24小时热门版块排行榜

返回列表

312080310

银虫 (正式写手)

应助: 1 (幼儿园)
金币: 324.2
帖子: 412
在线: 85.9小时
虫号: 1399969

[交流] 虚拟多频光谱仪（VMS-Draw）-用于各种频段光谱分析的新软件

给大家推荐一个新的软件，用于光谱模拟、实验光谱归属分析的软件（适用于多种频段光谱NMR, UV, IR, MW...）。由比萨高等师范学校Prof. Vincenzo Barone课题组（高斯计算开发者之一）开发。
我在下面简单的介绍一下，大家感兴趣的直接发邮件给Daniele Licari博士daniele.licari@sns.it, 或者在http://dreamslab.sns.it/vms/?pag=contact索取。在推广阶段，发邮件即可获取免费软件安装包。
在爱奇艺上面有一个小视频演示：http://www.iqiyi.com/w_19ruvq95mx.html
更多的讯息可以在官方网站看到，包括详细的视频演示：http://dreamslab.sns.it/vms/

VMS Draw is a multi-platform graphical user interface (GUI), which provides the user with a powerful integrated environment for pre- and post- processing of quantum-chemical calculations (from NMR to UV spectroscopies) and visualizing relevant information in an intuitive way. In addition, VMS-Draw includes a panel of advanced tools for the comparison of theoretical and experimental spectra, thus assisting their interpretation.
It analyzes Gaussian 16 results for the study of electronic, optical, vibrational and vibronic properties.
In the case of NMR spectroscopy, it included the (SoS)NMR module (developed by Alfonso Pedone at University of Modena) which is able to simulate spectra resulting from NMR calculations by some popular quantum chemistry codes, namely Gaussian09/16, Castep, and Quantum Espresso.
For Rotational spectroscopy, the VMS-ROT module of the VMS-DRAW graphical user interface is the most suitable tool to simulate, interpret and assign a rotational spectrum, because it is actually based on the interplay of theory and experiment, also enabling the user to easily deal with different microwave techniques. The rotational simulation and fitting are performed by SPFIT/SPCAT package of H. M. Pickett.

多频虚拟光谱仪（VMS-Draw, WEBSITE: http://dreamslab.sns.it/vms/, REFERENCE: Journal of Computational Chemistry 2015, 36, 321–334）是一个多平台图形用户界面（GUI），该软件可以为用户提供量子机理的光谱预测和光谱分析（NMR, UV, IR, MW...）并且呈现直观地可视化信息。VMS-Draw还包括一个对照理论模拟跟实验光谱的工作界面便于光谱的分析及后期校对。它可以分析高斯16计算结果以得出多电子谱、光学、振动谱和振动模型特性。该软件在处理NMR光谱时，包括了（SoS）NMR模型（由摩德纳大学的A. Pedone开发, REFERENCE: J. Chem. Theory Comput., 2017, 13 (5), pp 2215–2229），能够处理高斯09/16、 Castep和Quantum Espresso的计算结果。VMS-Draw图形界面的VMS-ROT (REFERENCE: J. Chem. Theory Comput., 2017, 13 (9), pp 4382–439) 模块是处理转动光谱（微波光谱）最合适的工具。该模块能够模拟、解释和归属转动光谱，因为其基于理论和实验的结合，可应用于多种微波技术。转动光谱的模拟和调节应用的是SPFIT/SPCAT安装包，由H. M. Pickett开发。

邮件即可免费获得哦：daniele.licari@sns.it

回复此楼