最新资�?- 北京宏剑官网

Match! version 4 offers profile fitting search-match

2024-04-15T19:50:51+00:00

We have just released the new Match! version 4 that provides profile fitting search-match as an alternative to the proven peak-based search-match function for qualitative analysis.

The good news first: All Match! version 3 customers whose update permission time has not expired yet can update to the new version 4 free-of-charge! Hence, if you are a licensed user of the previous version 3, please check your update permission time (e.g. in "Help / About Match!")

In addition, everybody can try the new version 4 for two months free-of-charge, even you don't have a license for Match! so far and the previous demo version 3 has already expired!

Here is what's new in version 4:

Profile Fitting Search-Match

The main improvement is the so-called "profile fitting search-match" (PFSM), a powerful, innovative alternative to the proven peak-based search-match functionality for qualitative phase analysis. The new function fits the profile calculated from each candidate entry of the current reference database (or answer set) to the experimental profile on the fly, so that the sometimes ambiguous peak searching is no longer required for qualitative phase analysis.

The new feature works without additional software, i.e. no Rietveld software (like FullProf) is required! In fact, no Rietveld refinement is performed actually, because no structural parameters are refined.

Here is how it works: During profile fitting search-match, Match! calculates a profile pattern for every entry of the reference database (or answer set), and fits both the intensity scale factor as well as the 2theta shift in order to get an optimum agreement with the experimental profile diffraction pattern. The candidate entries are ranked according to the Rwp values resulting from the individual fitting calculations, or, to be exact, to the reduction of the Rwp value D(Rwp) calculated from the selected phases that the corresponding new candidate entry would achieve.

The main advantage of profile fitting search-match (PFSM) is the fact that no peak searching is required, thus avoiding the ambiguities that may arise from this.

Another important advantage (compared to the Rietveld refinement search-match approaches cited below) is that PFSM in Match! can use any conventional peak data reference databases, like the COD, ICDD PDF-2, PDF-4, own diffraction patterns etc. The knowledge of atomic parameters for the candidate phases is not required!

While the success rate of this new approach is definitely higher than the "classical" (peak-based) approach (especially with minor or trace phases), there is certainly one main drawback: The calculation time is significantly longer. In order to compensate for this to a certain degree, the profile fitting search-match by default runs in parallel on all available cores of your CPU. It is also possible to restrict the calcuation to a lower number of CPU cores (or even to a single core), in order to keep your computer more "responsive" for other tasks.

Here is a screenshot of the new version, showing the new profile fitting search-match function in action on a Cement sample:

Further Improvements in Match! 4

In addition to profile fitting search-match, Match! version 4 provides quite a lot of other significant improvements:

Improved handling of entries without I/Ic value in quantitative RIR analysis, e.g. when using the ICDD PDF-2 database: Missing I/Ic values in the match list can now be calculated from imported crystal structure data (CIF) or entered manually.
New menu command "Quantify / Rietveld refinement (FullProf)" uses the currently selected schedule (-> Rietveld options) to perform an automatic Rietveld refinement calculation for quantitative analysis.
New "Quantitative analysis" options "Show quantitative analysis method in pie chart graphics title" and "Automatically switch over to the pie chart graphics after performing a quantitative analysis"
New menu command "Entries / Automatic entry selection" selects matching phases automatically. The minimum required Rwp reduction (that is also used for automatic selection of entries) can be adjusted in the "PF search-match" section on the "Search-Match" tab of the "Options" window.
New menu command "Edit / Copy candidate list" copies the current contents of the candidate list at the bottom left into the clipboard, in order to insert it into some other program (e.g. Microsoft Excel).
New menu command "Edit / Copy match list" copies the current contents of the match list (phases selected as 'matching') at the bottom right into the clipboard, in order to insert it into some other program (e.g. Microsoft Excel).
Continuous display of already found results during normal (peak-based) search-match
For macOS there now are separate versions for ARM (Apple Silicon) and Intel processors. This significantly increases the calculation speed on Apple Silicon while at the same time reducing the memory overhead.
Demo version has new signature, so that the Match! 4 demo version can be run for 60 days even if the Match! 3 demo version has expired.
An issue causing background control points to be no longer shiftable or removable once they got too close to each other has been resolved.
A bug affecting the recalculation of the degree-of-crystallinity (DOC) has been fixed.
Another bug sometimes affecting the peak position accuracy in peak searching has been resolved.
There was a bug affecting the "1/d"-scaling of the x-axis in the pattern graphics that has been fixed by now.

