I. Man

发表

Optimizing Parallel Electronic Structure Calculations Through Customized Software Environment Study of GPAW on Small HPC Clusters

Valentin Plesu, Stefan Gabriel Soriga, Petrica Iancu, 2015 .

Nitrogen-doped graphene as metal free basic catalyst for coupling reactions

H. García, V. Pârvulescu, A. Primo, 2019, Journal of Catalysis.

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory.

Hannes Jónsson, Michael Grätzel, Kevin Sivula, 2012, Physical chemistry chemical physics : PCCP.

Cover Picture: Volcano Relation for the Deacon Process over Transition‐Metal Oxides (ChemCatChem 1/2010)

T. Bligaard, F. Abild‐Pedersen, F. Studt, 2010 .

Vibrational circular dichroism of 2,6-di-sec-butyl-4-methylpyridine and 2,6-di-sec-butyl-4-methylpyridine-N-oxide: theoretical evidence on the existence of multiple –CH, –CH2, and –CH3⋯O intramolecular hydrogen bonds on the nitroxide oxygen

P. Filip, Jean‐Valère Naubron, A. Toader, 2014 .

Vibrational and electronic circular dichroism studies on the axially chiral pyridine-N-oxide: trans-2,6-di-ortho-tolyl-3,4,5-trimethylpyridine-N-oxide

P. Filip, A. Mándi, T. Kurtán, 2015 .

Theoretical study of the adsorption of bromobenzene and aniline on Cu2O(1 1 0):CuO and Cu2O(1 1 1):CuO surfaces

V. Pârvulescu, S. Soriga, I. Man, 2014 .

Halogen bonding in 5-iodo-1-arylpyrazoles investigated in the solid state and predicted by solution13C-NMR spectroscopy

M. Caira, C. Draghici, F. Dumitrascu, 2019, CrystEngComm.

5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bonding

M. Caira, F. Dumitrascu, M. Popa, 2020, Crystals.

Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides

John R. Kitchin, Marc T. M. Koper, Jan Rossmeisl, 2013 .

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

John Kitchin, Jan Rossmeisl, J. Nørskov, 2011 .

Theoretical study of Electro-catalysts for oxygen evolution

I. Man, 2011 .

Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis.

J. Nørskov, T. Jaramillo, J. Rossmeisl, 2012, Physical chemistry chemical physics : PCCP.

Oxygen evolution reaction: a perspective on a decade of atomic scale simulations†

J. Rossmeisl, S. Divanis, Tugce Kutlusoy, 2020, Chemical science.

Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition‐Metal Substitution

A. Vojvodić, J. Nørskov, H. Metiu, 2011 .

How Do the Coadsorbates Affect the Oxygen Reduction Reaction Activity of Undoped and N-Doped Graphene Nanoribbon Edges? A Density Functional Theory Study

D. Isac, S. Soriga, I. Man, 2020 .

Engineering hydrogenation active sites on graphene oxide and N-doped graphene by plasma treatment

H. García, V. Pârvulescu, A. Primo, 2021 .

Electrochemical chlorine evolution at rutile oxide (110) surfaces.

Thomas Bligaard, Frank Abild-Pedersen, Felix Studt, 2010, Physical chemistry chemical physics : PCCP.

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides.

J Rossmeisl, A. Vojvodić, T. Bligaard, 2011, The Journal of chemical physics.

Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100).

I. Castelli, S. Soriga, I. Man, 2018, The Journal of chemical physics.

Role of the Band Gap for the Interaction Energy of Coadsorbed Fragments

I. Castelli, J. Rossmeisl, V. Pârvulescu, 2017 .

Volcano Relation for the Deacon Process over Transition‐Metal Oxides

T. Bligaard, F. Abild‐Pedersen, F. Studt, 2010 .

INTERACTION OF DIPHENYLAMINE (DPA) WITH Cu2O (110) AND (111) SURFACES

I. Man, tefan Gabriel, Origa, 2015 .

The Sabatier Principle Illustrated by Catalytic H2O2 Decomposition on Metal Surfaces

S. Dahl, J. Rossmeisl, A. B. Laursen, 2011 .

The role of halogen bonding in the interaction landscape directing the crystal packing in a homologous series of halogenated coumarin derivatives

F. Dumitrascu, M. Popa, S. Shova, 2023, Journal of Molecular Structure.

Effect of Ca and Sr in MgO(100) on the activation of methanol and methyl acetate

V. Pârvulescu, S. Soriga, I. Man, 2017 .

Theoretical aspects of methyl acetate and methanol activation on MgO(100) and (501) catalyst surfaces with application in FAME production

V. Pârvulescu, S. Soriga, I. Man, 2017 .

Cover Picture: Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces (ChemCatChem 7/2011)

J. Nørskov, T. Jaramillo, J. Rossmeisl, 2011 .

Nanometer-thick films of antimony oxide nanoparticles grafted on defective graphenes as heterogeneous base catalysts for coupling reactions

H. García, V. Pârvulescu, Amparo Forneli, 2020 .

First principle studies of oxygen reduction reaction on N doped graphene: Impact of N concentration, position and co-adsorbate effect

I. Tranca, S. Soriga, I. Man, 2020 .

A theoretical study of the influence of gold nanoplatelets sites in C C coupling reaction

S. Soriga, I. Man, Ș. Soriga, 2020 .

Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces

T. Bligaard, F. Abild‐Pedersen, F. Studt, 2012 .

Role of the Band Gap for the Interaction Energy of Coadsorbed Fragments

I. Castelli, J. Rossmeisl, V. Pârvulescu, 2017 .

Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100).

I. Castelli, S. Soriga, I. Man, 2018, The Journal of chemical physics.