan Strömberg et al
J Phys Chem B. Vol. 101 (33), p. 6484-
Scientific journal article - peer reviewed
1996

Molecular adsorption to metal particles by applying the image charge method to CO, NH3 and pyridine

Itai Panas,
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE. Vol. 388, p. 169-174
Scientific journal article - peer reviewed
1996

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

Itai Panas, Rafael Gatt,
CHEMICAL PHYSICS LETTERS . Vol. 259 (3-4), p. 247-251
Scientific journal article - peer reviewed
1996

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

Itai Panas,
CHEMICAL PHYSICS LETTERS. Vol. 259 (3-4), p. 241-246
Scientific journal article - peer reviewed
1996

A Coulomb hole approach to the binding in Cr-2

Itai Panas,
MOLECULAR PHYSICS. Vol. 89 (1), p. 239-246
Scientific journal article - peer reviewed
1996

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

P Elfving, Itai Panas, Oliver Lindqvist et al
ATMOSPHERIC ENVIRONMENT . Vol. 30 (23), p. 4085-4089
Scientific journal article - peer reviewed
1995

PRACTICAL EXPRESSIONS FOR THE 2-CENTER MULTIPOLE EXPANSION OF R(12)(-1)

Itai Panas,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY . Vol. 53 (3), p. 255-263
Scientific journal article - peer reviewed
1995

MECHANISMS FOR MOLECULAR-OXYGEN DESORPTION FROM THE CAO(100) SURFACE

Anders Snis, Itai Panas,
JOURNAL OF CHEMICAL PHYSICS . Vol. 103 (17), p. 7626-7630
Scientific journal article - peer reviewed
1995

ASPECTS OF DENSITY-FUNCTIONAL THEORY IN AB-INITIO QUANTUM-CHEMISTRY - EXTERNAL CORRELATION FOR FREE

Itai Panas,
CHEMICAL PHYSICS LETTERS . Vol. 245 (2-3), p. 171-177
Scientific journal article - peer reviewed
1994

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

P Elfving, Itai Panas, Oliver Lindqvist et al
APPLIED SURFACE SCIENCE . Vol. 74 (1), p. 91-98
Scientific journal article - peer reviewed
1994

2 HYPOTHETICAL STRUCTURES OF SOLID FCN

Itai Panas,
THEORETICA CHIMICA ACTA . Vol. 87 (4-5), p. 335-342
Scientific journal article - peer reviewed
1994

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

P Elfving, Itai Panas, Oliver Lindqvist et al
APPLIED SURFACE SCIENCE . Vol. 78 (1), p. 83-92
Scientific journal article - peer reviewed
1994

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

P Elfving, Itai Panas, Oliver Lindqvist et al
APPLIED SURFACE SCIENCE. Vol. 78 (4), p. 373-384
Scientific journal article - peer reviewed
1994

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

Anders Snis, Itai Panas, Dan Strömberg et al
Surf Sci Lett. Vol. 310 (1-3), p. L579-L582
Scientific journal article - peer reviewed
1993

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

Itai Panas,
CHEMICAL PHYSICS LETTERS . Vol. 201 (1-4), p. 255-260
Scientific journal article - peer reviewed
1993

ON THE SOLID-STATE OF HYDROGEN-FLUORIDE - A SELF-CONSISTENT CRYSTAL-FIELD STUDY

Itai Panas,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. Vol. 46 (1), p. 109-118
Scientific journal article - peer reviewed
1993

ANALYSIS OF THE INTERMOLECULAR INTERACTIONS IN THE FCN DIMER

Itai Panas,
CHEMICAL PHYSICS LETTERS . Vol. 206 (1-4), p. 312-317
Scientific journal article - peer reviewed
1993

THEORETICAL MOLECULAR DIPOLE-MOMENT DERIVATIVES IN SOLID HCN

Itai Panas,
CHEMICAL PHYSICS LETTERS . Vol. 206 (1-4), p. 305-311
Scientific journal article - peer reviewed
1993

PROPERTIES OF MOLECULAR-CRYSTALS BY MEANS OF THEORY

Itai Panas,
ACTA CRYSTALLOGRAPHICA SECTION A . Vol. 49 (6), p. 881-889
Scientific journal article - peer reviewed
1993

STRUCTURES OF SOME HYDROGEN-BONDED MOLECULAR CLUSTERS FROM AB-INITIO HARD-SPHERES ELECTROSTATICS

Itai Panas,
CHEMICAL PHYSICS LETTERS. Vol. 216 (1-2), p. 173-179
Scientific journal article - peer reviewed
1993

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

Anders Snis, Dan Strömberg, Itai Panas et al
Surf Sci. Vol. 292 (3), p. 317-324
Scientific journal article - peer reviewed
1992

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

Itai Panas, Jan Almlöf,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. Vol. 43 (4), p. 1073-1089
Scientific journal article - peer reviewed
1992

