Generalized Gradient Approximation Made Simple
|
journal
|
October 1996 |
OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem
|
journal
|
May 1999 |
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
|
journal
|
October 2006 |
An Efficient Real Space Multigrid QM/MM Electrostatic Coupling
|
journal
|
November 2005 |
Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H 2 Production and Oxidation
|
journal
|
December 2013 |
An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations
|
journal
|
August 2006 |
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|
journal
|
November 2011 |
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|
journal
|
January 2014 |
Potential-sweep chronoamperometry: Kinetic currents for first-order chemical reaction parallel to electron-transfer process (catalytic currents)
|
journal
|
September 1965 |
Relative p K a Values from First-Principles Molecular Dynamics: The Case of Histidine Deprotonation
|
journal
|
March 2006 |
[Ni(P Ph 2 N C6H4X 2 ) 2 ] 2+ Complexes as Electrocatalysts for H 2 Production: Effect of Substituents, Acids, and Water on Catalytic Rates
|
journal
|
April 2011 |
Moving Protons with Pendant Amines: Proton Mobility in a Nickel Catalyst for Oxidation of Hydrogen
|
journal
|
September 2011 |
Aqueous solutions: state of the art in ab initio molecular dynamics
- Hassanali, Ali A.; Cuny, Jérôme; Verdolino, Vincenzo
-
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
https://doi.org/10.1098/rsta.2012.0482
|
journal
|
March 2014 |
Iron-Only Hydrogenase Mimics. Thermodynamic Aspects of the Use of Electrochemistry to Evaluate Catalytic Efficiency for Hydrogen Generation
|
journal
|
November 2006 |
Direct Determination of Equilibrium Potentials for Hydrogen Oxidation/Production by Open Circuit Potential Measurements in Acetonitrile
|
journal
|
June 2012 |
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|
journal
|
January 2004 |
Toward Molecular Catalysts by Computer
|
journal
|
January 2015 |
Linear Free Energy Relationships from Rates of Esterification and Hydrolysis of Aliphatic and Ortho-substituted Benzoate Esters
|
journal
|
June 1952 |
Solar Energy Supply and Storage for the Legacy and Nonlegacy Worlds
|
journal
|
November 2010 |
SUNDIALS: Suite of nonlinear and differential/algebraic equation solvers
|
journal
|
September 2005 |
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|
journal
|
January 2015 |
Proton transfer through the water gossamer
|
journal
|
July 2013 |
Acidic ionic liquid/water solution as both medium and proton source for electrocatalytic H2 evolution by [Ni(P2N2)2]2+ complexes
|
journal
|
June 2012 |
Potential-sweep voltammetry: General theory of chemical polarization
|
journal
|
June 1967 |
Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables
|
journal
|
January 2014 |
Thermochemical Insight into the Reduction of CO to CH 3 OH with [Re(CO)] + and [Mn(CO)] + Complexes
|
journal
|
June 2014 |
Is the water–gas shift reaction on Pt simple?
|
journal
|
July 2005 |
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|
journal
|
January 2011 |
Electrocatalytic H 2 production with a turnover frequency >10 7 s −1 : the medium provides an increase in rate but not overpotential
|
journal
|
January 2014 |
A Synthetic Nickel Electrocatalyst with a Turnover Frequency Above 100,000 s-1 for H2 Production
|
journal
|
August 2011 |
An iron complex with pendent amines as a molecular electrocatalyst for oxidation of hydrogen
|
journal
|
February 2013 |
The roles of the first and second coordination spheres in the design of molecular catalysts for H 2 production and oxidation
|
journal
|
January 2009 |
The [NiFe]-Hydrogenase of the Cyanobacterium Synechocystis sp. PCC 6803 Works Bidirectionally with a Bias to H 2 Production
|
journal
|
July 2011 |
Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics
|
journal
|
October 2014 |
Rapid, Reversible Heterolytic Cleavage of Bound H 2
|
journal
|
July 2013 |
Nature of hydrogen interactions with Ni(II) complexes containing cyclic phosphine ligands with pendant nitrogen bases
|
journal
|
March 2007 |
Polymorphic transitions in single crystals: A new molecular dynamics method
|
journal
|
December 1981 |
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin
|
journal
|
March 1988 |
Hydrogen oxidation catalysis by a nickel diphosphine complex with pendant tert-butyl amines
|
journal
|
January 2010 |
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior
|
journal
|
October 2011 |
Structure/Function Relationships of [NiFe]- and [FeFe]-Hydrogenases
|
journal
|
October 2007 |
Amino acid modified Ni catalyst exhibits reversible H 2 oxidation/production over a broad pH range at elevated temperatures
|
journal
|
November 2014 |
Towards the computational design of solid catalysts
|
journal
|
April 2009 |
Comment on “New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation”
|
journal
|
May 2011 |
Formamide Hydrolysis Investigated by Multiple-Steering ab Initio Molecular Dynamics
|
journal
|
January 2004 |
Molecular-dynamics study of structure II hydrogen clathrates
|
journal
|
July 2005 |
Understanding and Tuning the Catalytic Bias of Hydrogenase
|
journal
|
May 2012 |
Microreactor Modeling for Hydrogen Production from Ammonia Decomposition on Ruthenium
|
journal
|
June 2004 |
The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes
|
journal
|
April 2012 |
Controlling proton movement: electrocatalytic oxidation of hydrogen by a nickel( ii ) complex containing proton relays in the second and outer coordination spheres
|
journal
|
January 2014 |
Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production
|
book
|
January 2013 |
The Artificial Leaf
|
journal
|
January 2012 |
New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures
|
journal
|
January 2007 |
Density-functional exchange-energy approximation with correct asymptotic behavior
|
journal
|
September 1988 |
Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models
|
journal
|
August 2008 |
High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine
|
journal
|
February 2013 |
van der Waals Volumes and Radii
|
journal
|
March 1964 |
Recent progress in electrochemical hydrogen production with earth-abundant metal complexes as catalysts
|
journal
|
January 2012 |
Thermodynamic Consistency in Microkinetic Development of Surface Reaction Mechanisms
|
journal
|
November 2003 |
Why Is Bulk Thermochemistry a Good Descriptor for the Electrocatalytic Activity of Transition Metal Oxides?
