4.6 Article

Exploring Metal Nanocluster Catalysts for Ammonia Synthesis Using Informatics Methods: A Concerted Effort of Bayesian Optimization, Swarm Intelligence, and First-Principles Computation

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Concepts of Computational Approach to Explore Heterogeneous Catalysts for Direct Methane Conversion

Yuta Tsuji et al.

Summary: The nonoxidative coupling of methane is a focus of research due to its production of ethane and hydrogen. This Concept article proposes a solution to the issues of low conversion at low temperatures and carbon deposition at high temperatures. By considering reaction enthalpy and energy differences, a catalyst search guideline is provided to suppress carbon deposition while maintaining high conversion rates. The alloy MgPt is shown to be a promising candidate that satisfies these requirements. Validation experiments for MgPt's catalytic performance are also discussed.

CHEMCATCHEM (2023)

Article Chemistry, Multidisciplinary

Efficient and enhanced sampling of drug-like chemical space for virtual screening and molecular design using modern machine learning methods

Manan Goel et al.

Summary: Drug design involves identifying and designing new molecules that have desirable properties and bind well to target receptors. Traditional methods have limitations, leading researchers to model virtual screening as a search space problem and use machine learning to reduce computational experiments. Generative methods approximate the entire drug-like chemical space and focus on efficient molecule sampling based on specific properties or receptor structures. This review highlights the importance of modern machine learning methods in enhancing sampling capability beyond conventional screening methods and encourages further development in addressing key aspects of drug design.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2023)

Review Chemistry, Multidisciplinary

Catalysts informatics: paradigm shift towards data-driven catalyst design

Keisuke Takahashi et al.

Summary: Designing catalysts is challenging due to the various factors involved. Catalysts informatics provides an alternative approach by designing catalysts based on trends and patterns found in catalysts data. This study introduces three key concepts: experimental catalysts database, knowledge extraction from data, and a catalysts informatics platform. The role of catalysts informatics is demonstrated through the example of methane oxidation. This work covers data generation, machine learning, catalysts network method, small data design, informatics platform, and the future of catalysts informatics.

CHEMICAL COMMUNICATIONS (2023)

Article Chemistry, Physical

Carbon vacancy-assisted stabilization of individual Cu5 clusters on graphene. Insights from ab initio molecular dynamics

Lenard L. Carroll et al.

Summary: Recent advances in synthesis and characterization methods have enabled the controllable fabrication of atomically precise metal clusters (AMCs) of subnanometer size that possess unique physical and chemical properties. Innovative methods to stabilize these AMCs upon surface deposition are needed, as their special properties are lost due to sintering into larger nanoparticles. The study employed dispersion-corrected density functional theory (DFT-D3) and ab initio molecular dynamics (AIMD) simulations to investigate the stabilization of Cu-5 clusters on graphene substrates. The findings demonstrate the potential of using graphene-based substrates as an effective platform for the stabilization of monodisperse atomically precise Cu-5 clusters.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)

Article Chemistry, Physical

Bayesian optimization of the composition of the lanthanide metal-organic framework MIL-103 for white-light emission

Yu Kitamura et al.

Summary: To achieve white light emission in lanthanide metal-organic frameworks (Ln-MOFs), the stoichiometric ratio of metal-salts in Ln-MOFs needs to be optimized. Bayesian optimization technique was employed to optimize the ratio. MIL-103 (Ln(BTB)(H2O), H3BTB = 1,3,5-tris(4-carboxyphenyl)benzene) with white light emission was successfully synthesized.

MOLECULAR SYSTEMS DESIGN & ENGINEERING (2023)

Review Chemistry, Multidisciplinary

Recent advances in photocatalytic nitrogen fixation and beyond

Yunxia Wei et al.

Summary: This mini review summarizes the recent advances in materials sciences for photocatalytic nitrogen fixation and discusses the research on the synthesis of ammonia and other high-value chemicals.

NANOSCALE (2022)

Article Chemistry, Multidisciplinary

Controlling the nucleation and growth of ultrasmall metal nanoclusters with MoS2 grain boundaries

Yongliang Shi et al.

Summary: The study demonstrates that MoS2 grain boundaries can stabilize Pt nanoclusters, particularly up to a size of nearly ten atoms, indicating potential applications for enhanced stabilization in high-temperature scenarios.

NANOSCALE (2022)

Article Chemistry, Applied

Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption

Yuta Tsuji et al.

