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Guidelines for the analysis of free energy calculations

Journal of computer-aided molecular design, 2015-05, Vol.29 (5), p.397-411

2015

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CO2 and CH4 adsorption on different rank coals: A thermodynamics study of surface potential, Gibbs free energy change and entropy loss

Fuel (Guildford), 2021-01, Vol.283, p.118886, Article 118886

2021

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3D 1T‐MoS2/CoS2 Heterostructure via Interface Engineering for Ultrafast Hydrogen Evolution Reaction

Small (Weinheim an der Bergstrasse, Germany), 2020-08, Vol.16 (33), p.e2002850-n/a

2020

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Shelley Claridge

Angewandte Chemie International Edition, 2021-11, Vol.60 (48), p.25186-25186

International ed. in English, 2021

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FreeSolv: a database of experimental and calculated hydration free energies, with input files

Journal of computer-aided molecular design, 2014-07, Vol.28 (7), p.711-720

2014

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Highly Active Si Sites Enabled by Negative Valent Ru for Electrocatalytic Hydrogen Evolution in LaRuSi

Angewandte Chemie International Edition, 2022-08, Vol.61 (32), p.e202206460-n/a

International ed. in English, 2022

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RosettaDDGPrediction for high‐throughput mutational scans: From stability to binding

Protein science, 2023-01, Vol.32 (1), p.e4527-n/a

2023

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Thermo‐Osmotic Energy Conversion Enabled by Covalent‐Organic‐Framework Membranes with Record Output Power Density

Angewandte Chemie International Edition, 2022-04, Vol.61 (18), p.e202116910-n/a

International ed. in English, 2022

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Defect Engineering of Oxygen‐Deficient Manganese Oxide to Achieve High‐Performing Aqueous Zinc Ion Battery

Advanced energy materials, 2019-04, Vol.9 (14), p.n/a

2019

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Engineering the Coordination Environment of Single‐Atom Platinum Anchored on Graphdiyne for Optimizing Electrocatalytic Hydrogen Evolution

Angewandte Chemie International Edition, 2018-07, Vol.57 (30), p.9382-9386

International ed. in English, 2018

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Regulating Water‐Reduction Kinetics in Cobalt Phosphide for Enhancing HER Catalytic Activity in Alkaline Solution

Advanced materials (Weinheim), 2017-07, Vol.29 (28), p.n/a

2017

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Engineering Ni2P-NiSe2 heterostructure interface for highly efficient alkaline hydrogen evolution

Applied catalysis. B, Environmental, 2020-03, Vol.262, p.118245, Article 118245

2020

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Single-atom Ir and Ru anchored on graphitic carbon nitride for efficient and stable electrocatalytic/photocatalytic hydrogen evolution

Applied catalysis. B, Environmental, 2022-08, Vol.310, p.121318, Article 121318

2022

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Optimizing Hydrogen Binding on Ru Sites with RuCo Alloy Nanosheets for Efficient Alkaline Hydrogen Evolution

Angewandte Chemie International Edition, 2022-01, Vol.61 (4), p.e202113664-n/a

International ed. in English, 2022

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Electrochemical potential window of battery electrolytes: the HOMO–LUMO misconception

Energy & environmental science, 2018-01, Vol.11 (9), p.2306-2309

2018

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Modulation of nucleation and crystallization in PbI2 films promoting preferential perovskite orientation growth for efficient solar cells

Energy & environmental science, 2023-01, Vol.16 (1), p.252-264

2023

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An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package

Journal of computational chemistry, 2023-10, Vol.44 (28), p.2166-2183

2023

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New two-dimensional transition metal borides for Li ion batteries and electrocatalysis

Journal of materials chemistry. A, Materials for energy and sustainability, 2017, Vol.5 (45), p.23530-23535

2017

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Surface‐Adsorbed Carboxylate Ligands on Layered Double Hydroxides/Metal–Organic Frameworks Promote the Electrocatalytic Oxygen Evolution Reaction

