I. Pápai

发表

Carbon dioxide interaction with metal atoms: matrix isolation spectroscopic study and DFT calculations

J. Mascetti, F. Galan, I. Pápai, 1999 .

Metal Insertion Route of the Ni + CO2 → NiO + CO Reaction

J. Mascetti, I. Pápai, A. Stirling, 2003 .

Chemisorption of formate and acetate on cluster models of Rh and bimetallic RhSn clusters

Dennis R. Salahub, Jiro Ushio, D. Salahub, 1993 .

Folding Patterns in a Family of Oligoamide Foldamers.

I. Pápai, P. Pihko, Aku Suhonen, 2015, Chemistry.

A Catalyst Designed for the Enantioselective Construction of Methyl- and Alkyl-Substituted Tertiary Stereocenters.

I. Pápai, P. Pihko, Aurélie Claraz, 2016, Angewandte Chemie.

Hydrogen Bonding in Methyl-Substituted Pyridine−Water Complexes: A Theoretical Study

I. Pápai, G. Jancsó, 2000 .

Origin of Stereoselectivity in FLP-Catalyzed Asymmetric Hydrogenation of Imines

T. Repo, I. Pápai, M. Nieger, 2020 .

Nuclear spin hyperpolarization with ansa-aminoboranes: a metal-free perspective for parahydrogen-induced polarization.

T. Repo, I. Pápai, Ville-Veikko Telkki, 2016, Physical chemistry chemical physics : PCCP.

Mukaiyama-Michael reactions with trans-2,5-diarylpyrrolidine catalysts: enantioselectivity arises from attractive noncovalent interactions, not from steric hindrance.

I. Pápai, P. Pihko, A. Hamza, 2014, Chemistry.

Hydrogen activation by frustrated lewis pairs: insights from computational studies.

I. Pápai, T. A. Rokob, 2013, Topics in current chemistry.

The solid state structure and reactivity of NbCl(5) x (N,N'-dicyclohexylurea) in solution: evidence for co-ordinated urea dehydration to the relevant carbodiimide.

M. Aresta, A. Dibenedetto, I. Pápai, 2010, Dalton transactions.

Reaction Mechanisms in the Direct Carboxylation of Alcohols for the Synthesis of Acyclic Carbonates

M. Aresta, A. Dibenedetto, A. Angelini, 2015, Topics in Catalysis.

An LCGTO-MCP-LSD study of the (2 × 1) H-covered Pd(110) surface

D. Salahub, I. Pápai, C. Mijoule, 1990 .

Ionizing radiation induced degradation of monuron in dilute aqueous solution

I. Pápai, L. Wojnárovits, E. Takács, 2016 .

Glyphosate complexation to aluminium(III). An equilibrium and structural study in solution using potentiometry, multinuclear NMR, ATR-FTIR, ESI-MS and DFT calculations.

I. Bányai, P. Persson, I. Pápai, 2009, Journal of inorganic biochemistry.

Intramolecular frustrated Lewis pair with the smallest boryl site: reversible H2 addition and kinetic analysis.

M. Leskelä, T. Repo, I. Pápai, 2015, Angewandte Chemie.

Mechanistic Insight into Asymmetric Hetero-Michael Addition of α,β-Unsaturated Carboxylic Acids Catalyzed by Multifunctional Thioureas.

I. Pápai, Yusuke Kobayashi, Y. Takemoto, 2018, Journal of the American Chemical Society.

Are bis(pyridine)iodine(i) complexes applicable for asymmetric halogenation?

I. Pápai, M. Andréasson, M. Erdélyi, 2021, Organic & biomolecular chemistry.

Catalytic Activity of trans-Bis(pyridine)gold Complexes

A. Gupta, I. Pápai, A. Fiksdahl, 2020, Journal of the American Chemical Society.

Stereocontrol in Diphenylprolinol Silyl Ether Catalyzed Michael Additions: Steric Shielding or Curtin-Hammett Scenario?

I. Pápai, P. Nagy, Ágnes Révész, 2017, Journal of the American Chemical Society.

Thiourea Derivatives as Brønsted Acid Organocatalysts

A. Csámpai, I. Pápai, T. Soós, 2016 .

On the mechanism of bifunctional squaramide-catalyzed organocatalytic Michael addition: a protonated catalyst as an oxyanion hole.

