- Antonio Del Zoppo added an answer:How can we derive the transmission probability of a charged particle in a parabolic barrier?
- Saman Alavi added an answer:Can anybody guide me to calculate Spatial distribution function?
- Rosa Al-noor added an answer:Can anyone help with an error message (convergence failure) in Gaussian 09?
- Sayyed Jalil Mahdizadeh added an answer:How one can theoretically calculate the electrical conductivity of materials?
- Tayyibe Bardakçı added an answer:How can I solve an imaginary frequency problem in transition metal complexes in gaussian?
- Thomas La Cour Jansen added an answer:How do you calculate dipole moment of an anion?
- Niyaz Safarov added an answer:How to make the procedure of molecules overlay comfortable ?
- Viorel Chihaia added an answer:When calculating with gaussian 09, if the frequency becomes negative what should be done?
- Debabrata Singha added an answer:How can I optimize a dimerization of dye by using gaussian 09?
- Melchor Sanchez-Martinez added an answer:Is it possible to know computationally that a compound can be activated by solar energy or not?
- Subrat Kumar Pattanayak asked a question:How can I run g_vanhove function in GROMACS 4.6.3 version
- Mudar Ahmed Abdulsattar added an answer:Automatically put data into Excel file from Gaussian 09 output files?
- Debabrata Singha added an answer:How can I get AOT reverse micellar structure for theoretical chemistry?
- Venkatesan Ragavendran added an answer:How do I choose the best exchange correlation functional for running a DFT calculation?
- Mehdi Brahim added an answer:When XRD analyzed, what does it mean when a shifted peak is either left hand or right hand?
- Avery Sader added an answer:Is it okay if my calculation frequency criteria it has not fulfilled in transition state optimization?
- Rina Dao added an answer:Is anyone an expert in electro-negativity and single electron density?
- Kapil Dhaka added an answer:I am having problems calculating hardness; is it (ionization potential - electron affinity) or 1/2(ionization potential - electron affinity)?
- Florent Di Meo added an answer:Theoretical study of DPPH radical scavenging activity - can anyone provide suggestions for further improvements?
- Tarak Karamakar added an answer:Can someone comment on covalently bound ligand parametrization?
- Manohar Sehgal added an answer:Does anybody know where I can find the dielectric constant of fluoroantimonic acid (HSbF6)?
- Mudar Ahmed Abdulsattar added an answer:What is the best personal computer for use in ab initio calculations?
- Cristian Vidal added an answer:How to fix the direction of atoms in Gaussian?
- Fernando Jesús Tun added an answer:What is the best method of calculation to find transition state?
- Chanchal Haldar added an answer:Can anyone help me find out the MO composition in a metal complex?
- Pinaki Saha added an answer:I have synthesized a organic ligand which is EPR active in low temperatures, but why are no any spectra obtained in SQUID experiment?
- Tarak Karamakar added an answer:How comparable is the interaction energies from B3LYP/aug-cc-pVTZ and SAPT2+3/aug-cc-pVTZ?
- Behnam Farid added an answer:What's the differences of "hopping", "tunneling" and "superexchange"?
- Matthew R Ryder added an answer:How can I represent the MP2 density?
- Michael S Deleuze added an answer:In the unrestricted B3LYP optimization, which MO is better to use? Alpha or beta?