A. Stirling

发表

Molecular dynamics simulation on a layer-by-layer homoepitaxial growth process of SrTiO3(001)

H. Koinuma, M. Yoshimoto, M. Kawasaki, 1998 .

Divided Saddle Theory: A New Idea for Rate Constant Calculation.

A. Stirling, J. Daru, 2014, Journal of chemical theory and computation.

The mechanism of monochloramine disproportionation under acidic conditions.

I. Fábián, A. Stirling, P. Fehér, 2019, Dalton transactions.

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

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

First-principles modeling of paramagnetic Si dangling-bond defects in amorphous SiO2

A. Pasquarello, A. Stirling, Alfredo Pasquarello, 2002 .

The effect of gas molecule affinities on CO2 separation from the CO2/N2 gas mixture using inorganic membranes as investigated by molecular dynamics simulation

Momoji Kubo, Akira Miyamoto, Hiromitsu Takaba, 1996 .

Layer-by-layer heteroepitaxial growth process of a BaO layer on SrTiO3(001) as investigated by molecular dynamics

H. Koinuma, M. Yoshimoto, M. Kawasaki, 1998 .

The ortho effect in directed C–H activation†

A. Stirling, Z. Novák, O. Egyed, 2021, Chemical science.

The role of the multi-body interaction in the de-NOx process on solid catalysts investigated by density functional method

A. Miyamoto, M. Kubo, A. Stirling, 1997 .

Mild Palladium‐Catalyzed Oxidative Direct ortho‐C ? H Acylation of Anilides under Aqueous Conditions

A. Stirling, J. Daru, Z. Novák, 2013 .

Assessment of reactivities with explicit and implicit solvent models: QM/MM and gas-phase evaluation of three different Ag-catalysed furan ring formation routes

A. Stirling, P. Fehér, 2019, New Journal of Chemistry.

Mechanism of the Pechmann reaction: a theoretical study.

A. Stirling, J. Daru, 2011, The Journal of organic chemistry.

Design of Trifluoroalkenyl Iodonium Salts for a Hypervalency-Aided Alkenylation-Cyclization Strategy: Metal-Free Construction of Aziridine Rings.

A. Stirling, Z. Novák, Ádám Mészáros, 2018, Angewandte Chemie.

Pyrite in contact with supercritical water: the desolation of steam.

M. Bernasconi, A. Stirling, M. Krack, 2015, Physical chemistry chemical physics : PCCP.

Direct ortho-Trifluoroethylation of Aromatic Ureas by Palladium Catalyzed C-H activation: A Missing Piece of Aromatic Substitutions

A. Stirling, Z. Novák, N. May, 2017 .

Modelling of paramagnetic trivalent silicon defect centres in amorphous silica and at Si–SiO2 interfaces

A. Pasquarello, A. Stirling, 2005 .

Synthesis of Multifunctional Aryl(trifloxyalkenyl)iodonium Triflate Salts

A. Stirling, Z. Novák, O. Egyed, 2019, ACS omega.

DFT calculations on the mechanism of copper-catalysed tandem arylation–cyclisation reactions of alkynes and diaryliodonium salts

A. Stirling, Z. Novák, Á. Sinai, 2018, Beilstein journal of organic chemistry.

Enantioselective synthesis of substituted α-aminophosphonates catalysed by D-glucose-based crown ethers: pursuit of the origin of stereoselectivity

A. Stirling, S. T. Pham, Z. Rapi, 2017 .

Study of Lewis acid accelerated palladium catalyzed CH activation

A. Stirling, J. Daru, Z. Novák, 2017 .

Rearrangements of Cycloalkenyl Aryl Ethers

A. Stirling, L. Novák, M. Nagy, 2016, Molecules.

Complete assignment of vibrational spectra of 1,5-cyclooctadiene—a theoretical and experimental infrared and Raman study

P. Pulay, A. Stirling, J. Mink, 1993 .

VIBRATIONAL SPECTROSCOPIC AND FORCE FIELD STUDIES OF ORGANORHENIUM(VII) TRIOXIDES. I: METHYLTRIOXORHENIUM(VII), ETHYLTRIOXORHENIUM(VII) AND (N-PROPYL) TRIOXORHENIUM(VII)