Summary: The manuscript presents a comprehensive and efficient method for systematically searching for stable structures of metal nanoclusters catalyzing reactions involving hydrogen. By utilizing a supercomputer, the particle swarm optimization algorithm, and density functional theory, the study focuses on metallic elements Fe, Ni, and Cu to explore their structures and hydrogen affinity changes. The goal is to identify clusters that are useful as catalysts through surface calculations as a reference.

TOPICS IN CATALYSIS (2022)

Article Multidisciplinary Sciences

Sample-efficient parameter exploration of the powder film drying process using experiment-based Bayesian optimization

Kohei Nagai et al.

Summary: In this study, a Bayesian optimization method is used to explore the production process parameters of powder film forming. By combining experimental and data-driven approaches, the optimal parameter sets were found with a significantly reduced number of experiments. The mechanism of film formation was also inferred.

SCIENTIFIC REPORTS (2022)

Article Chemistry, Multidisciplinary

Studies of a Highly Active Cobalt Atomic Cluster Catalyst for Ammonia Synthesis

Xuanbei Peng et al.

Summary: The study demonstrates the synthesis of cobalt atomic dimers as catalysts for NH3 synthesis and the activation of N-2 over these clusters. Spectroscopy studies reveal that the cobalt atomic dimers provide active sites for strong metal-support interactions and interclustering interactions, resulting in low activation energy and high catalytic activity in NH3 synthesis.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2022)

Article Chemistry, Multidisciplinary

Size sensitivity of supported Ru catalysts for ammonia synthesis: From nanoparticles to subnanometric clusters and atomic clusters

Lingling Li et al.

Summary: The study investigates the synthesis of Ru catalysts with different sizes, and finds that sub-nanometric Ru atomic clusters display superior performance and high turnover frequency in NH3 synthesis compared to nanoparticles.
Article Materials Science, Multidisciplinary

Optimization of the elastic properties of block copolymers using coarse-grained simulation and an artificial neural network

Takeshi Aoyagi

Summary: This study presents the design of polymer structures with desired stress-strain properties using coarse-grained molecular dynamics simulations and artificial neural networks. Through simulation and optimization, a polymer structure that agrees with the predicted curve is obtained, providing an efficient method for material design.

COMPUTATIONAL MATERIALS SCIENCE (2022)

Review Polymer Science

Data-driven approaches for structure-property relationships in polymer science for prediction and understanding

Yoshifumi Amamoto

Summary: This review introduces recent developments in data-driven approaches for structure-property relationships in polymer science. It emphasizes the significant challenge of understanding the unique structures and properties generated by long molecular chains, and summarizes related research reports and methods.

POLYMER JOURNAL (2022)

Article Biotechnology & Applied Microbiology

Bayesian optimization for chemical products and functional materials

Ke Wang et al.

Summary: This review discusses the importance of artificial intelligence and machine learning in the design of chemical-based products and functional materials. It highlights the recent applications of Bayesian optimization in various areas such as molecular design, drug discovery, and additive manufacturing, showcasing its efficiency compared to traditional search methods. Additionally, it introduces the essential equations for Bayesian optimization and current research directions in the field.

CURRENT OPINION IN CHEMICAL ENGINEERING (2022)

Article Chemistry, Physical

Emergence of local scaling relations in adsorption energies on high-entropy alloys

Wissam A. Saidi

Summary: This study evaluates the applicability of scaling rules on high-entropy alloy surfaces for hydrogen-containing molecules and finds a local linear dependence between the configuration-averaged adsorption energies, which hinders the optimization of multistep reactions.

NPJ COMPUTATIONAL MATERIALS (2022)

Article Chemistry, Multidisciplinary

Toward Sabatier Optimal for Ammonia Synthesis with Paramagnetic Phase of Ferromagnetic Transition Metal Catalysts

Gaomou Xu et al.

Summary: By utilizing a second-order ferromagnetic-paramagnetic phase transition, we have discovered that ferromagnetic catalysts can achieve the Sabatier optimal and enhance ammonia synthesis activity. This interdisciplinary finding opens up a new avenue for reevaluating the catalytic performances of paramagnetic phases of ferromagnetic materials in heterogeneous catalysis.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Article Chemistry, Multidisciplinary

Exploring the Optimal Alloy for Nitrogen Activation by Combining Bayesian Optimization with Density Functional Theory Calculations

Kazuki Okazawa et al.

