PCCP博客

PCCP sponsors 9th Molecular Quantum Mechanics conference (MQM19),德国海德堡6月30日-7月5日，二千零一十九

达芙妮休斯顿 — 星期二，2019年5月14日10:02:00+0000

The 9th Molecular Quantum Mechanics conference (MQM19) to be held in Heidelberg Germany from June 30^th to July 5^th,2019年

The MQM 2019 in Germany will be hold in honour of prof.Werner Kutzelnigg，教授Wilfried Meyer和教授Sigrid Peyerimhoff and in memory of Prof.Reinhart Ahlrichs.这四位杰出的科学家都为电子结构理论领域做出了开创性的贡献，in particularly to the understanding of electron correlation phenomena and in the development of new and powerful approximation methods in this area.

All invited and contributed talks for the 9th Molecular Quantum Mechanics Conference in Heidelberg have been confirmed.该计划的最新版本可在以下网址获得：https://www.mqm2019.org/detailed program/“>https://www.mqm2019.org/detailed program/

physical chemistry chemical physics.is pleeded to 新利手机客户端be providing paster prices together with book voucherS.

Registration for the Conference is still open and the abstract submission terminal for pagers has been extended to may 31.单击=这里=for registration and abstract submission=

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氢键研究的层位（HBOND 2019）2019年9月24日至27日，阿姆斯特丹

达芙妮休斯顿 — 清华大学，02 May 2019 09:29:08 +0000

hbond2019是关于“Horizons in Hydrogen Bond Research”的第23届卓越国际会议，将于2019年9月24–27日在阿姆斯特丹召开。它汇集了世界各地从事氢键研究的科学家，从弱到强的相互作用，studied in virtually all states of matter by a multitude of experimental and theoretical methods.
The conference will be preceded by a Young Researchers Symposium.本周一的活动，2019年9月23日由博士生组织，让他们有机会向同行和主要活动的参与者介绍他们的研究。
physical chemistry chemical physics>em>is pleeded to be providing three poster graphies together 新利手机客户端with book voucations.
registration is nowopen ！
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戈登F.Kirkbright和Edward主持奖学金，二千零二十

达芙妮休斯顿 — Fri,26 Apr 2019 12:59:09 +0000

戈登F.Kirkbright Bursary Award是一个享有盛誉的年度奖项，它帮助任何国家有前途的早期职业科学家参加公认的科学会议或参观学习场所。The fund for this bursary was established in 1985 as a memorial to Professor Gordon Kirkbright in recognition of his contributions to analytical spectroscopy and to 新利手机客户端science in general.
Owing to the generosity of one of our former trustees,杰出的原子光谱学家，爱德华教授转向我们现在是，从2020年开始，能够授予爱德华·斯蒂尔斯奖学金，in addition to the long standing Gordon Kirkbright bursary,同样地，为了帮助从事或利用分析光谱技术的有前途的早期科学家，ABS信托将早期职业定义为学生，or an employee in a non-tenured academic post or in industry,在获得博士学位7年内，不包括工作休假。The same conditions apply to each bursary.
Applications are invited for both the 2020 Gordon Kirkbright Bursary and the 2020 Edward Steers Bursary.尽管这两个基金都由ABS信托管理，科布赖特奖不限于光谱学家，but is open to all involved with or utilising analytical 新利手机客户端science-based techniques.
Application Forms can be downloaded from:
http://www.abstrust.org/kirkirkbright-bursary-award-application-form
and
http://www.abstrust.org/steers-bursary-award-application-form
or for further information visit:
http://www.abstrust.org/,or contact abstrustuk@gmail.com
The closing date for entries is 30 November 2019.
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New PCCP Associate Editor,张约翰

