iSpartan

Veröffentlicht von: Wavefunction

Beschreibung

iSpartan描述:
iSpartan是一款多样化的应用程序(app),通过该程序我们可以在iPad、iPhone和iPod Touch上面进行分子模拟计算。分子模拟的计算方法已经被大量分子证明是可信的, Spartan软件使得任何化学家都可以快速、容易地掌握该方法。
我们可以在纸上画一个分子构型来代表一种分子,而在spartan软件中,我们首先需要画一个二维分子草图,随后 App会把这个二维草图转化为三维分子构型。紧接着我们可以计算得到其最低能量构型。同时Spartan拥有包含5000个分子性能的数据库(包含Spartan图谱、性质数据和SSPD),通过该数据库,我们可以得到分子的NMR、IR图谱、分子轨道、电子静电势和其他的一些原子分子性能,这个数据库也可以用来搜索子结构。
构型分析:
(1)确定最稳定构型
(2)评估不同能量的构型
(3)通过一个清晰的能量图来显示结果
iSpartan使用已被证实的MMFF力场方法在实空间中进行构型搜索。
对于所有分子,都可以计算以下性能:
(1)R/S手性
(2)分子量
(3)总表面积和极地表面积
(4)分子体积
(5)LogP疏水常数
(6)临偶常数
(7)距离、角度和二面角
在iSpartan自带的数据库中包含了5000多种分子的图谱和其他性能,这些性质都是通过量子力学的方法计算得到的。如果安装了Spartan Parallel Suite软件(另外一个单独的产品,可以安装在Windows或者Macintosh系统上),我们可以对任意分子进行量子化学计算。在iPad,iPhone或者iPad Touch上,我们可以通过Spartan Parallel Suite链接进入所有的SSPD(近250000种分子)。
NMR图谱:
(1)对碳谱和氢谱进行分峰
(2)确定或者舍弃分子构型预测
(3)找出跟数据最吻合的构型
(4)探索并给出构型取舍的建议
iSpartan在密度泛函(EDF2/6-31G* 模型)计算结果的基础上引入经验校正,可以得到高精度的谱图。与纯的经验体系不同的是,iSpartan往往会对分子的三维结构(立体空间化学)和几何构型一起考虑。
热力学性质:
(1)确定最佳互变异构和同分异构体
(2)评估化学平衡时的产物分布
(3)把化学反应分为吸热和放热反应
iSpartan通过DFT计算确定总能量,对于大多数有机分子的形成热,iSpartan可以通过高精度的T1热化学方法确定。
红外谱:
(1)区分官能团的吸收带
(2)确定或者舍弃分子构型预测
(3)观察与吸收带相对应的分子振动过程
显示的图谱基于DFT计算得到,并且包含一个与频率相关的缩放系数。通过对吸收带进行展开,可以考虑温度的影响。计算得到一个具有高精度的真实图谱,与实验的数据相同。
分子轨道和电子静电势图:
(1)分析前线轨道,从而预测反应活性
(2)通过电子静电势图来评估分子的选择性、反应活性和酸碱度,并且可以区分极性(亲水性)和非极性(亲油性)基团。
其他的性能计算:
(1)原子差分电荷
(2)偶极矩
在化学研究中,iSpartan是一个强大的模拟软件。
Ausblenden Mehr anzeigen...

Screenshots

iSpartan Häufige Fragen

  • Ist iSpartan kostenlos?

    iSpartan ist nicht kostenlos (es kostet 690.00), enthält jedoch keine In-App-Käufe oder Abonnements.

  • Ist iSpartan seriös?

    🤔 Die Qualität der iSpartan-App ist gemischt. Einige Nutzer sind zufrieden, während andere Probleme melden. Ziehen Sie in Betracht, einzelne Bewertungen für mehr Kontext zu lesen.

    Danke für die Stimme

  • Wie viel kostet iSpartan?

    Der Preis von iSpartan beträgt 690.00.

  • Wie hoch ist der Umsatz von iSpartan?

    Um geschätzte Einnahmen der iSpartan-App und weitere AppStore-Einblicke zu erhalten, können Sie sich bei der AppTail Mobile Analytics Platform anmelden.

Benutzerbewertung

4 von 5

1 Bewertungen in Taiwan

5 star
0
4 star
1
3 star
0
2 star
0
1 star
0
Bewertungsverlauf

iSpartan Bewertungen

About the supported file formate

952794讚 on

Taiwan

It’s really a good app. But is it possible to Input the file such as Gaussian output file from other calculation software?