Summary: In this study, a combination of Bayesian optimization and density functional theory calculations was used to search for the optimal binary alloy catalyst for nitrogen activation reactions. The results showed that using Bayesian optimization is more efficient than random search in finding the alloy catalyst.

ACS OMEGA (2022)

Article Computer Science, Interdisciplinary Applications

Bayesian optimization package: PHYSBO

Yuichi Motoyama et al.

Summary: PHYSBO is a Python library for fast and scalable Bayesian optimization, developed mainly for application in basic sciences such as physics and materials science. It can be used to find better solutions for both single and multi-objective optimization problems by selecting an appropriate input from candidate inputs with the help of machine learning prediction.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Article Computer Science, Interdisciplinary Applications

Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures

Yuichi Motoyama et al.

Summary: 2DMAT is an open-source data analysis framework designed for experimental measurements of two-dimensional material structures. It offers five analysis methods, including optimization and Monte Carlo methods, implemented through parallel computation. The current version is applicable to various experiments and can generate diffraction intensity data from atomic positions.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Article Chemistry, Multidisciplinary

Oxidative Addition of Methane and Reductive Elimination of Ethane and Hydrogen on Surfaces: From Pure Metals to Single Atom Alloys

Yuta Tsuji et al.

Summary: The oxidative addition of CH4 on the catalyst surface produces CH3 and H. If the CH3 species couple with each other, reductive elimination of C2H6 can be achieved. This study focuses on approaching this problem from a molecular aspect and utilizing concepts from organometallic or complex chemistry. The use of surface reaction diagrams obtained by extending the concepts of the Walsh diagram is emphasized, along with thorough discussions on C-H bond activation (oxidative addition) and C-C and H-H bond formation (reductive elimination) on metal catalyst surfaces from the perspective of orbital theory.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Article Chemistry, Multidisciplinary

Synthesis of Heterogeneous Catalysts in Catalyst Informatics to Bridge Experiment and High-Throughput Calculation

Keisuke Takahashi et al.

Summary: This study proposes the combination of high-throughput calculations and catalyst informatics as an alternative method for designing heterogeneous catalysts. By performing calculations on 1972 catalyst surface planes for the oxidative coupling of methane (OCM) reaction, key elements were unveiled and several catalysts for the OCM reaction were designed. The results suggest that designing catalysts using high-throughput calculations is achievable if appropriate trends and patterns within the generated data are identified.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Article Chemistry, Applied

Breaking the scaling relations for efficient N2-to-NH3 conversion by a bowl active site design: Insight from LaRuSi and isostructural electrides

Ya-Fei Jiang et al.

Summary: The catalytic mechanisms of N-2-to-NH3 conversion on the lanthanide intermetallic electride catalyst LaRuSi were investigated, revealing the presence of a bowl active site that can break the scaling relations and enable highly efficient catalysis.

CHINESE JOURNAL OF CATALYSIS (2022)

Article Chemistry, Physical

Vanadium Hydride as an Ammonia Synthesis Catalyst

Yu Cao et al.

Summary: Early transition metals V and Nb show enhanced catalytic activity through hydride diffusion due to their body-centered cubic (bcc) related structures and relatively lower M-N bond strengths. The activity of vanadium hydride surpasses previously reported hydrogenated titanium and is comparable to TiH2 and Cs-Ru/MgO at 400°C under 5 MPa. These findings suggest potential for developing new single-phase hydride catalysts for previously overlooked elements without compromising activity levels.

CHEMCATCHEM (2021)

Review Chemistry, Multidisciplinary

Development of Electrocatalysts for Efficient Nitrogen Reduction Reaction under Ambient Condition

Dong Liu et al.

Summary: Efficient electrocatalysts play a crucial role in the electrochemical synthesis of ammonia. This review systematically summarizes recent developments in novel electrocatalysts and discusses various strategies to enhance catalytic performance.

ADVANCED FUNCTIONAL MATERIALS (2021)

Article Chemistry, Multidisciplinary

From Infection Clusters to Metal Clusters: Significance of the Lowest Occupied Molecular Orbital (LOMO)

Yuta Tsuji et al.

Summary: This paper details the nature of the lowest-energy electrons, introduces the concept of the lowest occupied molecular orbital (LOMO), and explores its correspondence in chemistry and mathematics. It suggests that eigenvector centrality can be instrumental in solving chemistry problems and has implications for current challenges facing humanity. The paper also proposes predicting the binding energy of metal atoms to clusters based on LOMO coefficients.