MSSC2024 Summer School on the “Ab initio Modelling in Solid State Chemistry�? London (UK) September 16-20, 2024

2024-03-15T03:21:03+00:00

MSSC2024
Summer School on the
“Ab initio Modelling in Solid State Chemistry�?lt;/strong>

London (UK) September 16-20, 2024

电话�Q?10-51261900 微信�Q�goscience

邮箱�Q?lt;a href="mailto:sales@hongcam.com.cn">sales@hongcam.com.cn

The Department of Chemistry and the Thomas Young Centre at Imperial College London
and the Theoretical Chemistry Group of the University of Torino, in collaboration with the Computational Materials Science Group of the Science and Technology Facilities Council (STFC)

Ab initio Modelling in Solid State Chemistry

The School is designed for Master and Ph.D. students, as well as for post-docs and researchers who have an interest in getting or strengthening a background in Computational Solid State Chemistry, Physics, Materials Science, Surface- and Nano-Science.

The week-long School consists of morning lectures and afternoon hands-on tutorial sessions, where the formal framework and functionalities of the CRYSTAL electronic structure package (www.crystal.unito.it) will be explored.

The programme and registration details will be made available at the event webpage, soon.

The event will take place in-person, but both lectures and tutorial sessions will be streamed to allow for remote participation.

Participants are encouraged to present their research activity at a poster session.

MSSC2024 School Directors,
S. Casassa - A. Erba - N.M. Harrison - G. Mallia

New release 2019/20 of Pearson's Crystal Data

2017-09-29T20:22:08+00:00

New release 2019/20 of Pearson's Crystal Data

The new release 2019/20 of "Pearson's Crystal Data", the well-known crystal structure database for inorganic compounds, has just become available. The new version contains about 335,000 entries for about 188,000 different chemical formulas.
More information can be found at

https://www.crystalimpact.de/pcd/release_2019_20.htm

Customers who own a permanent license for Pearson's Crystal Data Release 2016/17, 2017/18 or 2018/19 can get information for purchasing an (optional) update to the new release at
https://www.crystalimpact.de/pcd/sales.htm#pcd_updates

2013-10-16T19:39:48+00:00

�W�十一届量子化学会�?lt;/span>

——大会盛�늩��?amp;nbsp;宏剑��显风采

�׃��国化学会��d��、中国科学技术大学化学与材料�U�学学院和合肥微��度物质�U�学国家实验室承�?lt;/span>、北京宏剑公司独家��Y件赞�?lt;/span>的第十一届全国量子化学会�?lt;/span>�?lt;/span>2011�q?�?7�Q?0日在合肥举行�?lt;/span>�?977�q�在上�v举行了第一届国际量子化学会议以来，至今已成功�D办了十届。该大会已经成�ؓ展示中国量子化学研究领域最新成果及学术交流研讨的重要��^台。江元生、何国钟、黎乐民、朱清时、李�ѝ��吴云东�{�院士以及自��内外高校及研究机构的理论化学界专家学者近1200人，齐聚一堂，全面的交��我国在量子化学领域取得的最�q�进展及成果。同�Ӟ��本次大会也是历届全国量子化学会议参加人数最多、规模最大、媄响最��p��的一�ơ�?lt;/span>

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杨金龙教授将锦旗授予北京宏剑高宏�ȝ��?lt;/span>

因北京宏剑公司在本行业内��L��W�一旉��接触最新发展资讯以及其拥有的卓��技术力量，在分会报告上�Q�由宏剑公司高��技术支持刘博士��“ReaxFF介观��度反应分子动力学”�ؓ题，做了�_�ֽ�的报告。出席报告的学者们表示对��Y件能够提供的新功能和新研�I��域有了更深、更全面的认识，�q�认��信息势必会对未来自己的研�I�工作��生帮助。报告结束后�Q�在座学者们难抑兴奋之情�Q�很多�h要求拯��刘博士的演讲内容�Q�有些老师再三要求宏剑公司一定要��C��们自��q��学校�q�行演讲。现场气氛非常热烈，很多老师围上来提��q��深刻见解和问题，从报告现��Z��路到展台�Q�刘博士对学者们的问题一一�q�行解答�?lt;/span>