Great app for teaching

Tux Kenobi on

Vereinigte Staaten

I use this app in the classroom to show conformational energies, orbitals, charge distribution, IR and NMR etc Students love it. App works by drawing a structure and if it's on the company server it downloads all available data. Current iPads, A10 chips and later, can easily perform most quantum chemistry calculations at the semiempirical, HF and DFT levels, it would be great if the developer included the possibility of performing actual calculations on the iPad using a ARM compiled version of QChem and the GUI of this app. Please bring a version of the real SPARTAN to the iPad !!!!!

Really Cool, But Incomplete

HalFul on

Vereinigte Staaten

This app is amazing, however in order to access the extended database you must purchase the parallel suite for your computer and submit your sketch remotely. The parallel suite is costly, and it is difficult to find a way to buy an individual student use version on the website.

Organic Chemistry Student

My oh my 22 on

Vereinigte Staaten

Well, this is my new favorite app, EVER. I use spartan at the university, but I didn’t expect the app to be as good as it is. It gives spectra for molecules and even demonstrates what the stretch/bend looks like on the molecule if you hover over an absorption/peak value. What?? Crazy! Easy to use, definitely worth money!! (I’ve been sitting here sketching/evaluating molecules with this app for the last 5hrs), this is awesome! Would absolutely recommend it.

Frustrating to use

orgostudent 137 on

Vereinigte Staaten

I had to obtain this for a class and do not think my professor knew how much of a pain the app is. Some of the issues I have had are: to add a ring you have to tap multiple times (certain my phone is not the issue), you are only allowed to go back once, multiple taps needed to delete anything (there is tremendous room for improvement when it comes to precision), also it is unclear if the lone e- symbol represents an e- pair or is a single e-, and there are no instructional videos for the app on YouTube or spartans website. I think once these issues are fixed it will be an awesome app but for now it is very frustrating to use and time consuming. To professors it would be better to require students to obtain the pc version because the app is not well developed and lacks instructional resources.

Disappointed

Jena7373 on

Vereinigte Staaten

Paid for the app but difficult to work with. Wish I had not paid for it. I prefer the orange NMR for free for what I needed to do. Would not recommend.

Awesome Deal

VitruvianMatt on

Vereinigte Staaten

iSpartan gives you a ton of features for a pretty cheap price. I use this app to show functional groups in 3D in my undergraduate organic lectures. The computed IR spectra, while they don't resemble what you would observe from an instrument, assign the various stretching modes to each bond type. This really is cool for demonstrating to a class why IR is useful. The NMR predictions are nice as well for showing why hydrogens and carbons have different chemical shifts. I recommend this app to anyone learning or teaching organic chemistry.

Powerful App @ your fingertips!

TheDangerousOne on

Vereinigte Staaten

I could write a whole page if I wanted praising this software as it's by far one of the best apps I've ever used. But limited by time & space, all I'll say is if you're serious about chemistry, everything I own by Wavefunction is of the highest quality and a MUST HAVE! Every penny they ask for is worth it as these folks have gone above & beyond your wildest expectations. Ease of use & incredible accuracy can't be duplicated anywhere for what these folks ask for. As a 2nd year Organic Chemistry major, this software has taught me almost more than my instructors, & has definitely reinforced my learning. Most folks are visual & trust me, this is eye-candy! Highly recommend, you won't be disappointed. Reading some of the negative comments are completely wrong & lead me to believe they don't have this software or have ever used it. You will be impressed!!

One cool app

mwgermann on

Vereinigte Staaten

Nice app that actually works. Nice to show IR bands and show conformer analysis.

Best Molecular Modeling App

Bagman-1 on

Vereinigte Staaten

It’s superb for structure building and display. There are some other cool features too. I highly recommend this app.

Store-Rankings

Ranking-Verlauf
App-Ranking-Verlauf noch nicht verfügbar
Kategorien-Rankings
Diagramm
Kategorie
Rang
Top Bezahlt
68
Top Bezahlt
339
Top Bezahlt
367
Top Bezahlt
403
Top Bezahlt
446

iSpartan Konkurrenten

Name
Writemator - Plain Text Editor
Elegant, Intuitive Writing app
ElectraSyn 2.0
Your chemistry has potential
Plot Digitizer
Get data from 2D XY Plots
Spotxel® Reader
A plate reader on your phone
ChemGraphic - Chemical Editor
chemical structure drawing app
MTCSI Directory App
Outliner for iPad
iMolecular Builder for iPad
Wako TLC Viewer
Graphity
Clear and Colourful Graphs!

iSpartan Installationen

Letzte 30 Tage

iSpartan Umsatz

Letzte 30 Tage

iSpartan Einnahmen und Downloads

Gewinnen Sie wertvolle Einblicke in die Leistung von iSpartan mit unserer Analytik.
Melden Sie sich jetzt an, um Zugriff auf Downloads, Einnahmen und mehr zu erhalten.