ACS OMEGA (2021)

Article Materials Science, Multidisciplinary

Accelerating materials discovery with Bayesian optimization and graph deep learning

Yunxing Zuo et al.

Summary: The utilization of Bayesian optimization with symmetry constraints and a graph deep learning energy model allows for DFT-free relaxations of crystal structures, significantly improving the accuracy of ML-predicted properties and leading to the discovery and synthesis of novel ultra-incompressible hard crystals with exceptional properties.

MATERIALS TODAY (2021)

Article Chemistry, Physical

In situ modification of cobalt on MXene/TiO2 as composite photocatalyst for efficient nitrogen fixation

Wanguo Gao et al.

Summary: Modulating the binding of reactants or products with catalysts is an effective way to enhance photocatalytic activity. Introducing Co into MXene@TiO2 catalysts adjusts surface reactivity, promoting product desorption and active site efficiency. The optimal catalyst shows remarkable NH4+ production and stability.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2021)

Article Chemistry, Physical

Electronic Origin of Catalytic Activity of TiH2 for Ammonia Synthesis

Yuta Tsuji et al.

Summary: Transition metals like titanium can easily form nitrides and hydrides on the surface, but not ammonia synthesis due to high Fermi level. However, the Fermi level of titanium hydride (TiH2) allows it to act as an effective catalyst for ammonia synthesis under specific conditions. The presence of nitrides on the TiH2 surface reduces the activation barrier for N-H bond formation by oxidizing nearby titanium atoms, leading to good agreement between theory and experiment.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Chemistry, Multidisciplinary

Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction**

Jack K. Pedersen et al.

Summary: This study utilizes Bayesian optimization and DFT modeling to predict the most active compositions in high-entropy alloys, verifies the discovered optima through experimental validation, and offers insight into the number of experiments needed for optimizing the vast compositional space of multimetallic alloys.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

Article Chemistry, Physical

Optimization of High-Entropy Alloy Catalyst for Ammonia Decomposition and Ammonia Synthesis

Wissam A. Saidi et al.

Summary: The successful synthesis of high-entropy alloy (HEA) nanoparticles opens up a new frontier in materials science, particularly in the fields of catalysis, structural alloys, and energetic materials. Using computational modeling, a model was built to rapidly calculate the adsorption energy of H, N, and NHx species on CoMoFeNiCu alloy surfaces, showing that a specific Co/Mo ratio can enhance the ammonia decomposition activity.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Article Chemistry, Physical

Cooperative Single-Atom Active Centers for Attenuating the Linear Scaling Effect in the Nitrogen Reduction Reaction

Ke Ye et al.

Summary: This study elucidates how the cooperation of two adjacent active centers can attenuate the linear scaling effect in the nitrogen reduction reaction. Bridge-on adsorption of dinitrogen-containing species shifts the adsorption balance between N2H and NH2 towards N2H, thus loosening the constraints of scaling relationships in the NRR.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Article Chemistry, Physical

Bonding of C1 fragments on metal nanoclusters: a search for methane conversion catalysts with swarm intelligence

Mikiya Hori et al.

Summary: The theoretical study reveals that Ni nanoclusters preferentially adsorb stable C as a species, while Fe and Co nanoclusters adsorb CH and CH3, and Cu nanoclusters adsorb CH3; Zn nanoclusters do not chemisorb any C-1 fragment. Ni shows the highest methane activation capacity, while Zn is unable to activate methane, making it unlikely for direct methane conversion catalyst applications.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Review Nanoscience & Nanotechnology

Recent Advances in Nonprecious Metal Oxide Electrocatalysts and Photocatalysts for N2 Reduction Reaction under Ambient Condition

Tong Xu et al.

Summary: NH3 plays a crucial role in agriculture, fertilizer production, and the chemical industry. The use of nonprecious metal oxides (NPMOs) as electrocatalysts and photocatalysts for NH3 production has garnered attention due to their ease of synthesis, lower cost, and environmental friendliness.

SMALL SCIENCE (2021)

Review Chemistry, Physical

Machine Learning for Catalysis Informatics: Recent Applications and Prospects

Takashi Toyao et al.