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一整天的报告和演讲�_�ֽ��U�呈�Q�晚宴时分，100多桌专家学者在��L��愉悦的气氛中度过了相互问候、交��的时光。就坐于VIP��L��的高宏�ȝ��里也在这觥筹交错之间和学界颇具媄响力的学者们再箋老友之情。宴席间�Q�吴云东院士寚w��宏�ȝ��里说�Q�他非常感谢宏剑�q�么多年对理论化学的支持�Q�锦旗所�a��Q�实臛_��归�?lt;/span>

据悉�Q�在为期三天的会议中�Q�共举行15场大会报告�?0场邀��h��告�?4场口头报告，�?40��论文进行墙报交��，700余篇论文被收录会议论文集�?lt;/span>北京宏剑公司��?0人参与了本次大会�z�d��Q�会议期间与各界代表及专家学者广泛的接触�Q��ؓ他们�{�疑解惑�Q�提供业内相关信息。特别是�Q��ؓ了方便学者们熟悉宏剑公司的分子模拟��Y�Ӟ��宏剑公司�Ҏ��d��了��Y件��用操作演�C�光盘，宏剑此�D受到了专家学者们的高度赞誉，宏剑团队也广受好评！

众多学者围�l�在宏剑展台�?lt;/span>

伴随着理论化学的发展，从上届大会至今，三年来宏剑不断在�Ȁ烈的市场竞争中锻��D��q��队伍、扩大阵容，使得队伍更加成熟�q�迈上了一个崭新的台阶�Q�更好的去迎接明天新的挑战！

本届大会盛况�I�前�Q�即作�ؓ“国际化学年在中国”系列活动的重要�l�成部分之一�?011国际化学�q�的众多�z�d��抹上了一道绚丽的色彩�?lt;/span>

2013-10-16T19:26:34+00:00

北京市市长莅临宏�?lt;/span>

3�?lt;/span>11日，北京市市长亲临北京宏剑公司。市领导此次莅��Q�与高宏�ȝ��理进行了亲切的会谈，�q�对公司的工作进行了指导。会谈中�Q�市领导听取了宏剑公司详��的工作汇报及发展意向，上��领导对北京宏剑的工作�l�予了高度肯定，�q�对企业未来发展寄予厚望�?lt;/span>

会谈后，意犹未尽的市长同志更是邀请北京宏剑公司�ȝ��理高宏先生移步市委办公厅�Q�对公司发展方向�l�出了高瞻远瞩的指示与指��|��q�进一步的与高宏�ȝ��理详谈企业发展与民生大计�?lt;/span>

市长在工位与员工亲切的交谈，领导�q�x��q��h的温和态度让每一个�h倍感温馨�Q�而市长对北京宏剑工作的高度认可更是对每一位员工的巨大鼓舞�Q�这�ơ到访实在��o人印象深刻！

2013-10-16T19:03:28+00:00

�W�五届国际理论化学、分子模拟和生命�U�学研讨�?lt;/span>

暨科学计��和模拟软�g发展�q�_��学术交流会在南戴��x��功�D�?lt;/span>

八月的南戴河�Q�湿润的��风轻轻抚着脔R��让�h感到无比的心��L��怡，�l늉�的�v岸线在阳光的陪伴下散发出�׃�h的光芒�?010�q?�?日~10�? �W�五届国际理论化学、分子模拟和生命�U�学研讨会暨�U�学计算和模拟��Y件发展��^台学术交��会在南戴河黄金��岸举行.

此次会议由北京大学和北京宏剑公司共同��d��, 特别邀请了北京大学高松院士、美国杜克大�?amp;nbsp;�Q�Duke University�Q�终�w�教授，国际量子分子�U�学院院士杨伟涛院士、北京大学客座教授，香港�U�技大学化学�p�L��授，理论有机化学家吴云东院士、国际量子分子科学院院士�Q�清华大学化学系教授帅志刚院士、北京大学化学学院长江学者特聘教授刘文剑、北京师范大学化学系教授方维��中国科技大学化学重点实验室副�?amp;nbsp;任，合肥微尺度物质科学国家实验室理论与计��科学研�I��M�Q杨金龙教授以及北京宏剑公司�ȝ��理高宏等人参加�?lt;/span>

    国际理论化学、分子模拟和生命�U�学研讨会是由徐光宪先生倡导和发��L��,研讨会的初衷和其特色是在于加强科研与�U�研自��n交流的同�Ӟ��通过企业�q�_��Q�促�q�分子模拟��Y件技术的使用与推�q�，使科研工作者获得更为先�q�的计算工具�Q��Ş成企业与�U�研�怺�受益�Q�和谐发展。从2003�q�第一届�D办以�? 此次已经是第五届�Q�几�ơ研讨会均受��C��国内外广大理论化学及理论生命�U�学工作者和专家们的热烈响应.