I. Pápai, T. Soós, A. Hamza, 2014, Chemistry.

RuBisCO-Inspired CO2 Activation and Transformation by an Iridium(I) Complex.

I. Pápai, A. Hamza, J. Langer, 2018, Angewandte Chemie.

Theoretical study of the Cu(H2O) and Cu(NH3) complexes and their photolysis products

I. Pápai, 1995 .

A frustrated-Lewis-pair approach to catalytic reduction of alkynes to cis-alkenes

M. Leskelä, T. Repo, I. Pápai, 2013, Nature Chemistry.

Vibrational spectroscopic and force field studies of N,N-dimethylthioformamide, N,N-dimethylformamide, their deuterated analogues and bis(N,N-dimethylthioformamide)mercury(II) perchlorate

I. Pápai, Patrik Johansson, J. Mink, 1997 .

Theoretical investigation of catalytic HCO3− hydrogenation in aqueous solutions

F. Joó, I. Pápai, G. Schubert, 2006 .

Mechanistic Details of Nickel(0)-Assisted Oxidative Coupling of CO2 with C2H4

I. Pápai, I. Mayer, G. Schubert, 2004 .

Acrylate formation via metal-assisted C-C coupling between CO2 and C2H4: reaction mechanism as revealed from density functional calculations.

I. Pápai, G. Schubert, 2003, Journal of the American Chemical Society.

Expanding the Boundaries of Water-Tolerant Frustrated Lewis Pair Hydrogenation: Enhanced Back Strain in the Lewis Acid Enables the Reductive Amination of Carbonyls.

I. Pápai, T. Soós, Attila Domján, 2017, Angewandte Chemie.

Theoretical analysis of bis(ethylene) complexes of molybdenum and tungsten

Agustín Galindo, I. Pápai, G. Schubert, 2002 .

Unprecedented formal ‘2+2’ addition of allene to CO2 promoted by [RhCl(C2H4)(PiPr3)]2: direct synthesis of the four membered lactone α-methylene-β-oxiethanone. The intermediacy of [RhH2Cl(PiPr3)]2: theoretical aspects and experiments

M. Aresta, A. Dibenedetto, I. Pápai, 2002 .

Dual hydrogen-bond/enamine catalysis enables a direct enantioselective three-component domino reaction.

I. Pápai, P. Pihko, H. Rahaman, 2011, Angewandte Chemie.

Synthesis of azahelicenes through Mallory reaction of imine precursors: corannulene substrates provide an exception to the rule in oxidative photocyclizations of diarylethenes†

R. Webster, I. Pápai, M. Stuparu, 2021, Chemical science.

Observation and interpretation of 157.5 T internal magnetic field in Fe[C(SiMe3)3]2 coordination compound

P. Châtel, I. Pápai, Z. Homonnay, 2009 .

Mössbauer magnetization and nuclear magnetic resonance measurements on some iridium(I) complexes with fullerene ligands

I. Pápai, J. Rohonczy, F. Wagner, 2004 .

Anionic N-heterocyclic carbenes by decarboxylation of sydnone-4-carboxylates

I. Pápai, M. Nieger, A. Adam, 2018 .

Cross‐Dehydrogenative Couplings Between Indoles and β‐Keto Esters: Ligand‐Assisted Ligand Tautomerization and Dehydrogenation via a Proton‐Assisted Electron Transfer to Pd(II).

I. Pápai, P. Pihko, A. Vuorinen, 2014 .

A novel ambident reactivity of azolylacroleins

I. Pápai, O. Egyed, Z. Riedl, 2007 .

A Cyclobutene‐1,2‐bis(imidazolium) Salt as Preligand for Palladium‐Catalyzed Cross‐Coupling Reactions: Properties and Applications

I. Pápai, A. Rahimi, J. Namyslo, 2012 .

Expanding the scope of metal-free catalytic hydrogenation through frustrated Lewis pair design.

I. Pápai, T. Soós, P. Kiraly, 2010, Angewandte Chemie.

Catalytic hydrogenation with frustrated Lewis pairs: selectivity achieved by size-exclusion design of Lewis acids.

I. Pápai, T. Soós, P. Nagy, 2012, Chemistry.

Superstable Palladium(0) Complex as an Air- and Thermostable Catalyst for Suzuki Coupling Reactions

I. Pápai, T. Soós, Z. Finta, 2015 .

Theoretical studies on the bifunctionality of chiral thiourea-based organocatalysts: competing routes to C-C bond formation.