|
journal
|
January 2015 |
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
|
journal
|
February 2013 |
Thermochemical and Mechanistic Studies of Electrocatalytic Hydrogen Production by Cobalt Complexes Containing Pendant Amines
|
journal
|
November 2013 |
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
|
journal
|
November 2008 |
Iron Complexes for the Electrocatalytic Oxidation of Hydrogen: Tuning Primary and Secondary Coordination Spheres
|
journal
|
March 2014 |
Kinetics of heterogeneously MgO-catalyzed transesterification
|
journal
|
January 2006 |
The theory of reactions involving proton transfers
|
journal
|
April 1936 |
Crystal Structure and Pair Potentials: A Molecular-Dynamics Study
|
journal
|
October 1980 |
Proton Delivery and Removal in [Ni(P R 2 N R ′ 2 ) 2 ] 2+ Hydrogen Production and Oxidation Catalysts
|
journal
|
November 2012 |
A reduced mechanism for methane and one-step rate expressions for fuel-lean catalytic combustion of small alkanes on noble metals
|
journal
|
June 2007 |
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
|
journal
|
October 1993 |
Beyond the Active Site: The Impact of the Outer Coordination Sphere on Electrocatalysts for Hydrogen Production and Oxidation
|
journal
|
June 2014 |
First-Principles Calculations of Fischer-Tropsch Processes Catalyzed by Nitrogenase Enzymes
|
journal
|
December 2012 |
6-31G * basis set for atoms K through Zn
|
journal
|
July 1998 |
Development of Molecular Electrocatalysts for Energy Storage
|
journal
|
February 2014 |
Catalysts made of earth-abundant elements (Co, Ni, Fe) for water splitting: Recent progress and future challenges
|
journal
|
January 2012 |
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
|
journal
|
January 1996 |
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
|
journal
|
August 1992 |
Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations
|
journal
|
November 2011 |
Cobalt Complexes Containing Pendant Amines in the Second Coordination Sphere as Electrocatalysts for H 2 Production
|
journal
|
June 2014 |
Determining the Overpotential for a Molecular Electrocatalyst
|
journal
|
December 2013 |
Arginine-Containing Ligands Enhance H 2 Oxidation Catalyst Performance
|
journal
|
May 2014 |
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
|
journal
|
January 2012 |
Quantum Chemical Studies of Mechanisms for Metalloenzymes
|
journal
|
January 2014 |
On the Quantum Nature of an Excess Proton in Liquid Hydrogen Fluoride
|
journal
|
October 2004 |
A simple finite-difference grid with non-constant intervals
|
journal
|
February 1970 |
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
|
journal
|
June 1986 |
Evaluation of the Role of Water in the H 2 Bond Formation by Ni(II)-Based Electrocatalysts
|
journal
|
July 2013 |
Two Pathways for Electrocatalytic Oxidation of Hydrogen by a Nickel Bis(diphosphine) Complex with Pendant Amines in the Second Coordination Sphere
|
journal
|
June 2013 |
Energy-adjustedab initio pseudopotentials for the second and third row transition elements
|
journal
|
January 1990 |
Investigating and Exploiting the Electrocatalytic Properties of Hydrogenases
|
journal
|
October 2007 |
Hydrogen Evolution from Formic Acid in an Ionic Liquid Solvent: A Mechanistic Study by ab Initio Molecular Dynamics
|
journal
|
December 2011 |
Theory of Stationary Electrode Polarography. Single Scan and Cyclic Methods Applied to Reversible, Irreversible, and Kinetic Systems.
|
journal
|
April 1964 |
Escaping free-energy minima
|
journal
|
September 2002 |
Homogeneous Ni Catalysts for H 2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree−Fock Correlated Wave-Function Theory
|
journal
|
December 2010 |