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WIEN2k
Solid-State NMR Techniques for the Structural Characterization of Cyclic Aggregates Based on Borane–Phosphane Frustrated Lewis Pairs
TBTK: a Quantum Mechanics Software Development Kit
An Overview on the Libxc Library of Density Functional Approximations
Electronic Structure Study of Copper-Containing Perovskites
Pyscf: the Python-Based Simulations of Chemistry Framework
Arxiv:2005.05756V2
Electronic Structure, Atomic Forces and Structural Relaxations by Wien2k
HPC Applications on Shaheen (Bioscience/Chemistry/Materials Science/Physics)
Trends in Atomistic Simulation Software Usage [1.3]
(DFT) and Its Application to Defects in Semiconductors
Quantum Chemical Calculations of NMR Parameters
A Tool for X-Ray Absorption Spectra (XAS) Calculations 27
Virt&L-Comm.3.2012.1
Academic Press Is an Imprint of Elsevier the Boulevard, Langford Lane, Kidlington, Oxford, OX51GB, UK 32 Jamestown Road, London
Electronic Structure Calculations in Quantum Chemistry
Theoretical Study of Diatomic Molecules BN, Sin and Lah, Electronic Structure and Spectroscopy Salman Mahmoud
CONFERENCE PROCEEDINGS International Student Conference “Science and Progress”
Introduction to First-Principles Method
Top View
Available Software at NERSC
Basis Sets, and Integrals
October 29-November 1, 2006
Fast Approximate Evaluation of Parallel Overhead from a Minimal Set of Measured Execution Times
Recent Advances in Nuclear Shielding Calculations by Angel C
Wien2k Software Package
Multiscale Materials Modelling Programs
Lab 2: Handout Quantum-Espresso: a First-Principles Code
Developing Materials Informatics Workbench for Expediting the Discovery of Novel Compound Materials
Recent Advanced Compuvng Infrastructure Developments At
Peter Blaha Karlheinz Schwarz Georg K. H. Madsen Dieter Kvasnicka Joachim Luitz Robert Laskowski Fabien Tran Laurence D
Isurvey - Online Questionnaire Generation from the University of Southampton
Introduction to Materials Science and Chemistry Applications at NERSC
Introduction to Wien2k
Calculations of Hyperfine Parameters in Solids Based on DFT and Using Wien2k
Self-Consistent Calculations of the Transport Properties of Molecular Junctions
Scalable Software Development.6 Among the Factors That Appear Important Are the Following: 1) Technical Advances Required to Achieve Good Code Scalability
Psi-K Highlight