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Disparate Impact of Oxidative Host Defenses Determines the Fate of Salmonella during Systemic Infection in Mice

Cell host & microbe, 2014-01, Vol.15 (1), p.72-83

2014

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Parallel exploitation of diverse host nutrients enhances Salmonella virulence

PLoS pathogens, 2013-04, Vol.9 (4), p.e1003301-e1003301

2013

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Disproportionation of the Uranyl(V) Coordination Complexes in Aqueous Solution through Outer-Sphere Electron Transfer

Inorganic chemistry, 2021-12, Vol.60 (24), p.18832-18842

2021

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Novel Aspects of the Acid Response Network of E. coli K-12 Are Revealed by a Study of Transcriptional Dynamics

Journal of molecular biology, 2010-09, Vol.401 (5), p.726-742

2010

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Low temperature CVD growth of PbS films on plastic substrates

Chemical communications (Cambridge, England), 2011-01, Vol.47 (7), p.1991-1993

2011

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Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

Physical chemistry chemical physics : PCCP, 2019-02, Vol.21 (6), p.3227-3241

2019

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RcsB Is Required for Inducible Acid Resistance in Escherichia coli and Acts at gadE-Dependent and -Independent Promoters

Journal of Bacteriology, 2011-07, Vol.193 (14), p.3653-3656

2011

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Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy

Minerals (Basel), 2021-11, Vol.11 (11), p.1241

2021

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Uranyl‐Bound Tetra‐Dentate Non‐Innocent Ligands: Prediction of Structure and Redox Behaviour Using Density Functional Theory

Chemphyschem, 2019-07, Vol.20 (14), p.1869-1878

2019

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Standard Free Energy of Binding from a One-Dimensional Potential of Mean Force

Journal of chemical theory and computation, 2009-04, Vol.5 (4), p.909-918

2009

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A neural network potential based on pairwise resolved atomic forces and energies

Journal of computational chemistry, 2024-05, Vol.45 (14), p.1143-1151

2024

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Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules

Journal of chemical theory and computation, 2007-09, Vol.3 (5), p.1656-1664

2007

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Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces

International journal of quantum chemistry, 2022-11, Vol.122 (21), p.n/a

2022

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QM/MM studies of Ni-Fe hydrogenases : the effect of enzyme environment on the structure and energies of the inactive and active states

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (29), p.4249-4257

2008

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Hydrophilic 2,9-bis-triazolyl-1,10-phenanthroline ligands enable selective Am(iii) separation: a step further towards sustainable nuclear energy

Chemical communications (Cambridge, England), 2017-05, Vol.53 (36), p.5001-5004

2017

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Inhibitors of PIM-1 Kinase: A Computational Analysis of the Binding Free Energies of a Range of Imidazo [1,2-b] Pyridazines

Journal of chemical information and modeling, 2010-03, Vol.50 (3), p.368-379

2010

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Adduct Ions as Diagnostic Probes of Metallosupramolecular Complexes Using Ion Mobility Mass Spectrometry

Inorganic chemistry, 2023-02, Vol.62 (6), p.2672-2679

2023

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Mechanism of Nitrite Reduction at T2Cu Centers: Electronic Structure Calculations of Catalysis by Copper Nitrite Reductase and by Synthetic Model Compounds

The journal of physical chemistry. B, 2007-05, Vol.111 (19), p.5511-5517

2007

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Disassembly Mechanisms and Energetics of Polymetallic Rings and Rotaxanes

Journal of the American Chemical Society, 2022-12, Vol.144 (49), p.22528-22539

2022

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Conformational Flexibility of Hybrid [3]- and [4]-Rotaxanes

Journal of the American Chemical Society, 2020-09, Vol.142 (37), p.15941-15949

2020

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A new method for the generation of realistic atomistic models of siliceous MCM-41

Microporous and mesoporous materials, 2016-07, Vol.228, p.215-223

2016

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Atomistic Simulations of Calcium Uranyl(VI) Carbonate Adsorption on Calcite and Stepped-Calcite Surfaces

Environmental science & technology, 2012-07, Vol.46 (14), p.7587-7594

2012

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Exploring electronic effects on the partitioning of actinides(iii) from lanthanides(iii) using functionalised bis-triazinyl phenanthroline ligands

Dalton transactions : an international journal of inorganic chemistry, 2016-01, Vol.45 (45), p.18102-18112

2016

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Gold() bridged dimeric and trimeric heterometallic {CrNi}-based qubit systems and their characterization

Dalton transactions : an international journal of inorganic chemistry, 2021-03, Vol.5 (12), p.439-4395

2021

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An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenase

Philosophical transactions of the Royal Society of London. Series B. Biological sciences, 2006-08, Vol.361 (1472), p.1387

2006

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Disparate Impact of Oxidative Host Defenses Determines the Fate of Salmonella during Systemic Infection in Mice

Parallel exploitation of diverse host nutrients enhances Salmonella virulence

Disproportionation of the Uranyl(V) Coordination Complexes in Aqueous Solution through Outer-Sphere Electron Transfer

Novel Aspects of the Acid Response Network of E. coli K-12 Are Revealed by a Study of Transcriptional Dynamics

Low temperature CVD growth of PbS films on plastic substrates

Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

RcsB Is Required for Inducible Acid Resistance in Escherichia coli and Acts at gadE-Dependent and -Independent Promoters

Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy

Uranyl‐Bound Tetra‐Dentate Non‐Innocent Ligands: Prediction of Structure and Redox Behaviour Using Density Functional Theory

Standard Free Energy of Binding from a One-Dimensional Potential of Mean Force

A neural network potential based on pairwise resolved atomic forces and energies

Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules

Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces

QM/MM studies of Ni-Fe hydrogenases : the effect of enzyme environment on the structure and energies of the inactive and active states

Hydrophilic 2,9-bis-triazolyl-1,10-phenanthroline ligands enable selective Am(iii) separation: a step further towards sustainable nuclear energy

Inhibitors of PIM-1 Kinase: A Computational Analysis of the Binding Free Energies of a Range of Imidazo [1,2-b] Pyridazines

Adduct Ions as Diagnostic Probes of Metallosupramolecular Complexes Using Ion Mobility Mass Spectrometry

Mechanism of Nitrite Reduction at T2Cu Centers: Electronic Structure Calculations of Catalysis by Copper Nitrite Reductase and by Synthetic Model Compounds

Disassembly Mechanisms and Energetics of Polymetallic Rings and Rotaxanes

Conformational Flexibility of Hybrid [3]- and [4]-Rotaxanes

A new method for the generation of realistic atomistic models of siliceous MCM-41

Atomistic Simulations of Calcium Uranyl(VI) Carbonate Adsorption on Calcite and Stepped-Calcite Surfaces

Exploring electronic effects on the partitioning of actinides(iii) from lanthanides(iii) using functionalised bis-triazinyl phenanthroline ligands

Gold() bridged dimeric and trimeric heterometallic {CrNi}-based qubit systems and their characterization

An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenase

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