A Valence-Delocalised Osmium Dimer capable of Dinitrogen Photocleavage: Ab Initio Insights into Its Electronic Structure

Excited-State N2 Dissociation Pathway on Fe-Functionalized Au

(2017) John Mark P. Martirez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dinitrogen Activation by Dihydrogen and a PNP-Ligated Titanium Complex

(2017) Baoli Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nitrogen reduction and functionalization by a multimetallic uranium nitride complex

(2017) Marta Falcone et al.   NATURE

Photon-Driven Nitrogen Fixation: Current Progress, Thermodynamic Considerations, and Future Outlook

(2017) Andrew J. Medford et al.   ACS Catalysis

Nitrogenases-A Tale of Carbon Atom(s)

(2016) Yilin Hu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Expanding Boundaries: N2 Cleavage and Functionalization beyond Early Transition Metals

(2016) Máté J. Bezdek et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Conversion of Dinitrogen into Acetonitrile under Ambient Conditions

(2016) Isabel Klopsch et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Terminal Osmium(IV) Nitride: Ammonia Formation and Ambiphilic Reactivity

(2016) Florian S. Schendzielorz et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Selective Dinitrogen Conversion to Ammonia Using Water and Visible Light through Plasmon-induced Charge Separation

(2016) Tomoya Oshikiri et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Tuning Electronic Structure To Control Manganese Nitride Activation

(2016) Ryan M. Clarke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insight into the Iron–Molybdenum Cofactor of Nitrogenase from Synthetic Iron Complexes with Sulfur, Carbon, and Hydride Ligands

(2016) Ilija Čorić et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Fe-N2 Complex That Generates Hydrazine and Ammonia via Fe═NNH2: Demonstrating a Hybrid Distal-to-Alternating Pathway for N2 Reduction

(2016) Jonathan Rittle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metal-Mediated Production of Isocyanates, R3ENCO from Dinitrogen, Carbon Dioxide, and R3ECl

(2015) Andrew J. Keane et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A review of the existing and alternative methods for greener nitrogen fixation

(2015) N. Cherkasov et al.   CHEMICAL ENGINEERING AND PROCESSING

A general method to describe intersystem crossing dynamics in trajectory surface hopping

(2015) Sebastian Mai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Catalytic Reduction of Dinitrogen to Ammonia by Use of Molybdenum–Nitride Complexes Bearing a Tridentate Triphosphine as Catalysts

(2015) Kazuya Arashiba et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cleavage and Formation of Molecular Dinitrogen in a Single System Assisted by Molybdenum Complexes Bearing Ferrocenyldiphosphine

(2014) Takamasa Miyazaki et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Photolytic N2Splitting: A Road to Sustainable NH3Production?

(2014) Christophe Rebreyend et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage

(2014) Brian M. Hoffman et al.   CHEMICAL REVIEWS

Quantum-chemical insights into mixed-valence systems: within and beyond the Robin–Day scheme

(2014) M. Parthey et al.   CHEMICAL SOCIETY REVIEWS

Dinitrogen Splitting and Functionalization in the Coordination Sphere of Rhenium

(2014) Isabel Klopsch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reactivity of Nitrido Complexes of Ruthenium(VI), Osmium(VI), and Manganese(V) Bearing Schiff Base and Simple Anionic Ligands

(2013) Wai-Lun Man et al.   ACCOUNTS OF CHEMICAL RESEARCH

The Haber-Bosch Process Revisited: On the Real Structure and Stability of “Ammonia Iron” under Working Conditions

(2013) Timur Kandemir et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

(2013) Jean Paul Malrieu et al.   CHEMICAL REVIEWS

Recent developments in the homogeneous reduction of dinitrogen by molybdenum and iron

(2013) K. Cory MacLeod et al.   Nature Chemistry

The Artificial Leaf

(2012) Daniel G. Nocera   ACCOUNTS OF CHEMICAL RESEARCH

Assessing Metal-Metal Multiple Bonds in CrCr, MoMo, and WW Compounds and a Hypothetical UU Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods

(2012) Giovanni Li Manni et al.   CHEMISTRY-A EUROPEAN JOURNAL

Light-driven water oxidation for solar fuels

(2012) Karin J. Young et al.   COORDINATION CHEMISTRY REVIEWS

Relaxation and Dissociation Following Photoexcitation of the (μ-N2)[Mo(N[t-Bu]Ar)3]2 Dinitrogen Cleavage Intermediate

(2012) Adam S. Huss et al.   JOURNAL OF PHYSICAL CHEMISTRY B

SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

(2011) Martin Richter et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Photolysis of Aqueous [(NH3)5Os(μ-N2)Os(NH3)5]5+: Cleavage of Dinitrogen by an Intramolecular Photoredox Reaction

(2010) Horst Kunkely et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Iron–dinitrogen coordination chemistry: Dinitrogen activation and reactivity

(2010) Justin L. Crossland et al.   COORDINATION CHEMISTRY REVIEWS

Metal–dioxygen and metal–dinitrogen complexes: where are the electrons?

(2010) Patrick L. Holland   DALTON TRANSACTIONS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Principles, Efficiency, and Blueprint Character of Solar-Energy Conversion in Photosynthetic Water Oxidation

(2009) Holger Dau et al.   ACCOUNTS OF CHEMICAL RESEARCH

Dinitrogen Activation by Fryzuk’s [Nb(P2N2)] Complex and Comparison with the Laplaza-Cummins [Mo{N(R)Ar}3] and Schrock [Mo(N3N)] Systems

(2009) Gemma J. Christian et al.   CHEMISTRY-A EUROPEAN JOURNAL

All-Electron Scalar Relativistic Basis Sets for the Lanthanides

(2009) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

(2008) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Effect of Spin−Orbit Coupling on Reduction Potentials of Octahedral Ruthenium(II/III) and Osmium(II/III) Complexes

(2008) Martin Srnec et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Shining Light on Dinitrogen Cleavage: Structural Features, Redox Chemistry, and Photochemistry of the Key Intermediate Bridging Dinitrogen Complex

(2008) John J. Curley et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Highly Effective Cobalt Catalyst for Olefin Aziridination with Azides: Hydrogen Bonding Guided Catalyst Design

(2008) Joshua V. Ruppel et al.   ORGANIC LETTERS

Probing the localized-to-delocalized transition

(2007) J. J Concepcion et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES