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

The Exploration of Chemical Reaction Networks

(2020) Jan P. Unsleber et al.   Annual Review of Physical Chemistry

Catalytic processing in ruthenium-based polyoxometalate coacervate protocells

(2020) Pierangelo Gobbo et al.   Nature Communications

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

Heterometallic 3d-4f polyoxometalates: An emerging field with structural diversity to multiple applications

(2020) Vivek Das et al.   COORDINATION CHEMISTRY REVIEWS

Self-Assembly of Giant Mo240 Hollow Opening Dodecahedra

(2020) Jiaomin Lin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2020) Ignacio Funes-Ardoiz et al.   Chem

PypKa: A Flexible Python Module for Poisson–Boltzmann-Based pKa Calculations

(2020) Pedro B. P. S. Reis et al.   Journal of Chemical Information and Modeling

Synthesis, Assembly, and Sizing of Neutral, Lanthanide Substituted Molybdenum Blue Wheels {Mo90Ln10}

(2020) Eduard Garrido Ribó et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational planning of the synthesis of complex natural products

(2020) Barbara Mikulak-Klucznik et al.   NATURE

Observing Single‐Atom Catalytic Sites During Reactions with Electrospray Ionization Mass Spectrometry

(2020) Max J. Hülsey et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Rationalizing the Decavanadate(V) and Oxidovanadium(IV) Binding to G-Actin and the Competition with Decaniobate(V) and ATP

(2020) Giuseppe Sciortino et al.   INORGANIC CHEMISTRY

Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction

(2020) Michael John Craig et al.   JOURNAL OF CATALYSIS

Reactivity, Formation, and Solubility of Polyoxometalates Probed by Calorimetry

(2020) Hrafn Traustason et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A thermodynamic atlas of carbon redox chemical space

(2020) Adrian Jinich et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Automatic Proposal of Multi-Step Reaction Mechanisms Using a Graph-Driven Search

(2019) Idil Ismail et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparative chemical and structural analyses of two uranium dioxide fuel pellets

(2019) Tyler L. Spano et al.   JOURNAL OF NUCLEAR MATERIALS

Why does Nb(V) show higher heterolytic pathway selectivity than Ti(IV) in epoxidation with H2O2? Answers from model studies on Nb- and Ti-substituted Lindqvist tungstates

(2019) Nataliya V. Maksimchuk et al.   ACS Catalysis

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

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

Polyoxometalates as potential next-generation metallodrugs in the combat against cancer

(2018) Aleksandar Bijelic et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient prediction of reaction paths through molecular graph and reaction network analysis

(2018) Yeonjoon Kim et al.   Chemical Science

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge

(2018) Philipp Pracht et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structural Characterization of Molybdenum Oxide Nanoclusters Using Ion Mobility Spectrometry–Mass Spectrometry and Infrared Action Spectroscopy

(2018) Mateusz Marianski et al.   Journal of Physical Chemistry C

The Propensity of Uranium-Peroxide Systems to Preserve Nanosized Assemblies

(2017) Mateusz Dembowski et al.   INORGANIC CHEMISTRY

Coding the Assembly of Polyoxotungstates with a Programmable Reaction System

(2017) Andreu Ruiz de la Oliva et al.   INORGANIC CHEMISTRY

Polyoxometalate electrocatalysts based on earth-abundant metals for efficient water oxidation in acidic media

(2017) Marta Blasco-Ahicart et al.   Nature Chemistry

Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments

(2017) Lindsay A. Wills et al.   Nature Communications

Methods for exploring reaction space in molecular systems

(2017) Amanda L. Dewyer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Investigating the Transformations of Polyoxoanions Using Mass Spectrometry and Molecular Dynamics

(2016) Jamie M. Cameron et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Quantum chemical estimation of the acidities of some inorganic oxoacids

(2014) Paul G. Seybold   MOLECULAR PHYSICS

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

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

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