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

Itai Panas,
CHEMICAL PHYSICS LETTERS. Vol. 194 (3), p. 239-246
Scientific journal article - peer reviewed
1991

2-ELECTRON INTEGRALS AND INTEGRAL DERIVATIVES REVISITED

Itai Panas,
CHEMICAL PHYSICS LETTERS . Vol. 184 (1-3), p. 86-92
Scientific journal article - peer reviewed
1991

ABINITIO METHODS FOR LARGE SYSTEMS

Itai Panas, Jan Almlöf, Martin W Feyereisen et al
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. Vol. 40 (6), p. 797-807
Scientific journal article - peer reviewed
1990

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

Itai Panas, Per E.M. Siegbahn,
JOURNAL OF CHEMICAL PHYSICS . Vol. 92 (7), p. 4625-4627
Scientific journal article - peer reviewed
1990

ELECTRONIC AND GEOMETRIC STRUCTURE OF THE CUN CLUSTER ANIONS (N-LESS-THAN-OR-EQUAL-TO-10)

Hans Åkeby, Itai Panas, Lars G.M. Pettersson et al
JOURNAL OF PHYSICAL CHEMISTRY . Vol. 94 (14), p. 5471-5477
Scientific journal article - peer reviewed
1990

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

H Antonsson, A Nilsson, N Mårtensson et al
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA . Vol. 54, p. 601-613
Scientific journal article - peer reviewed
1990

A THEORETICAL-STUDY OF CHX CHEMISORPTION ON THE NI(100) AND NI(111) SURFACES

Per E.M. Siegbahn, Itai Panas,
SURFACE SCIENCE . Vol. 240 (1-3), p. 37-49
Scientific journal article - peer reviewed
1989

The mechanism for the O2 dissociation on Ni(100)

Itai Panas, Per Siegbahn, Ulf Wahlgren et al
Journal of Chemical Physics. Vol. 90 , p. 6791-6801
Scientific journal article - peer reviewed
1989

The Mechanism for H2 Dissociation on Transition Metal Clusters and Surfaces

Itai Panas, Per Siegbahn, Ulf Wahlgren et al
ACS Symposium Series - The Challenge of d and f Electrons. Vol. 394, p. 125-139
Conference paper - peer reviewed
1989

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

Itai Panas, Per E.M. Siegbahn, Ulf Wahlgren et al
The Challenge of d and f Electrons: ACS SYMPOSIUM SERIES . Vol. 394, p. 125-139
Scientific journal article - peer reviewed
1989

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

Itai Panas, Per E.M. Siegbahn,
CHEMICAL PHYSICS LETTERS. Vol. 153 (5), p. 458-464
Scientific journal article - peer reviewed
1989

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

Per E.M. Siegbahn, Margareta Blomberg, Itai Panas et al
THEORETICA CHIMICA ACTA . Vol. 75 (2), p. 143-159
Scientific journal article - peer reviewed
1988

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

Itai Panas, Per Siegbahn,
CHEMICAL PHYSICS LETTERS . Vol. 153 (5), p. 458-464
Scientific journal article - peer reviewed
1988

Ab initio investigation of methyl adsorption on Ni(111)

Josef Schüle, Itai Panas, Per E.M. Siegbahn et al
Journal of Molecular Structure: THEOCHEM. Vol. 47, p. 151-153
Scientific journal article - peer reviewed
1988

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

Itai Panas, Josef Schüle, Ulf Brandemark et al
JOURNAL OF PHYSICAL CHEMISTRY . Vol. 92 (11), p. 3079-3086
Scientific journal article - peer reviewed
1988

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

Itai Panas, Per E.M. Siegbahn, Ulf Wahlgren et al
THEORETICA CHIMICA ACTA . Vol. 74 (3), p. 167-184
Scientific journal article - peer reviewed
1988

ON THE CLUSTER CONVERGENCE OF CHEMISORPTION ENERGIES

Itai Panas, Josef Schüle, Per E.M. Siegbahn et al
CHEMICAL PHYSICS LETTERS . Vol. 149 (3), p. 265-272
Scientific journal article - peer reviewed
1987

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

Itai Panas, Per E.M. Siegbahn, Ulf Wahlgren et al
CHEMICAL PHYSICS . Vol. 112 (3), p. 325-337
Scientific journal article - peer reviewed
1987

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

A Mattsson, Itai Panas, Per E.M. Siegbahn et al
MODEL STUDIES OF THE CHEMISORPTION OF HYDROGEN AND OXYGEN ON CU(100). Vol. 36 (14), p. 7389-7401
Scientific journal article - peer reviewed
1986

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

Margareta Blomberg, Ulf Brandemark, Itai Panas et al
NATO Science Series C: . Vol. 176 , p. 1-14
Conference paper - peer reviewed
1984

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

Arnold Maliniak, Josef Kowalewski, Itai Panas et al
JOURNAL OF PHYSICAL CHEMISTRY . Vol. 88 (23), p. 5628-5631
Scientific journal article - peer reviewed