I. Pápai, T. Soós, G. Schubert, 2006, Journal of the American Chemical Society.

N-benzoylimido complexes of palladium. Synthesis, structural characterisation and structure-reactivity relationship.

I. Pápai, G. Keresztury, G. Szalontai, 2004, Dalton transactions.

Cross-dehydrogenative couplings between indoles and β-keto esters: ligand-assisted ligand tautomerization and dehydrogenation via a proton-assisted electron transfer to Pd(II).

I. Pápai, P. Pihko, A. Vuorinen, 2014, Journal of the American Chemical Society.

Dihydrooxazine oxides as key intermediates in organocatalytic Michael additions of aldehydes to nitroalkenes.

I. Pápai, P. Pihko, A. Valkonen, 2012, Angewandte Chemie.

Rationalizing the reactivity of frustrated Lewis pairs: thermodynamics of H(2) activation and the role of acid-base properties.

Tibor András Rokob, Imre Pápai, I. Pápai, 2009, Journal of the American Chemical Society.

The mechanism of Au(III) mediated alkoxycyclization of a 1,6-enyne.

I. Pápai, A. Fiksdahl, Ann Christin Reiersølmoen, 2019, Journal of the American Chemical Society.

Rearrangements of N-Heterocyclic Carbenes of Pyrazole to 4-Aminoquinolines and Benzoquinolines

I. Pápai, T. A. Rokob, A. Schmidt, 2010 .

Catalytic synthesis of hydroxymethyl-2-oxazolidinones from glycerol or glycerol carbonate and urea.

Michele Aresta, Angela Dibenedetto, Raffaella Mancuso, 2013, ChemSusChem.

Transition Metal-Free Direct Hydrogenation of Esters via a Frustrated Lewis Pair

I. Pápai, Andrew E. Ashley, Roland C. Turnell-Ritson, 2021, ACS Catalysis.

Dynamic Refolding of Ion-Pair Catalysts in Response to Different Anions.

K. Rissanen, I. Pápai, P. Pihko, 2019, The Journal of organic chemistry.

Rotational reorientation dynamics of nile blue A and oxazine 720 in protic solvents

W. Jones, I. Pápai, M. Kubinyi, 2003 .

Atom-Efficient Synthesis of Alkynylfluoroborates Using BF3 -Based Frustrated Lewis Pairs.

T. Repo, I. Pápai, K. Chernichenko, 2016, Angewandte Chemie.

Correlating electronic and catalytic properties of frustrated Lewis pairs for imine hydrogenation

I. Pápai, T. Soós, T. Földes, 2017 .

Metal-Free sp(2)-C-H Borylation as a Common Reactivity Pattern of Frustrated 2-Aminophenylboranes.

T. Repo, I. Pápai, M. Nieger, 2016, Journal of the American Chemical Society.

Evidence for spontaneous release of acrylates from a transition-metal complex upon coupling ethene or propene with a carboxylic moiety or CO(2).

Michele Aresta, Angela Dibenedetto, Imre Pápai, 2007, Chemistry.

Multinuclear NMR and DFT studies of the structure and fluxionality for MIII–ethylenediamine-tetraacetate complexes (M(EDTA)−, M = Al, Ga and In) in solution

I. Pápai, H. Wakita, Mihály Purgel, 2007 .

Metal‐Free C−H Borylation of N‐Heteroarenes by Boron Trifluoride

T. Repo, I. Pápai, M. Nieger, 2020, Chemistry.

Organocatalysts Fold To Generate an Active Site Pocket for the Mannich Reaction

I. Pápai, P. Pihko, T. Földes, 2017 .

On the mechanism of B(C6F5)3-catalyzed direct hydrogenation of imines: inherent and thermally induced frustration.

I. Pápai, A. Stirling, A. Hamza, 2009, Journal of the American Chemical Society.

Influence of Al2O3 on the performance of CeO2 used as catalyst in the direct carboxylation of methanol to dimethylcarbonate and the elucidation of the reaction mechanism

M. Aresta, C. Pastore, A. Dibenedetto, 2010 .

Chiral molecular tweezers: synthesis and reactivity in asymmetric hydrogenation.

