The Stuff of Dreams
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journal
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November 2013 |
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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journal
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July 2013 |
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
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journal
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August 2011 |
AFLOW: An automatic framework for high-throughput materials discovery
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journal
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June 2012 |
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
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journal
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September 2013 |
Theoretical thermochemistry. 2. Ionization energies and proton affinities of AHn species (A = C to F and Si to Cl); heats of formation of their cations
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journal
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January 1987 |
Ionization Potential, Oxidation Potential Comparisons for Compounds Containing Amino Nitrogen
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journal
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January 1979 |
Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations
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journal
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June 2011 |
Electrochemical Windows of Sulfone-Based Electrolytes for High-Voltage Li-Ion Batteries
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journal
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October 2011 |
Refined Method for Predicting Electrochemical Windows of Ionic Liquids and Experimental Validation Studies
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journal
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May 2014 |
An Improved Method for Quantitatively Predicting the Electrochemical Stabilities of Organic Liquid Electrolytes Using Ab Initio Calculations
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journal
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December 2013 |
Theoretical Analysis on De-Solvation of Lithium, Sodium, and Magnesium Cations to Organic Electrolyte Solvents
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journal
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January 2013 |
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
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journal
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September 2007 |
Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods
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journal
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January 2014 |
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening
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journal
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January 2015 |
Q-Chem: an engine for innovation: Q-Chem: an engine for innovation
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journal
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November 2012 |
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
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journal
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February 2013 |
FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications
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journal
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May 2015 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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journal
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September 2010 |
A solution for the best rotation to relate two sets of vectors
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journal
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September 1976 |
InChI - the worldwide chemical structure identifier standard
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journal
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January 2013 |
Open Babel: An open chemical toolbox
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journal
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October 2011 |
Covalent radii revisited
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journal
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January 2008 |
Reduction Mechanisms of Ethylene, Propylene, and Vinylethylene Carbonates
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journal
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January 2004 |
Recent Progress in Redox Flow Battery Research and Development
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journal
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September 2012 |
An All-Organic Non-aqueous Lithium-Ion Redox Flow Battery
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journal
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June 2012 |
Molecular engineering towards safer lithium-ion batteries: a highly stable and compatible redox shuttle for overcharge protection
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journal
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January 2012 |
Generalized Born Solvation Model SM12
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journal
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December 2012 |
Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle
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journal
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January 2008 |
On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”
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journal
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April 2009 |
A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water
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journal
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January 2012 |
Quantum Mechanical Continuum Solvation Models
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journal
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August 2005 |
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
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journal
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August 1999 |
The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level
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journal
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May 1999 |
Investigation of the Effect of Functional Group Substitutions on the Gas-Phase Electron Affinities and Ionization Energies of Room-Temperature Ionic Liquids Ions using Density Functional Theory
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journal
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April 2010 |
Advances in methods and algorithms in a modern quantum chemistry program package
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journal
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January 2006 |
Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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journal
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April 2010 |
Particle swarm optimization
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conference
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January 1995 |
pso@autodock: A Fast Flexible Molecular Docking Program Based on Swarm Intelligence
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journal
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November 2007 |
Multi-objective optimal design of hybrid renewable energy systems using PSO-simulation based approach
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journal
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August 2014 |
Particle swarm optimization: An overview
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journal
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August 2007 |
Combining technical trading rules using particle swarm optimization
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journal
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May 2014 |
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
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journal
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November 2012 |
GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations
- Maia, Julio Daniel Carvalho; Urquiza Carvalho, Gabriel Aires; Mangueira, Carlos Peixoto
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Journal of Chemical Theory and Computation, Vol. 8, Issue 9
https://doi.org/10.1021/ct3004645
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journal
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August 2012 |
Contact ion pair formation and ether oxygen coordination in the polymer electrolytes M[N(CF3SO2)2]2PEOn for M = Mg, Ca, Sr and Ba
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journal
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January 1995 |
Ultrasonic Velocities, Densities, Viscosities, Electrical Conductivities, Raman Spectra, and Molecular Dynamics Simulations of Aqueous Solutions of Mg(OAc) 2 and Mg(NO 3 ) 2 : Hofmeister Effects and Ion Pair Formation
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journal
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December 2005 |
State of the Art in Counterpoise Theory
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journal
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November 1994 |
Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane
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journal
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October 2008 |
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
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journal
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July 1998 |
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
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journal
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March 2009 |
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
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journal
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June 2005 |
A new mixing of Hartree–Fock and local density‐functional theories
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journal
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January 1993 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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journal
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July 2007 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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journal
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April 1999 |
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
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journal
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December 2003 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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journal
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January 2006 |
Note on an Approximation Treatment for Many-Electron Systems
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journal
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October 1934 |
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
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journal
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February 1982 |
The Concise Encyclopedia of Statistics
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reference-book
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January 2008 |
Challenges for Density Functional Theory
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journal
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December 2011 |
The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives
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journal
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January 1937 |
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
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journal
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October 1993 |