- Sayyed Faramarz Tayyari added an answer:How to properly apply Gaussian G2 method?
- Jian Hui Lan added an answer:How do you calculate the energy of a gas phase oxygen molecule in its triplet ground state?
- Tarik Ömer Oğurtani added an answer:What are the effects of high electron density at the fermi level regarding the oxygen reduction reaction?
- Ahmad Bahmani added an answer:How can I find out the atomic position of a crystal with known space group(using http://www.cryst.ehu.es/ website)?
- Andrij Vasylenko added an answer:How to find Cartesian atomic coordinates of Silicon in a unit cell on a surface?
- Giuseppe Pintaude added an answer:How could hardness of metals or alloys be quantified or measured theoretically?
- Larraga-Gutierrez Manuel Jose added an answer:What is the good software for nonlinear curve fitting rather than Excel and Origin?
- Zeyad Adnan Saleh added an answer:What type of analysis we can do to except band gap measurement using UV-visible spectroscopy?
- Waheed Adeniyi Adeagbo added an answer:How can I calculate the defect formation energy by DFT?
- David Foster added an answer:How to find mobility of a particular system using VASP?
- Kingsley Onyebuchi Obodo added an answer:How can I calculate the guarantee of accuracy from the plane wave basis kinetic energy cutoff, Monkhorst-Pack mesh and Supercells atoms number?
- Shuai Zhao added an answer:Is the K-points path the same as the primary cell for a superlattice?
- Danny E. P. Vanpoucke added an answer:Can you help me with VASP calculation of elastic moduli for hybrid functional (HSE,PBE0)?
- Viorel Chihaia added an answer:How to keep slab layers constant in Lammps?
- Oleg Chizhko asked a question:What is the surface of a three component system for the transformation from liquid to solid state of matter?
- Niyaz Safarov added an answer:What is the best program to make beautiful 3D atomic figures?
- Ihosvany Camps added an answer:How can I find the k-points for band structure calculation?
- Tanmoy Chakraborty asked a question:Does anyone know how to calculate free energy using quasi-harmonic Debye model using PHONOPY?
- Danylo Zherebetskyy added an answer:How to find the Band structure of a material using VASP?
- Peram sreenivasa Reddy asked a question:How do you install KKR-ASA code and how do you run the examples?
- Krisztián Palotás added an answer:What is CPA-EMTO code?
- Dipayan Sen added an answer:Is UFF (Universal Force Field) potential a good choice for modelling metal clusters?
- Marcin Andrzejak added an answer:How to confirm that my band gap is correct in the absence of experimental results?
- Dipayan Sen added an answer:How create a crystal structure in Material studio for AB0.5C0.5O3?
- Zuheir Subhi El-bayyari asked a question:The Role of Pd-Re Alloys in Medical Devices and its applications? In what shape and structure?
- Marcin Andrzejak added an answer:Is it possible to predict electronic transition properties of a molecule based on its molecular orbitas?
- Roman Leitsmann added an answer:How to understand the reciprocal space (k-space). How will it work in PwScf calculation?
- Closed account added an answer:What software to use for Raman and IR theoretical modes?
- Gyorgy Banhegyi added an answer:How to explain Raman (also IR) active or inactive modes?
- George Fitzgerald added an answer:How the "smearing" will affect the geometry optimization and density of states (DOS) when calculated by the Density Functional Theory?