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Electroreduction of N2 to Ammonia at Ambient Conditions on Mononitrides of Zr, Nb, Cr, and V: A DFT Guide for Experiments

ACS catalysis, 2016-02, Vol.6 (2), p.635-646

2016

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The Mechanism of Industrial Ammonia Synthesis Revisited: Calculations of the Role of the Associative Mechanism

Journal of physical chemistry. C, 2015-11, Vol.119 (47), p.26554-26559

2015

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Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (7), p.4909-4918

2015

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A Simple Method of Predicting Spin State in Solution

Journal of the American Chemical Society, 2017-12, Vol.139 (50), p.18392-18396

2017

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Protecting group free glycosylation: one-pot stereocontrolled access to 1,2- trans glycosides and (1→6)-linked disaccharides of 2-acetamido sugars

Chemical science (Cambridge), 2022-04, Vol.13 (14), p.4122-4130

2022

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Enhancing the hydrogen evolution activity of MoS2 basal planes and edges using tunable carbon-based supports

Nanoscale, 2021-02, Vol.13 (5), p.3106-3118

2021

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Geometric and Electronic Effects Contributing to N2 Dissociation Barriers on a Range of Active Sites on Ru Nanoparticles

Journal of physical chemistry. C, 2019-12, Vol.123 (50), p.30458-30466

2019

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Redox active [Pd 2 L 4 ] 4+ cages constructed from rotationally flexible 1,1'-disubstituted ferrocene ligands

Chemical communications (Cambridge, England), 2019, Vol.55 (52), p.7506-7509

2019

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Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer: Comparison of Different Vibrational Approaches

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-05, Vol.112 (18), p.4324-4335

2008

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Self‐Assembly of Cyclohelicate [M3L3] Triangles Over [M4L4] Squares, Despite Near‐Linear Bis‐terdentate L and Octahedral M

Chemistry : a European journal, 2017-10, Vol.23 (57), p.14193-14199

2017

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Contrasting motif preferences of platinum and gold nanoclusters between 55 and 309 atoms

Nanoscale advances, 2019-06, Vol.1 (6), p.2416-2425

2019

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Dynamic sampling of liquid metal structures for theoretical studies on catalysis

Chemical science (Cambridge), 2023-12, Vol.15 (1), p.185-194

2023

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Quantitative Assessment of Ligand Substituent Effects on σ- and π-Contributions to Fe-N Bonds in Spin Crossover Fe II Complexes

Chemistry : a European journal, 2022-04, Vol.28 (22), p.e202104314

2022

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Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-07, Vol.112 (28), p.6305-6312

2008

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Quantitative and Chemically Intuitive Evaluation of the Nature of M−L Bonds in Paramagnetic Compounds: Application of EDA‐NOCV Theory to Spin Crossover Complexes

Chemistry : a European journal, 2020-10, Vol.26 (60), p.13677-13685

2020

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Quantitative Assessment of Ligand Substituent Effects on σ‐ and π‐Contributions to Fe−N Bonds in Spin Crossover FeII Complexes

Chemistry : a European journal, 2022-04, Vol.28 (22), p.e202104314-n/a

2022

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Comparison of Taboo Search Methods for Atomic Cluster Global Optimization with a Basin-Hopping Algorithm

Journal of chemical information and modeling, 2023-09, Vol.63 (18), p.5784-5793

2023

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Redox active [PdL] cages constructed from rotationally flexible 1,1′-disubstituted ferrocene ligands

Chemical communications (Cambridge, England), 2019-07, Vol.55 (52), p.756-759

2019

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Mechanisms and Potential-Dependent Energy Barriers for Hydrogen Evolution on Supported MoS2 Catalysts

Journal of physical chemistry. C, 2020-08, Vol.124 (31), p.17015-17026

2020

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A symmetry interaction approach to [ML] metallocycles and their self-catenation

Chemical communications (Cambridge, England), 2019-11, Vol.55 (88), p.13271-13274

