How to do XANES theoretical simulation with DFT with Gaussian?

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Mouse CD3 antibody sequence?

Can anyone share any reference that gives mouse specific CD3 antibody sequence. I have been searching for this since few days and no luck. Thank you very much

08 August 2024 9,157 4 View

Qual o principal pensamento do docente que irá formar licenciados em pedagogia?

Qual o fator motivacional acerca da preparação dos professores, bem como ocorre a práxis educativa nas escolas. Em análise, o fazer educacional comtempla os ditames da educação contemporânea?

16 July 2024 8,652 3 View

Does the potentiostat have to be in a fume hood when polymerising the PANI?

I will polymerise Aniline on ITO glass WE, using 1M of H2SO4 and a potentiostat. However, I am not sure if I have to do the electrochemical polymerisation inside a hood. Is it necessary? Is the...

10 July 2024 2,937 3 View

Does anyone know how to improve calcium-imaging fluorescence with GRIN lenses?

Hey everyone, I've been working with GRIN lenses (Inscopix) for almost 1 year and still had no luck seeing strong fluorescence on them. When I look at them, I can see good blood flow and,...

08 July 2024 5,178 2 View

What do you think is the main advantage of cell membrane-camouflaged nanoparticles, according to your experience?

04 July 2024 6,902 2 View

Full text of Kelikian, 1957?

Does anyone have the full text of this article? KELIKIAN H, RIASHI E, GLEASON J. Restoration of quadriceps function in neglected tear of the patellar tendon. Surg Gynecol Obstet. 1957...

08 June 2024 7,054 0 View

How to obtain nanoparticles from microparticles?

If you prepare drug-loaded nanoparticles but only obtain microparticles (~2,000-4,000 nm), PDI~0.2, how can you reduce the size to reach ~100 nm?

02 June 2024 2,693 4 View

How to study the interaction established between two drug molecules?

How to know if two drug molecules interact with each other, the strength (and type) of interaction and the possibility to form nanoparticles?

02 June 2024 4,304 1 View

What is the Ideal cover in a shotgun soil metagenomic?

Hello everyone, I am starting a soil mapping project in a specific crop region, and my goal is to perform shotgun sequencing (Illumina NovaSeq) to identify microorganisms and potential genes. This...

24 May 2024 5,021 4 View

How do I solve "No special action if energy rises" when indeed something must change?

As keys in input, I used: %Mem=20GB %Nproc=16 %chk=etilantraquinona_professor_func=6-31G_Au_Norte.chk #B3LYP/GEN OPT FREQ=RAMAN Nosymm PSEUDO=READ SCF=TIGHT" **** 0 2 . . . . C O H...

17 May 2024 391 2 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...

28 July 2024 9,165 2 View

Is is possible to calculate the activation energy of Redox Reactions Using Gaussian?

Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...

18 July 2024 4,418 3 View

Please, from the computational calculations of an organic compounds using Gaussian program?

Using DFT/B3LYP/6-311++G

17 July 2024 7,720 1 View

What is wrong with my input file?

im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...

16 July 2024 6,040 4 View

What does absolute and relative ir and raman activity means .and what the measurement formula?

I have ftir from gaussian output file.where ir aand raman are given. However in many research articles value of ir and raman are classified into two portion. Please anyone knows suggest me to how...

11 July 2024 2,498 1 View

What is gaussian input keywords to pe rform NLO, somebody writes #p, polar and other writes polar=enonly and polar =(DCSHG, Cubic)CPHF=RdFREQ?

I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords...

08 July 2024 7,551 1 View

How to apply an external electric field in gaussian 16 or Material studio DMOL3 ?

I need to apply an external electric field to 4-hydroxybenzoic acid to compare the molecule's reactivity descriptors. Could you guide me on how to apply the electric field using Gaussian and...

01 July 2024 4,192 3 View

How to rectify the error l502 in gaussian?

how to rectify that error and also I need some clarification regarding how to put scan in gaussian software

26 June 2024 735 2 View

How to include omegaB97X functional in gaussian calculation?

what is the keyword to add omegaB97X functional in gaussian input file?

20 June 2024 7,158 3 View