ACS CATALYSIS (2020)

Article Materials Science, Multidisciplinary

Intermetallic compounds in catalysis - a versatile class of materials meets interesting challenges

Marc Armbruester

SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS (2020)

Article Chemistry, Physical

Optimization of Work Function via Bayesian Machine Learning Combined with First-Principles Calculation

Wataru Hashimoto et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Review Chemistry, Physical

Recent Advances in Heterogeneous Catalysis for Ammonia Synthesis

Vijaykumar S. Marakatti et al.

CHEMCATCHEM (2020)

Article Multidisciplinary Sciences

Vacancy-enabled N2activation for ammonia synthesis on an Ni-loaded catalyst

Tian-Nan Ye et al.

NATURE (2020)

Article Chemistry, Physical

An Electrochemical Haber-Bosch Process

Vasileios Kyriakou et al.

Review Chemistry, Multidisciplinary

Wet-Chemical Strategy for Atom-Precise Metal Cluster Catalysts

Takane Imaoka et al.

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2019)

Article Multidisciplinary Sciences

Interface structure prediction via CALYPSO method

Bo Gao et al.

SCIENCE BULLETIN (2019)

Review Chemistry, Applied

Recent progress towards mild-condition ammonia synthesis

Qianru Wang et al.

JOURNAL OF ENERGY CHEMISTRY (2019)

Article Chemistry, Multidisciplinary

Low-Temperature Synthesis of Perovskite Oxynitride-Hydrides as Ammonia Synthesis Catalysts

Masaaki Kitano et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Article Chemistry, Physical

The Rise of Catalyst Informatics: Towards Catalyst Genomics

Keisuke Takahashi et al.

CHEMCATCHEM (2019)

Review Chemistry, Physical

Single Atoms on Graphene for Energy Storage and Conversion

Linlin Zhang et al.

SMALL METHODS (2019)

Review Chemistry, Physical

Rethinking the Nitrogenase Mechanism: Activating the Active Site

Trixia M. Buscagan et al.

Article Chemistry, Multidisciplinary

Surface Single-Cluster Catalyst for N-2-to-NH3 Thermal Conversion

Xue-Lu Ma et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Physical

High Electron Density on Ru in Intermetallic YRu2: The Application to Catalyst for Ammonia Synthesis

Takaya Ogawa et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Chemistry, Physical

Toward Effective Utilization of Methane: Machine Learning Prediction of Adsorption Energies on Metal Alloys

Takashi Toyao et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Chemistry, Physical

Experimentally Validated Structures of Supported Metal Nanoclusters on MoS2

Yongliang Shi et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Chemistry, Physical

Thermodynamically accessible titanium clusters TiN, N=2-32

Tomas Lazauskas et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Multidisciplinary Sciences

Heterogeneous Fe-3 single-cluster catalyst for ammonia synthesis via an associative mechanism

Jin-Cheng Liu et al.

NATURE COMMUNICATIONS (2018)

Proceedings Paper Materials Science, Multidisciplinary

Shape design of a reflecting surface using Bayesian Optimization

X. Garcia-Santiago et al.

INTERNATIONAL WORKSHOP ON METAMATERIAL-BY-DESIGN (2018)

Article Chemistry, Multidisciplinary

Titanium-Based Hydrides as Heterogeneous Catalysts for Ammonia Synthesis

Yoji Kobayashi et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Proceedings Paper Engineering, Electrical & Electronic

Global optimization of complex optical structures using Bayesian optimization based on Gaussian processes

Philipp-Immanuel Schneider et al.

DIGITAL OPTICAL TECHNOLOGIES 2017 (2017)

Review Chemistry, Multidisciplinary

Interplay between Theory and Experiment for Ammonia Synthesis Catalyzed by Transition Metal Complexes

Hiromasa Tanaka et al.

ACCOUNTS OF CHEMICAL RESEARCH (2016)

Article Materials Science, Multidisciplinary

CALYPSO structure prediction method and its wide application

Hui Wang et al.

COMPUTATIONAL MATERIALS SCIENCE (2016)

Article Chemistry, Physical

DFT-D3 Study of Molecular N2 and H2 Activation on Co3Mo3N Surfaces

Constantinos D. Zeinalipour-Yazdi et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Chemistry, Multidisciplinary

Water Durable Electride Y5Si3: Electronic Structure and Catalytic Activity for Ammonia Synthesis

Yangfan Lu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Chemistry, Inorganic & Nuclear

Revisiting Ir(CO)3Cl

Yuta Tsuji et al.

POLYHEDRON (2016)

Review Engineering, Electrical & Electronic

Taking the Human Out of the Loop: A Review of Bayesian Optimization

Bobak Shahriari et al.

