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ATR–FTIR and Density Functional Theory Study of the Structures, Energetics, and Vibrational Spectra of Phosphate Adsorbed onto Goethite

Langmuir, 2012-10, Vol.28 (41), p.14573-14587

2012

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Mechanistic and kinetic investigation on maximizing the formation of levoglucosan from cellulose during biomass pyrolysis

Fuel (Guildford), 2021-02, Vol.286, p.119444, Article 119444

2021

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Ab initio molecular dynamics study of the interlayer and micropore structure of aqueous montmorillonite clays

Geochimica et cosmochimica acta, 2015-11, Vol.169, p.17-29

2015

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Heterogeneous Trimetallic Nanoparticles as Catalysts

Chemical reviews, 2022-03, Vol.122 (6), p.6795-6849

2022

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A computational study of direct CO2 hydrogenation to methanol on Pd surfaces

Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (16), p.9360-9373

2022

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A computational study of direct CO hydrogenation to methanol on Pd surfaces

Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (16), p.936-9373

2022

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A computational study of direct CO 2 hydrogenation to methanol on Pd surfaces

Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (16), p.9360-9373

2022

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A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces

Physical chemistry chemical physics : PCCP, 2021-07, Vol.23 (27), p.14649-14661

2021

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SERS and DFT study of indigo adsorbed on silver nanostructured surface

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2018-12, Vol.205, p.465-469

2018

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The Critical Role of βPdZn Alloy in Pd/ZnO Catalysts for the Hydrogenation of Carbon Dioxide to Methanol

ACS catalysis, 2022-05, Vol.12 (9), p.5371-5379

2022

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Intrinsic stability enhancement and ionic migration reduction by fluorinated cations incorporated in hybrid lead halide perovskites

Journal of materials chemistry. C, Materials for optical and electronic devices, 2019, Vol.7 (18), p.5299-5306

2019

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Ring flipping in heterobimetallic Re-Ir complexes and its effect on structural isomerism: Dynamic NMR and DFT study

Journal of organometallic chemistry, 2017-08, Vol.843 (C), p.62-65

2017

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Mechanism of Isomerization and Methyl Migration in Heterobimetallic Rhenium–Iridium Complexes: Experimental and DFT Study

Organometallics, 2016-02, Vol.35 (4), p.605-611

2016

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Methanol synthesis from CO and H using supported Pd alloy catalysts

Faraday discussions, 2023-01, Vol.242, p.193-211

2023

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Investigation of the Pd(1-x)Znxalloy phase diagram usingab initiomodelling approaches

Journal of physics. Condensed matter, 2023-07, Vol.35 (40)

2023

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Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts

Faraday discussions, 2023-01, Vol.242, p.193-211

2023

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Methanol synthesis from CO 2 and H 2 using supported Pd alloy catalysts

Faraday discussions, 2023-01, Vol.242, p.193-211

2023

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Roadmap on data-centric materials science

Modelling and simulation in materials science and engineering, 2024-09, Vol.32 (6), p.63301

2024

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Mechanism of Me–Re Bond Addition to Platinum(II) and Dioxygen Activation by the Resulting Pt–Re Bimetallic Center

Inorganic chemistry, 2017-02, Vol.56 (4), p.2145-2152

2017

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First principles studies of the electronic and magnetic structures of the electronic and magnetic structures of [Fe(pz)2]x complex

Chemical physics, 2009, Vol.359 (1-3), p.14-20

2009

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Molecular dynamics of spin crossover: The (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]

Chemical physics, 2013-07, Vol.420, p.25-34

2013

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Spin crossover complexes [Fe(NH sub(2)trz) sub(3)](X) sub(2).nH sub(2)O investigated by means of polarized Raman scattering and DFT calculations

Physical chemistry chemical physics : PCCP, 2013-10, Vol.15 (41), p.18128-18137

2013

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Distributed Multiscale Simulations of Clay-Polymer Nanocomposites

MRS proceedings, 2012, Vol.1470 (1), p.6-11, Article mrss12-1470-xx02-07

2012

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Intrinsic stability enhancement and ionic migration reduction by fluorinated cations incorporated in hybrid lead halide perovskitesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8tc06308g

2019-05

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Spin crossover complexes [Fe(NH2trz)3](X)2nH2O investigated by means of polarized Raman scattering and DFT calculations

Physical chemistry chemical physics : PCCP, 2013, Vol.15 (41), p.18128-18137

2013

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ATR–FTIR and Density Functional Theory Study of the Structures, Energetics, and Vibrational Spectra of Phosphate Adsorbed onto Goethite

Mechanistic and kinetic investigation on maximizing the formation of levoglucosan from cellulose during biomass pyrolysis

Ab initio molecular dynamics study of the interlayer and micropore structure of aqueous montmorillonite clays

Heterogeneous Trimetallic Nanoparticles as Catalysts

A computational study of direct CO2 hydrogenation to methanol on Pd surfaces

A computational study of direct CO hydrogenation to methanol on Pd surfaces

A computational study of direct CO 2 hydrogenation to methanol on Pd surfaces

A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces

SERS and DFT study of indigo adsorbed on silver nanostructured surface

The Critical Role of βPdZn Alloy in Pd/ZnO Catalysts for the Hydrogenation of Carbon Dioxide to Methanol

Intrinsic stability enhancement and ionic migration reduction by fluorinated cations incorporated in hybrid lead halide perovskites

Ring flipping in heterobimetallic Re-Ir complexes and its effect on structural isomerism: Dynamic NMR and DFT study

Mechanism of Isomerization and Methyl Migration in Heterobimetallic Rhenium–Iridium Complexes: Experimental and DFT Study

Methanol synthesis from CO and H using supported Pd alloy catalysts

Investigation of the Pd(1-x)Znxalloy phase diagram usingab initiomodelling approaches

Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts

Methanol synthesis from CO 2 and H 2 using supported Pd alloy catalysts

Roadmap on data-centric materials science

Mechanism of Me–Re Bond Addition to Platinum(II) and Dioxygen Activation by the Resulting Pt–Re Bimetallic Center

First principles studies of the electronic and magnetic structures of the electronic and magnetic structures of [Fe(pz)2]x complex

Molecular dynamics of spin crossover: The (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]

Spin crossover complexes [Fe(NH sub(2)trz) sub(3)](X) sub(2).nH sub(2)O investigated by means of polarized Raman scattering and DFT calculations

Distributed Multiscale Simulations of Clay-Polymer Nanocomposites

Intrinsic stability enhancement and ionic migration reduction by fluorinated cations incorporated in hybrid lead halide perovskitesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8tc06308g

Spin crossover complexes [Fe(NH2trz)3](X)2nH2O investigated by means of polarized Raman scattering and DFT calculations

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