W. Herrmann, A. Stirling, J. Mink, 1994 .

FTIR spectra of thiophene in Ar and N2 matrices. Co-condensation with Cu and CO

A. Stirling, S. Dobos, S. Cesaro, 1999 .

Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects

A. Stirling, P. Fehér, Á. Madarász, 2021, Journal of chemical theory and computation.

The Distortive Nature of Temperature – A Symmetry Analysis

A. Stirling, Inbal Tuvi‐Arad, 2016 .

Synthesis of Imidazolidin-2-ones and Imidazol-2-ones via Base-Catalyzed Intramolecular Hydroamidation of Propargylic Ureas under Ambient Conditions.

A. Bacchi, R. Maggi, B. Gabriele, 2019, The Journal of organic chemistry.

Understanding and Exploitation of Neighboring Heteroatom Effect for the Mild N-Arylation of Heterocycles with Diaryliodonium Salts under Aqueous Conditions: A Theoretical and Experimental Mechanistic Study.

A. Stirling, Z. Novák, Zsombor Gonda, 2016, The Journal of organic chemistry.

The structure and electronic characteristics of metallosilicates with ZSM-5 structure

A. Miyamoto, M. Kubo, Y. Oumi, 1997 .

Pt(II)‐ion hydration: Structural and vibrational characteristics from theory and experiment

L. Hajba, A. Stirling, I. Bakó, 2009 .

The nature of [PdCl(2)(C(2)H(4))(H(2)O)] as an active species in the Wacker process: new insights from ab initio molecular dynamics simulations.

A. Stirling, A. Lledós, Gregori Ujaque, 2012, Chemistry.

The Wacker process: inner- or outer-sphere nucleophilic addition? New insights from ab initio molecular dynamics.

A. Comas‐Vives, A. Stirling, A. Lledós, 2010, Chemistry.

Efficient direct 2,2,2-trifluoroethylation of indoles via C-H functionalization.

A. Stirling, J. Daru, Z. Novák, 2015, Chemical communications.

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process.

A. Stirling, A. Lledós, Gregori Ujaque, 2014, Chemical Society reviews.

Mechanistic study of silver-mediated furan formation by oxidative coupling.

Zoltán Novák, A. Stirling, J. Daru, 2014, Chemistry.

Site-Selective Double and Tetracyclization Routes to Fused Polyheterocyclic Structures by Pd-Catalyzed Carbonylation Reactions

A. Bacchi, B. Gabriele, A. Stirling, 2020, Organic letters.

Out of cross-conjugation: the unexpected structure of tetrazinones

A. Stirling, A. Kotschy, K. Lőrincz, 2014 .

Synthesis of α-D-galactose-based azacrown ethers and their application as enantioselective catalysts in Michael reactions

G. Keglevich, A. Stirling, A. Grün, 2016 .

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.

Vibrational properties and bonding analysis of copper hexacyanoferrate complexes in solid state

L. Hajba, J. Mihály, C. Németh, 2019 .

Ab initio molecular dynamics study of the keto-enol tautomerism of acetone in solution.

A. Catellani, A. Ruini, A. Stirling, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical Study on the Formation of Ni(PR3)(Aryl)F Complexes Observed in Ni-Catalyzed Decarbonylative C–C Coupling of Acyl Fluorides

A. Stirling, P. Fehér, 2020, Organometallics.

The distribution of framework aluminum atoms and extraframework exchanged cations in faujasite as studied by molecular dynamics, NMR simulation, neutron diffraction simulation and computer graphics

A. Miyamoto, M. Kubo, Y. Oumi, 1996 .

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.

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.

Azulene-to-naphthalene rearrangement: the Car-Parrinello metadynamics method explores various reaction mechanisms.

Alessandro Laio, Marcella Iannuzzi, Michele Parrinello, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

Raman intensities from Kohn–Sham calculations

A. Stirling, András Stirling, 1996 .

DFT Study of Oxidation States on Pyrite Surface Sites

A. Stirling, T. Rozgonyi, 2015 .

Prebiotic NH3 Formation: Insights from Simulations.