达芙妮休斯顿 — 星期二，2019年4月9日15:44:05+0000

我们很高兴欢迎张约翰作为我们的最新成员0.jpg“>.
john zhang，New York University Shanghai
ORCiD 0000-0003-4612-1863
John Zhang is professor of 新利手机客户端chemistry at New York University Shanghai and Director of NYU-ECNU Center for Computational Chemistry at NYU Shanghai.他目前的研究重点是蛋白质结构和动力学，fragment quantum 新利手机客户端chemistry study of biomolecules,极化力场，蛋白质-配体相互作用，蛋白质-蛋白质相互作用，生物分子和计算药物设计的从头分子动力学研究。
submit.>a>your best work to john now.
read john's latestpapers.inpccp.here:
bar-based optimate adaptive sampling regulation for variance minimalization in alchemical transformation:the none-equalium stratification.
Xiaohui Wang，邢兆图，John Z.H.张昭熙孙
phys.化学。化学。物理。，2018年，20，2009-2021年。doi:10.1039/c7cp07573a
使用有效极化键力场对螺旋蛋白的直接折叠模拟Tong zhu，Changge Ji，Qinggang zhang andJohn Z.H.Zhang
Phys.化学。化学。物理。..，2017年，19，15273-15284年。doi:10.1039/c7cp02101a
==>“href=”http://www.linkedin.com/shareArticle？mini=true&url=http%3a%2f%2fwww.xcmww.com%2fcp%2f2019%2f04%2f09%2fNew PCCP助理编辑John Zhang%2f&title=New+PCCP+Associate+Editor%2c+John+Zhang&summary=&source=“>社交网站a href=“http://www.technorati.com/faves”？add=http%3a%2f%2fwww.xcmww.com%2fcp%2f2019%2f04%2f09%2fNew PCCP副编辑John Zhang%2f“>>.a>->div>

露丝·西诺雷尔，PCCP副主编，与2019米尔德雷德·德雷塞尔豪斯客座教授一同庆祝

凯瑟琳L.GEMPF — Fri,2019年4月5日10:58:39+0000

PCCP很高兴报告ruth signorell，助理编辑已被授予mildred dreselhaus guest professorship.
ruth signorell has been professor at the department of chemistry and applied biosciences a新利手机客户端t eth zurich since新利手机客户端 2012年11月。Her research group works in the area of spectroscopy of clusters and aerosol particles.目前的重点是单气溶胶粒子的光电子光谱和光捕获。
.a PCCP Associate Editor since 2016，Ruth在其专长领域考虑提交：群集和气溶胶实验物理化学。
Submit to Ruth Now here.
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第99届日本化学学会年会-PCCP奖得主

达芙妮休斯顿 — Fri,2019年3月22日13:52:46+0000

The 99th Chemical Society of Japan Annual Meeting took place in Konan University,2019年3月16日至19日期间的日本。.
the 英国皇家化学学会新利手机客户端Director of Publishing delivered a greeting speech and awarded PCCP Prize Certificates for Outstanding Achievement of Young Scientists in Physical 新利手机客户端Chemistry and Chemical Physics with committee chair and PCCP Advisory Board member Professor Yasuhiro Iwasawa.
Prizes were awarded to:
1.博士hikaru kuramochi，Research Scientist RIKEN Center for Advanced Photonics – "Development of ultrafast time-domain Raman spectroscopy using few-cycle pulses and its application to complex molecular systems"
2.博士Koji Ohora，大阪大学助理教授，Graduate School of Engineering – "Hemoprotein engineering by chemical modification toward artificial enzyme and biomaterials"
3.博士Ken Sakaushi，高级研究员，国家材料科学研究所能源与环境材料绿色研究中心–“二维共轭框架揭示微新利手机客户端观储能/转换机制”

