Multi-Time-Scale Simulation of Complex Reactive Mixtures: How Do Polyoxometalates Form?

Effective Storage of Electrons in Water by the Formation of Highly Reduced Polyoxometalate Clusters

(2022) Jia-Jia Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks

(2022) Jan P. Unsleber et al.   Journal of Chemical Theory and Computation

Microkinetic Analysis of the Oxygen Evolution Performance at Different Stages of Iridium Oxide Degradation

(2022) Janis Geppert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Prediction of Speciation Diagrams and Nucleation Mechanisms: Molecular Vanadium, Niobium, and Tantalum Oxide Nanoclusters in Solution

(2022) Enric Petrus et al.   INORGANIC CHEMISTRY

ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis

(2022) Ali Hashemi et al.   Journal of Chemical Theory and Computation

Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities

(2022) Idil Ismail et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The coupling of the hydrated proton to its first solvation shell

(2022) Markus Schröder et al.   Nature Communications

Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach

(2022) Paul L. Türtscher et al.   Journal of Chemical Information and Modeling

Interweaving Disciplines to Advance Chemistry: Applying Polyoxometalates in Biology

(2021) Nadiia I. Gumerova et al.   INORGANIC CHEMISTRY

Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From l inear‐scaling relationships to statistical learning techniques

(2021) Sergio Pablo‐García et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Impact of Computational Uncertainties on the Enantioselectivity Predictions: A Microkinetic Modeling of Ketone Transfer Hydrogenation with a Noyori‐type Mn‐diamine Catalyst

(2021) Annika M. Krieger et al.   ChemCatChem

ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations

(2021) Robin J. Shannon et al.   Journal of Chemical Theory and Computation

The Extraction of Polyoxometalate Flash Compact Model and Corresponding Circuit Simulation

(2021) Jie Ding et al.   Journal of Nanoelectronics and Optoelectronics

Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants

(2021) Enric Petrus et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DFT Study of α-Keggin-type Iso-polyoxotungstate Anions [HnW12O40](8–n)– (n =1–4): Can [H4W12O40]4– Exist?

(2021) Kazuo Eda et al.   INORGANIC CHEMISTRY

Polyoxometalates: Tailoring metal oxides in molecular dimension toward energy applications

(2020) Lei Zhang et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction

(2020) Raúl Pérez-Soto et al.   ORGANIC LETTERS

Spontaneous formation of autocatalytic sets with self-replicating inorganic metal oxide clusters

(2020) Haralampos N. Miras et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Established and Emerging Computational Tools to Study Homogeneous Catalysis—From Quantum Mechanics to Machine Learning

(2020) Ignacio Funes-Ardoiz et al.   Chem

autodE: Automated Calculation of Reaction Energy Profiles— Application to Organic and Organometallic Reactions

(2020) Tom A. Young et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Beyond Charge Balance: Counter-Cations in Polyoxometalate Chemistry

(2019) Archismita Misra et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis

(2019) Jeremy N. Harvey et al.   ACS Catalysis

Microkinetic modeling in homogeneous catalysis

(2018) Maria Besora et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

AARON: An Automated Reaction Optimizer for New Catalysts

(2018) Yanfei Guan et al.   Journal of Chemical Theory and Computation

tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

(2018) Aurelio Rodríguez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Control of the hierarchical self-assembly of polyoxometalate-based metallomacrocycles by redox trigger and solvent composition

(2018) Madeleine Piot et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Mechanism Deduction from Noisy Chemical Reaction Networks

(2018) Jonny Proppe et al.   Journal of Chemical Theory and Computation

Context-Driven Exploration of Complex Chemical Reaction Networks

(2017) Gregor N. Simm et al.   Journal of Chemical Theory and Computation

An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis

(2017) J. A. Varela et al.   Chemical Science

Time scale decomposition in complex reaction systems: A graph theoretic analysis

(2016) Udit Gupta et al.   COMPUTERS & CHEMICAL ENGINEERING

Characterization of decavanadate and decaniobate solutions by Raman spectroscopy

(2016) Manuel Aureliano et al.   DALTON TRANSACTIONS

Heuristics-Guided Exploration of Reaction Mechanisms

(2015) Maike Bergeler et al.   Journal of Chemical Theory and Computation

Computational estimation of pKa values

(2015) Paul G. Seybold et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform

(2014) M. Álvarez-Moreno et al.   Journal of Chemical Information and Modeling

Controlling the Minimal Self Assembly of “Complex” Polyoxometalate Clusters

(2014) Ross S. Winter et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design and fabrication of memory devices based on nanoscale polyoxometalate clusters

(2014) Christoph Busche et al.   NATURE

Automated discovery of chemically reasonable elementary reaction steps

(2013) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Parameterization of Reactive Force Field: Dynamics of the [Nb6O19Hx](8–x)– Lindqvist Polyoxoanion in Bulk Water

(2013) Alexey L. Kaledin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

(2013) Satoshi Maeda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure, properties and reactivity of polyoxometalates: a theoretical perspective

(2012) Xavier López et al.   CHEMICAL SOCIETY REVIEWS

From linking of metal-oxide building blocks in a dynamic library to giant clusters with unique properties and towards adaptive chemistry

(2012) Achim Müller et al.   CHEMICAL SOCIETY REVIEWS

The self-assembly mechanism of the Lindqvist anion [W6O19]2− in aqueous solution: a density functional theory study

(2012) Zhong-Ling Lang et al.   DALTON TRANSACTIONS

Real-Time Observation of the Self-Assembly of Hybrid Polyoxometalates Using Mass Spectrometry

(2011) Elizabeth F. Wilson et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Combined Theoretical and Mass Spectrometry Study of the Formation-Fragmentation of Small Polyoxomolybdates

(2011) Laia Vilà-Nadal et al.   INORGANIC CHEMISTRY

Cations in control: crystal engineering polyoxometalate clusters using cation directed self-assembly

(2010) Chullikkattil P. Pradeep et al.   DALTON TRANSACTIONS

Unveiling the Transient Template in the Self-Assembly of a Molecular Oxide Nanowheel

(2010) H. N. Miras et al.   SCIENCE

Nucleation Mechanisms of Molecular Oxides: A Study of the Assembly-Dissassembly of [W6O19]2−by Theory and Mass Spectrometry

(2009) Laia Vilà-Nadal et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical Analysis of the Possible Intermediates in the Formation of [W6O19]2–

(2009) Laia Vilà-Nadal et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

A multi-time-scale analysis of chemical reaction networks: I. Deterministic systems

(2009) Chang Hyeong Lee et al.   JOURNAL OF MATHEMATICAL BIOLOGY

The linkage between ribosomal crystallography, metal ions, heteropolytungstates and functional flexibility

(2008) Anat Bashan et al.   JOURNAL OF MOLECULAR STRUCTURE