M. Bernasconi, A. Stirling, M. Krack, 2016, Inorganic chemistry.

Assessing Hypervalency in Iodanes.

A. Stirling, 2018, Chemistry.

Density functional study of nitrogen oxides

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

Theoretical calculations on the reactions of NO2 with Sc, Ti and V

A. Stirling, 1998 .

Molecular dynamics simulation for ultrafine gold particles deposited on metal oxides

A. Miyamoto, M. Kubo, A. Stirling, 1997 .

The Structure-Derived Mechanism of Box H/ACA Pseudouridine Synthase Offers a Plausible Paradigm for Programmable RNA Editing

G. Tóth, M. Varga, G. Ferenczy, 2022, ACS Catalysis.

Ab initio simulation of water interaction with the (100) surface of pyrite

M. Parrinello, M. Bernasconi, A. Stirling, 2003 .

Ab initio simulation of H2S adsorption on the (100) surface of pyrite

M. Parrinello, M. Bernasconi, A. Stirling, 2003 .

Are there atomic orbitals in a molecule?

A. Stirling, I. Bakó, I. Mayer, 2011, The journal of physical chemistry. A.

HCO3(-) formation from CO2 at high pH: ab initio molecular dynamics study.

A. Stirling, 2011, The journal of physical chemistry. B.

Adsorption of NO on rhodium and palladium clusters: a density functional study

A. Endou, A. Miyamoto, M. Kubo, 1997 .

A Practice‐Oriented Benchmark Strategy to Predict the UV‐Vis Spectra of Organic Photocatalysts**

A. Stirling, P. Fehér, Á. Madarász, 2023, Chemistry–Methods.

NO2 adsorption on ion exchanged ZSM-5: a density functional study

A. Fahmi, A. Miyamoto, M. Kubo, 1997 .

Quantum chemical investigation of reactants in selective reduction of NOx on ion exchanged ZSM-5

A. Miyamoto, M. Kubo, Y. Oumi, 1997 .

SO2 Hydrolysis: Ab initio MD Study of the Formation of Bisulfite Ion

A. Stirling, 2013 .

Quantum chemical study on SiO desorption from a Si(111) surface

M. Kitajima, A. Endou, A. Miyamoto, 1997 .

Defective pyrite (100) surface: An ab initio study

M. Parrinello, M. Bernasconi, A. Stirling, 2007 .

Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5

A. Fahmi, H. Takaba, A. Miyamoto, 1997 .

Structure of TiO2 surfaces: a molecular dynamics study

A. Fahmi, A. Endou, A. Miyamoto, 1997 .

Γ-point density functional calculations on the adsorption of rhodium and palladium particles on MgO(001) surface and their reactivity

A. Endou, A. Miyamoto, Y. Oumi, 1997 .

H2CO3 forms via HCO3- in water.

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

Atomic control of layer-by-layer epitaxial growth on SrTiO 3 (001): Molecular-dynamics simulations

H. Koinuma, M. Yoshimoto, M. Kawasaki, 1997 .

Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics

H. Koinuma, M. Yoshimoto, M. Kawasaki, 1997 .

Electronic structure and adsorption properties of precious metals and their oxides : Density functional calculations

Akira Endou, Momoji Kubo, Akira Miyamoto, 1997 .

Molecular dynamics simulation of traction fluid molecules under EHL condition

T. Tsubouchi, A. Miyamoto, M. Kubo, 1996 .

β-Lactone Synthesis from Epoxide and CO: Reaction Mechanism Revisited

M. Parrinello, F. Molnár, A. Stirling, 2005 .

Prediction of Redox Power for Photocatalysts: Synergistic Combination of DFT and Machine Learning

A. Stirling, P. Fehér, Á. Madarász, 2023, Journal of chemical theory and computation.

Effect of temperature and substitution on Cope rearrangement: a symmetry perspective.

A. Stirling, Inbal Tuvi‐Arad, T. Rozgonyi, 2013, The journal of physical chemistry. A.

Study of Thermo– and Photooxidation of Head-To-Tail and Head-to-Head Polystyrene Films

A. Stirling, F. Tüdös, M. Iring, 1992 .

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

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