Angewandte Chemie International Edition, 2021-08, Vol.60 (33), p.18129-18137

International ed. in English, 2021

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DynaMut2: Assessing changes in stability and flexibility upon single and multiple point missense mutations

Protein science, 2021-01, Vol.30 (1), p.60-69

2021

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Ligand binding free energy and kinetics calculation in 2020

Wiley interdisciplinary reviews. Computational molecular science, 2020-07, Vol.10 (4), p.e1455-n/a

Limongelli, Vittorio

2020

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Transition metal modification and carbon vacancy promoted Cr2CO2 (MXenes): a new opportunity for a highly active catalyst for the hydrogen evolution reaction

Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (42), p.20956-20965

2018

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The Crystal Plane is not the Key Factor for CO2‐to‐Methane Electrosynthesis on Reconstructed Cu2O Microparticles

Angewandte Chemie International Edition, 2022-02, Vol.61 (7), p.n/a

International ed. in English, 2022

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Boosting Electroreduction Kinetics of Nitrogen to Ammonia via Tuning Electron Distribution of Single‐Atomic Iron Sites

Angewandte Chemie International Edition, 2021-04, Vol.60 (16), p.9078-9085

International ed. in English, 2021

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The Markov blankets of life: autonomy, active inference and the free energy principle

Journal of the Royal Society interface, 2018-01, Vol.15 (138), p.20170792

2018

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Guidelines for the analysis of free energy calculations

CO2 and CH4 adsorption on different rank coals: A thermodynamics study of surface potential, Gibbs free energy change and entropy loss

3D 1T‐MoS2/CoS2 Heterostructure via Interface Engineering for Ultrafast Hydrogen Evolution Reaction

Shelley Claridge

FreeSolv: a database of experimental and calculated hydration free energies, with input files

Highly Active Si Sites Enabled by Negative Valent Ru for Electrocatalytic Hydrogen Evolution in LaRuSi

RosettaDDGPrediction for high‐throughput mutational scans: From stability to binding

Thermo‐Osmotic Energy Conversion Enabled by Covalent‐Organic‐Framework Membranes with Record Output Power Density

Defect Engineering of Oxygen‐Deficient Manganese Oxide to Achieve High‐Performing Aqueous Zinc Ion Battery

Engineering the Coordination Environment of Single‐Atom Platinum Anchored on Graphdiyne for Optimizing Electrocatalytic Hydrogen Evolution

Regulating Water‐Reduction Kinetics in Cobalt Phosphide for Enhancing HER Catalytic Activity in Alkaline Solution

Engineering Ni2P-NiSe2 heterostructure interface for highly efficient alkaline hydrogen evolution

Single-atom Ir and Ru anchored on graphitic carbon nitride for efficient and stable electrocatalytic/photocatalytic hydrogen evolution

Optimizing Hydrogen Binding on Ru Sites with RuCo Alloy Nanosheets for Efficient Alkaline Hydrogen Evolution

Electrochemical potential window of battery electrolytes: the HOMO–LUMO misconception

Modulation of nucleation and crystallization in PbI2 films promoting preferential perovskite orientation growth for efficient solar cells

An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package

New two-dimensional transition metal borides for Li ion batteries and electrocatalysis

Surface‐Adsorbed Carboxylate Ligands on Layered Double Hydroxides/Metal–Organic Frameworks Promote the Electrocatalytic Oxygen Evolution Reaction

DynaMut2: Assessing changes in stability and flexibility upon single and multiple point missense mutations

Ligand binding free energy and kinetics calculation in 2020

Transition metal modification and carbon vacancy promoted Cr2CO2 (MXenes): a new opportunity for a highly active catalyst for the hydrogen evolution reaction

The Crystal Plane is not the Key Factor for CO2‐to‐Methane Electrosynthesis on Reconstructed Cu2O Microparticles

Boosting Electroreduction Kinetics of Nitrogen to Ammonia via Tuning Electron Distribution of Single‐Atomic Iron Sites

The Markov blankets of life: autonomy, active inference and the free energy principle

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