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Minnesota Functionals
Benchmark Study of the Performance of Density
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Performance of DFT Procedures for the Calculation of Proton-Exchange
An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H+GPGG Conformers Daniel Beckett, Tarick J
Car-Parrinello Molecular Dynamics
Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions
Density Functional Theory for Transition Metals and Transition Metal Chemistry
How Accurate Are the Minnesota Density Functionals for Non-Covalent
Ψk Scientific Highlight of the Month
Assessment of the Performance of Density Functionals for Predicting Potential Energy Curves in Hydrogen Storage Applications
EXPLORING CRITICAL CONFORMATIONS: STATE SEARCHING and SAMPLING in BOTH GERMANIUM CHAINS and ICE by GENTRY H. SMITH Bachelor of S
A Generally Applicable Atomic-Charge Dependent London Dispersion
Release65:Nwchem Documentation 1 Release65:Nwchem Documentation
Density Functional Theory and the Quantum Chemistry of Gas Separation, Magnetism, and Catalysis in Metal–Organic Frameworks
DFT Flavor of Coordination Chemistry
Density Functionals for Hydrogen Storage: Defining the H2bind275
Quantum Chemistry at Work (1) Introduction, General Discussion, Methods, Benchmarking
REVIEW the Quest for a Universal Density Functional
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Quantum Computational Methodologies for the Study of Molecular Crystals Davide Presti
Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
Advances in Molecular Quantum Chemistry Contained in the Q-Chem
The MCDFT Approach Including the SCSMP2 Energies to the New
Spin-State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational Ab Initio Calculations: Implications on Reactivity
Developing New Kohn-Sham Density Functionals for Molecules, Atoms, and Solids: New Methods and Applications
Standard Grids for High‐Precision Integration of Modern Density Functionals
Arxiv:1809.10347V2 [Physics.Comp-Ph] 11 Nov 2018
Arxiv:1405.1771V2 [Physics.Chem-Ph] 27 Dec 2014
Benchmarking Magnetizabilities with Recent Density Functionals Susi Lehtola,* Maria Dimitrova, Heike Fliegl, and Dage Sundholm*
Density Functional Theory: Toward Better Understanding of Complex Systems in Chemistry and Physics
Differences Between Plane Waves, Slater Functions
Popular Integration Grids Can Result in Large Errors in DFT-Computed Free Energies
Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces
Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package
Factors Affecting Recognition and Chemical Reactivity at the Macromolecular Scale
Benchmarking Magnetizabilities with Recent Density Functionals Arxiv