    本次会议主题是“加强分子模拟领域国际合作，实现软�g自主创新和谐发展。�? 国内外近200人参加了此次会议,此次会议共有18个大会邀��h��告�?0个口头报告，收录论文摘要56��。来自各地的专家都对其研�I�的自主创新成果�q�行�q?amp;nbsp;泛交��探讨。如��国杜克大学杨伟涛院士对其改�q�的��法的应用给大家做了�_�ֽ�的报告；辽宁师范大学杨忠志教��其开发的“计��受�?配体�l�合自由能的GB- ABEEMσπ力场�Ҏ��”进行详�l�的深入��出讲解�Q�北京师范大学于建国教授��“中国自��d��发计��化学��Y件之路”做了专题报告，�q�对在国内设计开发、具自主知识产权的大型计��化学模拟��Y件包---SimuPac和与会代表进行广泛深入的交流�Q�等�{��?lt;/span>

    北京宏剑公司成立的十多年来，一直致力于为广大科研工作者提供更新、更全、更专业的模拟��Y件和最优质的服务。通过此次会议的成功召开�Q��ؓ更多的用��P��特别是致力于应用实践的用��h��供了一个广泛深入交��的�q�_��Q�搭起一座科研交��的桥梁�?lt;/span>

    正如高宏�ȝ��理在开�q�致辞中提到的“通过会议�Q�我本�h也对�q�个朝夕相处、赖以生存的理论化学领域有着深厚的感情，�l�交了广泛的朋友。宏剑公�怸�大会共同�?amp;nbsp;展，受益于大会，贡献于大会。今天我们也心怀感激之情�Q�在我们今后发展和奋斗的�q�程中，感恩化做动力�Q�愿意和其他学校一道努力认真的办好以后的每一届研�?amp;nbsp;会。我们将更加�U�极的支持和参与业界的各�U�学术活动，共同促进��国理论化学事业的发展。”这也是我们每个宏剑人的价��g��所在�?lt;/span>

Hongcam Company Group Introduction

2013-09-28T18:07:57+00:00

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产品-GROMOS

2013-02-27T18:48:39+00:00

GROMOS

最新版�? 54A7
用于研究生物分子体系的分子动力学�E�序包。它可以用分子动力学、随机动力学或者�\径积分方法模拟溶液或晶体中的��L��分子�Q�进行分子能量的最��化�Q�分析构象等。它的模拟程序包包含GROMOS力场�Q�蛋白质�Q�核苷酸�Q�糖�Q�等�Q�，研究的范围包括从�ȝ��和液�Ӟ��到聚合物�Q�晶体和生物分子溶液�?lt;/p>

2013-01-29T23:14:31+00:00

ADF对分子与团簇的快速、精��第一原理模拟�Q�丰富的性质计算

用于气相、溶涌Ӏ�蛋白质环境�Q�以及外加均匀电场、点电场、偶极背景电荷高�_�ֺ�密度泛函计算�Q�以及QM/MM�Q�ONIOM�{�多层次处理大体�p�L��法。擅长计��过渡元素和重金属体�p�（分子体系与固体材料）的化学反应和各种光谱性质�Q�具有非帔R��的�ƈ行效率：千核计算上千原子体系�Q�PBE泛函DZP基组�Q�单点计��耗时仅在分钟�U�别�?lt;/span>

�?ADF�q�泛用于�q�渡金属与重元素体系计算

ADF能够计算丰富的光学、磁学、热力学性质。丰富的分析工具和智能化囑�Ş界面使得初学者也能很好地使用�?lt;/span>

�?ADF中的化学键自然轨道分�?lt;/span>

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Match! version 4 offers profile fitting search-match

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MSSC2024 Summer School on the “Ab initio Modelling in Solid State Chemistry�? London (UK) September 16-20, 2024

New release 2019/20 of Pearson's Crystal Data

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GROMOS

ADF对分子与团簇的快速、精���第一原理模拟�Q�丰富的性质计算

ADF对分子与团簇的快速、精��第一原理模拟�Q�丰富的性质计算