T. Repo, I. Pápai, M. Nieger, 2015, Journal of the American Chemical Society.

Brønsted base and acid catalysts, and additional topics

T. Hashimoto, P. Schreiner, M. Klussmann, 2012 .

The reaction mechanism in the ethanolysis of urea with transition metal-based catalysts: DFT calculations and experiments

M. Aresta, A. Dibenedetto, A. Angelini, 2014 .

Vibrational Spectroscopic and Theoretical Studies of Urea Derivatives with Biochemical Interest: N,N′-Dimethylurea, N,N,N′,N′-Tetramethylurea, and N,N′-Dimethylpropyleneurea

L. Hajba, J. Mihály, C. Németh, 2010 .

Synthesis and Characterization of Fe0 (2,2'-bipyridine) (2-aminoethyl-pyridine) and its Reaction with Dihydrogen.

M. Aresta, A. Dibenedetto, I. Pápai, 2017, ChemSusChem.

Mechanochemical Synthesis of Corannulene‐Based Curved Nanographenes

R. Webster, S. Tam, I. Pápai, 2020, Angewandte Chemie.

Mechanochemical Synthesis of Corannulene-Based Curved Nanographenes.

R. Webster, S. Tam, I. Pápai, 2020, Angewandte Chemie.

Air-stable 18-electron adducts of Schrock catalysts with tuned stability constants for spontaneous release of the active species

I. Pápai, J. Benet‐Buchholz, E. Martín, 2021, Communications Chemistry.

Base-induced reversible H2 addition to a single Sn(ii) centre

I. Pápai, P. Hunt, T. Földes, 2018, Chemical science.

Turning frustration into bond activation: a theoretical mechanistic study on heterolytic hydrogen splitting by frustrated Lewis pairs.

Tibor András Rokob, Imre Pápai, I. Pápai, 2008, Angewandte Chemie.

Moisture-Tolerant Frustrated Lewis Pair Catalyst for Hydrogenation of Aldehydes and Ketones

I. Pápai, T. Soós, T. Földes, 2015 .

157 T internal magnetic field in Fe[C(SiMe3)3]2 compound at 20 K

P. Châtel, I. Pápai, Z. Homonnay, 2008 .

Replacing C6F5 groups with Cl and H atoms in frustrated Lewis pairs: H2 additions and catalytic hydrogenations.

T. Repo, I. Pápai, M. Nieger, 2017, Dalton transactions.

Establishing the Role of Triflate Anions in H2 Activation by a Cationic Triorganotin(IV) Lewis Acid

I. Pápai, Andrew E. Ashley, Roland C. Turnell-Ritson, 2020, ACS catalysis.

Association of frustrated phosphine-borane pairs in toluene: molecular dynamics simulations.

I. Pápai, A. Stirling, I. Bakó, 2012, Dalton transactions.

Mechanism of hydrogen activation by frustrated Lewis pairs: A molecular orbital approach†

I. Pápai, A. Stirling, A. Hamza, 2009 .

Concerted attack of frustrated Lewis acid-base pairs on olefinic double bonds: a theoretical study.

I. Pápai, A. Stirling, A. Hamza, 2008, Chemical communications.

Reactivity models of hydrogen activation by frustrated Lewis pairs: synergistic electron transfers or polarization by electric field?

I. Pápai, A. Stirling, I. Bakó, 2013, Journal of the American Chemical Society.

Synthesis and X-ray characterization of [RhCl(C2H4)(PiPr3)]2. Multinuclear NMR and DFT investigation of its solid-state and solution reaction with dihydrogen. Ethene and propene hydrogenation by the solid Rh-hydrides.

M. Aresta, C. Pastore, R. Gobetto, 2009, Dalton transactions.

Density Functional Description of Metal-Metal and Metal-Ligand Bonds

D. Salahub, C. Jamorski, N. Russo, 1994 .

Halogen Bonding Helicates Encompassing Iodonium Cations

A. Gupta, I. Pápai, M. Erdélyi, 2019, Angewandte Chemie.

Density Functional Study of CO Chemisorption on Model Clusters of Rh and Pd: A Comparative Analysis of the Site Selection

Dennis R. Salahub, Annick Goursot, Imre Pápai, 1992 .

Vibrational analysis of formate adsorbed on Ni(110) : LCGTO-MCP-LSD study

D. Salahub, I. Pápai, J. Ushio, 1992 .

Analysis of the vibrational spectra, force fields, and molecular structures of pentacarbonyl(methyl)manganese(I) and pentacarbonyl(methyl)rhenium(I)

I. Pápai, J. Mink, D. Gilson, 2000 .

First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite

A. Pasquarello, A. Selloni, I. Pápai, 1994 .

Gaussian density functional calculations on hydrogen-bonded systems

Dennis R. Salahub, Alain St. Amant, Imre Pápai, 1992 .

Density Functional Calculations on Model Clusters of Zeolite-.beta.

F. Fajula, I. Pápai, A. Goursot, 1994 .

Enantioselective Acetalization via Dynamic Kinetic Resolution for Synthesis of γ-Alkoxybutenolide by Thiourea-Quaternary Ammonium Salt Catalysts: Its Application to Strigolactones.

I. Pápai, M. Yasui, C. Tsukano, 2020, Angewandte Chemie.

CO2 coordination to nickel atoms: Matrix isolation and density functional studies

J. Mascetti, F. Galan, I. Pápai, 1997 .

Density functional study of nitrogen oxides

D. Salahub, I. Pápai, A. Stirling, 1994 .

On the existence of the elusive monomethyl ester of carbonic acid [CH3OC(O)OH] at 300 K : 1H- and 13C NMR measurements and DFT calculations

M. Aresta, P. Giannoccaro, C. Pastore, 2006 .

Molecular structure of mono- and dicarbonyls of rhodium and palladium

I. Pápai, D. Salahub, I. Pápai, 1992 .

Mechanism of formation of organic carbonates from aliphatic alcohols and carbon dioxide under mild conditions promoted by carbodiimides. DFT calculation and experimental study.

Michele Aresta, Angela Dibenedetto, Gábor Schubert, 2005, The Journal of organic chemistry.

Modeling of N2 and O2 adsorption in zeolites

Jacques Weber, Annick Goursot, Imre Pápai, 1995 .

Cooperative assistance in bifunctional organocatalysis: enantioselective Mannich reactions with aliphatic and aromatic imines.

K. Rissanen, I. Pápai, P. Pihko, 2012, Angewandte Chemie.

Stereoelectronic requirements for optimal hydrogen-bond-catalyzed enolization.

R. Wierenga, I. Pápai, P. Pihko, 2011, Chemistry.

Gaussian-based density functional methodology, software, and applications

Dennis R. Salahub, René Fournier, Alain St. Amant, 1991 .

Vanadium insertion into CO2, CS2 and OCS: A comparative theoretical study

J. Mascetti, I. Pápai, Y. Hannachi, 2002 .

H2CO3 forms via HCO3- in water.

I. Pápai, A. Stirling, 2010, The journal of physical chemistry. B.

Total Synthesis of Stemoamide, 9a-epi-Stemoamide, and 9a,10-epi-Stemoamide: Divergent Stereochemistry of the Final Methylation Steps

I. Pápai, J. Siitonen, P. Pihko, 2020, Synlett.

Conformationally Locked Pyramidality Explains the Diastereoselectivity in the Methylation of trans-Fused Butyrolactones

I. Pápai, J. Siitonen, P. Pihko, 2020, Organic Letters.

O-I-O halogen bond of halonium ions.

I. Pápai, M. Erdélyi, T. Földes, 2020, Chemical communications.

Reaction mechanism of the direct carboxylation of methanol to dimethylcarbonate: experimental and theoretical studies

Michele Aresta, Angela Dibenedetto, Gábor Schubert, 2006 .

An IR Matrix Isolation and DFT Theoretical Study of the First Steps of the Ti(0) Ethylene Reaction: Vinyl Titanium Hydride and Titanacyclopropene

I. Pápai, L. Manceron, Yu Kang Lee, 1997 .

Hydride Donor Abilities of Cationic Transition Metal Hydrides from DFT-PCM Calculations

I. Pápai, G. Kovács, 2006 .

Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory.

Á. Nagy, I. Pápai, I. Bakó, 2017, Journal of Chemical Theory and Computation.

Theoretical Mechanistic Study of Rhodium(I) Phosphine-Catalyzed H/D Exchange Processes in Aqueous Solutions

Gábor Schubert, Imre Pápai, F. Joó, 2005 .

The Ti2H2 molecule: terminal or bridging hydrogens ?

I. Pápai, 2000 .

Mechanism of Heterolytic Hydrogen Splitting by Frustrated Lewis Pairs: Comparison of Static and Dynamic Models

I. Pápai, A. Stirling, I. Bakó, 2019, ACS Catalysis.

A density functional study of Sc2 and Sc3

I. Pápai, M. Castro, 1997 .