PROCEEDINGS OF THE IEEE (2016)

Review Chemistry, Applied

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

Jeffrey Greeley

ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 7 (2016)

Article Chemistry, Physical

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Andrew J. Medford et al.

JOURNAL OF CATALYSIS (2015)

Article Materials Science, Multidisciplinary

The structural, electronic and magnetic properties of Gas8-xMnxAs8 clusters

Gangxu Gu et al.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2015)

Review Chemistry, Multidisciplinary

Nonscalable Oxidation Catalysis of Gold Clusters

Seiji Yamazoe et al.

ACCOUNTS OF CHEMICAL RESEARCH (2014)

Article Biochemistry & Molecular Biology

Polarizability of neutral copper clusters

Pablo Jaque et al.

JOURNAL OF MOLECULAR MODELING (2014)

Review Chemistry, Physical

Scaling relations between adsorption energies for computational screening and design of catalysts

Matthew M. Montemore et al.

CATALYSIS SCIENCE & TECHNOLOGY (2014)

Review Chemistry, Applied

Ammonia synthesis catalyst 100 years: Practice, enlightenment and challenge

Huazhang Liu

CHINESE JOURNAL OF CATALYSIS (2014)

Article Computer Science, Interdisciplinary Applications

New developments in evolutionary structure prediction algorithm USPEX

Andriy O. Lyakhov et al.

COMPUTER PHYSICS COMMUNICATIONS (2013)

Article Chemistry, Physical

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

Katja Hansen et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Multidisciplinary Sciences

Dinitrogen Cleavage and Hydrogenation by a Trinuclear Titanium Polyhydride Complex

Takanori Shima et al.

SCIENCE (2013)

Review Chemistry, Multidisciplinary

Colloidal nanoparticle clusters: functional materials by design

Zhenda Lu et al.

CHEMICAL SOCIETY REVIEWS (2012)

Review Chemistry, Multidisciplinary

Sub-nanometre sized metal clusters: from synthetic challenges to the unique property discoveries

Yizhong Lu et al.

CHEMICAL SOCIETY REVIEWS (2012)

Article Computer Science, Interdisciplinary Applications

CALYPSO: A method for crystal structure prediction

Yanchao Wang et al.

COMPUTER PHYSICS COMMUNICATIONS (2012)

Article Chemistry, Physical

Particle-swarm structure prediction on clusters

Jian Lv et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Multidisciplinary

Ammonia synthesis using a stable electride as an electron donor and reversible hydrogen store

Masaaki Kitano et al.

NATURE CHEMISTRY (2012)

Article Chemistry, Physical

Gas phase metal cluster model systems for heterogeneous catalysis

Sandra M. Lang et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Physics, Multidisciplinary

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Matthias Rupp et al.

PHYSICAL REVIEW LETTERS (2012)

Article Chemistry, Multidisciplinary

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2011)

Article Thermodynamics

Methane oxidation over catalytic copper oxides nanowires

Yunzhe Feng et al.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2011)

Article Materials Science, Multidisciplinary

Crystal structure prediction via particle-swarm optimization

Yanchao Wang et al.

PHYSICAL REVIEW B (2010)

Review Chemistry, Multidisciplinary

Reactions at surfaces: From atoms to complexity (Nobel lecture)

Gerhard Ertl

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)

Review Chemistry, Multidisciplinary

Nanoalloys: From theory to applications of alloy clusters and nanoparticles

Riccardo Ferrando et al.

CHEMICAL REVIEWS (2008)

Article Geosciences, Multidisciplinary

How a century of ammonia synthesis changed the world

Jan Willem Erisman et al.

NATURE GEOSCIENCE (2008)

Review Chemistry, Multidisciplinary

Global minimum structure searches via particle swarm optimization

Seth T. Call et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Multidisciplinary Sciences

Ammonia synthesis from first-principles calculations

K Honkala et al.

SCIENCE (2005)

Article Chemistry, Multidisciplinary

Accurate description of van der Waals complexes by density functional theory including empirical corrections

S Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

Ammonia synthesis with barium-promoted iron-cobalt alloys supported on carbon

S Hagen et al.

JOURNAL OF CATALYSIS (2003)

Article Chemistry, Multidisciplinary

Catalyst design by interpolation in the periodic table: Bimetallic ammonia synthesis catalysts

CJH Jacobsen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)