2019

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Reassignment of 'magic numbers' for Au clusters of decahedral and FCC structural motifs

Nanoscale, 2018-03, Vol.10 (11), p.5124-5132

2018

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Development of a Structural Comparison Method to Promote Exploration of the Potential Energy Surface in the Global Optimization of Nanoclusters

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1732-1744

2021

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Predictable electronic tuning of Fe II and Ru II complexes via choice of azine: correlation of ligand p K a with E pa (M III/II ) of complex

Dalton transactions : an international journal of inorganic chemistry, 2024-01, Vol.53 (5), p.1999-2007

2024

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Predictable electronic tuning of FeII and RuII complexes via choice of azine: correlation of ligand pKa with Epa(MIII/II) of complex

Dalton transactions : an international journal of inorganic chemistry, 2024-01, Vol.53 (5), p.1999-2007

2024

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Heterometallic [MnPtn(L)2n](x+) Macrocycles from Dichloromethane-Derived Bis-2-pyridyl-1,2,3-triazole Ligands

Inorganic chemistry, 2016-09, Vol.55 (17), p.8928-8934

2016

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Electroreduction of N2 to Ammonia at Ambient Conditions on Mononitrides of Zr, Nb, Cr, and V: A DFT Guide for Experiments

The Mechanism of Industrial Ammonia Synthesis Revisited: Calculations of the Role of the Associative Mechanism

Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design

A Simple Method of Predicting Spin State in Solution

Protecting group free glycosylation: one-pot stereocontrolled access to 1,2- trans glycosides and (1→6)-linked disaccharides of 2-acetamido sugars

Enhancing the hydrogen evolution activity of MoS2 basal planes and edges using tunable carbon-based supports

Geometric and Electronic Effects Contributing to N2 Dissociation Barriers on a Range of Active Sites on Ru Nanoparticles

Redox active [Pd 2 L 4 ] 4+ cages constructed from rotationally flexible 1,1'-disubstituted ferrocene ligands

Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer: Comparison of Different Vibrational Approaches

Self‐Assembly of Cyclohelicate [M3L3] Triangles Over [M4L4] Squares, Despite Near‐Linear Bis‐terdentate L and Octahedral M

Contrasting motif preferences of platinum and gold nanoclusters between 55 and 309 atoms

Dynamic sampling of liquid metal structures for theoretical studies on catalysis

Quantitative Assessment of Ligand Substituent Effects on σ- and π-Contributions to Fe-N Bonds in Spin Crossover Fe II Complexes

Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer

Quantitative and Chemically Intuitive Evaluation of the Nature of M−L Bonds in Paramagnetic Compounds: Application of EDA‐NOCV Theory to Spin Crossover Complexes

Quantitative Assessment of Ligand Substituent Effects on σ‐ and π‐Contributions to Fe−N Bonds in Spin Crossover FeII Complexes

Comparison of Taboo Search Methods for Atomic Cluster Global Optimization with a Basin-Hopping Algorithm

Redox active [PdL] cages constructed from rotationally flexible 1,1′-disubstituted ferrocene ligands

Mechanisms and Potential-Dependent Energy Barriers for Hydrogen Evolution on Supported MoS2 Catalysts

A symmetry interaction approach to [ML] metallocycles and their self-catenation

Reassignment of 'magic numbers' for Au clusters of decahedral and FCC structural motifs

Development of a Structural Comparison Method to Promote Exploration of the Potential Energy Surface in the Global Optimization of Nanoclusters

Predictable electronic tuning of Fe II and Ru II complexes via choice of azine: correlation of ligand p K a with E pa (M III/II ) of complex

Predictable electronic tuning of FeII and RuII complexes via choice of azine: correlation of ligand pKa with Epa(MIII/II) of complex

Heterometallic [MnPtn(L)2n](x+) Macrocycles from Dichloromethane-Derived Bis-2-pyridyl-1,2,3-triazole Ligands

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