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Stereocontrol via Propeller Chirality in FLP‐Catalyzed Asymmetric Hydrogenation

Chemistry : a European journal, 2024-04, Vol.30 (21), p.e202400241-n/a

2024

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Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy

Chemical science (Cambridge), 2019-06, Vol.1 (22), p.5749-576

2019

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CO2 Coordination to Nickel Atoms: Matrix Isolation and Density Functional Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-04, Vol.101 (14), p.2626-2633

1997

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Catalytic Activity of trans-Bis(pyridine)gold Complexes

Journal of the American Chemical Society, 2020-04, Vol.142 (13), p.6439-6446

2020

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

Journal of organometallic chemistry, 2000-12, Vol.616 (1), p.1-9

2000

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

Organic & biomolecular chemistry, 2021-10, Vol.19 (38), p.837-8323

2021

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

Coordination chemistry reviews, 1999-09, Vol.190, p.557-576

1999

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Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc04023k

Chemical science (Cambridge), 2019-04, Vol.10 (22), p.5749-5760

2019

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Density functional study of CO chemisorption on model clusters of Rh and Pd : a comparative analysis of the site selection

Journal of the American Chemical Society, 1992-09, Vol.114 (19), p.7452-7458

1992

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

Journal of inorganic biochemistry, 2009-11, Vol.103 (11), p.1426-1438

2009

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

Chemical physics letters, 1994-08, Vol.226 (3), p.245-250

1994

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Spectroscopic and theoretical study of [PdCl 3(C 2H 4)] − and [PdCl 3(C 2D 4)] − complexes

Journal of organometallic chemistry, 1999-07, Vol.584 (1), p.118-121

1999

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

Journal of radioanalytical and nuclear chemistry, 2004, Vol.260 (1), p.133-142

2004

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

Surface science, 1992-02, Vol.262 (3), p.L134-L138

1992

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Numerical grids for density functional calculations of molecular properties

International journal of quantum chemistry, 1994-11, Vol.52 (4), p.799-807

1994

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

Surface science, 1990-10, Vol.236 (3), p.241-249

1990

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Recent developments of FT-IR and Raman spectroscopy in coordination chemistry

Pure and applied chemistry, 1989-01, Vol.61 (5), p.973-978

1989

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

Surface science, 1993-02, Vol.282 (3), p.262-272

1993

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Calculation of normal frequencies of adsorbed molecules by the LCGTO-MCP-LSD method

Surface science, 1990-12, Vol.240 (1), p.L604-L608

1990

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

Vibrational spectroscopy, 1997-05, Vol.14 (2), p.207-227

1997

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Theoretical Study of CO Chemisorption on Rh and Pd Clusters

Studies in Surface Science and Catalysis, 1993, Vol.75, p.1547-1550

1993

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Density Functional Calculations on Model Clusters of Zeolite-.beta

Journal of physical chemistry (1952), 1994-04, Vol.98 (17), p.4654-4659

1994

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Photoinduced Low-Spin → High-Spin Mechanism of an Octahedral Fe(II) Complex Revealed by Synergistic Spin-Vibronic Dynamics

Inorganic chemistry, 2021-09, Vol.60 (18), p.13950-13954

Pápai, Mátyás

2021

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Toward Simulation of Fe(II) Low-Spin → High-Spin Photoswitching by Synergistic Spin-Vibronic Dynamics

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1329-1339

Pápai, Mátyás

2022

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Reactivity Models of Hydrogen Activation by Frustrated Lewis Pairs: Synergistic Electron Transfers or Polarization by Electric Field?

Journal of the American Chemical Society, 2013-03, Vol.135 (11), p.4425-4437

2013

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Stereocontrol via Propeller Chirality in FLP‐Catalyzed Asymmetric Hydrogenation

Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy

CO2 Coordination to Nickel Atoms: Matrix Isolation and Density Functional Studies

Catalytic Activity of trans-Bis(pyridine)gold Complexes

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

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

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

Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc04023k

Density functional study of CO chemisorption on model clusters of Rh and Pd : a comparative analysis of the site selection

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

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

Spectroscopic and theoretical study of [PdCl 3(C 2H 4)] − and [PdCl 3(C 2D 4)] − complexes

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

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

Numerical grids for density functional calculations of molecular properties

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

Recent developments of FT-IR and Raman spectroscopy in coordination chemistry

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

Calculation of normal frequencies of adsorbed molecules by the LCGTO-MCP-LSD method

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

Theoretical Study of CO Chemisorption on Rh and Pd Clusters

Density Functional Calculations on Model Clusters of Zeolite-.beta

Photoinduced Low-Spin → High-Spin Mechanism of an Octahedral Fe(II) Complex Revealed by Synergistic Spin-Vibronic Dynamics

Toward Simulation of Fe(II) Low-Spin → High-Spin Photoswitching by Synergistic Spin-Vibronic Dynamics

Reactivity Models of Hydrogen Activation by Frustrated Lewis Pairs: Synergistic Electron Transfers or Polarization by Electric Field?

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