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CRYSTAL (software)
On the Calculation of Molecular Properties of Heavy Element Systems with Ab Initio Approaches: from Gas-Phase to Complex Systems André Severo Pereira Gomes
Modern Quantum Chemistry with [Open]Molcas
Charge-Transfer Biexciton Annihilation in a Donor-Acceptor
FORCE FIELDS and CRYSTAL STRUCTURE PREDICTION Contents
Generating Gaussian Basis Sets for CRYSTAL and Qwalk Lucas K
The Molpro Quantum Chemistry Package
Chem3d 17.0 User Guide Chem3d 17.0
Winmostar™ User Manual Release 10.7.0
Molecular Modeling in Undergraduate Chemical Education
Ncomms1451.Pdf
Learning Avogadro - the Molecular Editor
Efficient Evaluation of Exact Exchange for Periodic Systems Via
Release65:Nwchem Documentation 1 Release65:Nwchem Documentation
COMPUTATIONAL CHEMISTRY438 Doi:10.2533/Chimia.2007.438 CHIMIA 2007, 61,No
Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation
Electronic Structure Calculations and Properties of Alkaline-Earth Molecular Ions Sandipan Banerjee University of Connecticut - Storrs,
[email protected]
The Nature of Interactions in Nicotinamide Crystal
Automation, Scripting, Testing
Top View
Density Functional Calculation of X-Ray Absorption Spectra Within the Core Hole Approximation: an Implementation in Nwchem
Nwchem: Planewave Density Functional Theory Outline
Large Scale and Hybrid Computing with CP2K Joost Vandevondele
Molecular and Crystal Orbital Studies of Organic Crystal Formation
Psi-K Highlight
Accurate and Efficient Computation of Optical Absorption Spectra Of
Basic Introduction of Nwchem Software Background
Magnetic Couplings in Organic-Inorganic Hybrids
Predicting Collisioninduced Dissociation Spectra
Nwchem User Documentation Release
The Molpro Quantum Chemistry Package
The CRYSTAL Code, 1976–2020 and Beyond, a Long Story
Luscus: Molecular Viewer and Editor for MOLCAS Goran Kovaceviˇ C´1* and Valera Veryazov2
The Computational Design of Two-Dimensional Materials
Introduction to Nwchem
Molden 2.0: Quantum Chemistry Meets Proteins
Tutorial and User's Guide
Cp2k and TRAVIS (2018)
Application Package in HPC”
Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations Across the Periodic Table Francesco Aquilante, Jochen Autschbach, Rebecca K
DFT Calculation of Electronic Structure: an Introduction Application to K-Edge