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2018年物理化学化学物理优秀审评人新利手机客户端

达芙妮休斯顿 — 清华大学，14 Mar 2019 13:18:36 +0000

我们想强调一下2018年物理化学化学物理（PCCP）的杰出评审员，新利手机客户端as selected by the editorial team,因为他们对杂志的重大贡献。已根据编号选择审阅者，过去12个月内完成的报告的及时性和质量。
We would like to say a big thank you to those personals listed here as well to all of the reviewers that have supported the journal.每位优秀的评审员将收到一份证书，以表彰他们的重要贡献。
Dr Attila Bende，国家同位素和分子技术研究所，orcid:0000-0002-5347-1514
Dr Leonardo Bernasconi，匹兹堡大学orcid:0000-0002-9460-7975
教授francesc illas riera，理论与计算化学研究所（IQTCUB）新利手机客户端orcid:0000-0003-2104-6123
dr vladan mlinar，School of Engineering,布朗大学，orcid:0000-0003-0078-3693
dr isao ohkubo，国家材料科学研究所（NIMS）新利手机客户端orcid:0000-0002-4187-0112
dr aurelien perera，巴黎索邦大学orcid:0000-0001-9119-6659>
Dr Antonio Rizzo，每一个过程的检验，Chimico Fisici（IPCF）CNR
Professor Dennis Salahub,卡尔加里大学orcid:0000-0002-9848-3762>
Dr Ian Shuttleworth，诺丁汉特伦特大学ORCID: 0000-0001-8655-9718
Dr Héctor Vázquez,物理研究所，捷克共和国科学院，新利手机客户端ORCID: 0000-0002-3865-9922
We would also like to thank the PCCP board and the physical 新利手机客户端chemistry,化学物理和生物物理化学界继续支持该杂志，新利手机客户端作为作者，审稿人和读者。
if you would like to been a reviewer for our journal，只需向我们发送电子邮件，详细说明您的研究兴趣和最新的简历或r_sum_。您可以在 our author and reviewer resource centre
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庆祝国际妇女节：安娜·克莱洛夫

凯瑟琳L.GEMPF — Fri,2019年3月8日12:27:56+0000

3月8日，Year 2019: International women day #108..>.>.
>”long gone are the days when women had to fight for the most basic rights，比如自己做财务和医疗决定，投票，或者追求他们选择的学位或职业。然而，性别平等仍然难以捉摸：所有有趣和有回报的职业都是男性主导的，不管是科学，新利手机客户端技术，finance,法律，医学，或者娱乐。在每个职业中，女性在高层的代表性要比在金字塔底部低得多。为什么？Professional leadership groups and scientists worldwide are looking for answers and trying to identify and remove the obstacles for the advancement of women.
"The Royal Society of 新利手机客户端Chemistry has recently published a report on "Breaking the barriers" in which the reasons for the leaky pipeline in the UK academia are investigated.与类似研究一致，the main finding is that there is no single reason and,因此，没有简单的解决方案。
“The report contains a number of recommendions and suggestions to funding agents，机构，以及专业组织。他们中的一些人是无脑的，就像降低对骚扰的容忍度，改善儿童保育方案，以及指导的重要性。但报告中提出的其他观点需要：在我看来，仔细考虑。例如，报告对当前学术文化和资助模式的批评可以被视为一种建议，即需要降低妇女对科学卓越和高生产力的期望，which is of course untrue and unproductive.
"What I think we need to focus more on,是为了确定女性个体研究可以做些什么来促进自己的职业发展。他们应该避免哪些陷阱。这种正面和内在的写法的一个例子是“lean-in>“book by sheryl sandberg.>虽然我不同意它的所有内容，我发现它的一般精神授权和具体建议是有用的。
“尽管如此，我的个人意见，研究，discussions,对于我们这个社会来说，关于性别平等的许多不同方面的对话都是很重要的。”
find out more about“breaking the barriers”he回复：
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安娜·克莱洛夫，PCCP副主编，celebrated with Mildred Dresselhaus Guest Professorship

凯瑟琳L.GEMPF — 星期二，2019年3月5日10:46:43+0000

pccp很高兴报告Anna Krylov，助理编辑已被授予mildred dreselhaus guest professorship.>.>>
researching“molements and light”，安娜目前正在汉堡大学度过她的客座教授休假年。
“Hamburg is where theory and experiment together are pushing the frontiers of light science，”她说。
anna krylov beliews that failures are instructive to success.学分：Uhh/Cui，阿德勒< / em > < / p > < p >阅读更多关于安娜,她在这里的动机和休假计划：
maximum satisfaction comes from solving the hardest problems
when asked to describe her research in two words，安娜·克莱洛夫说“分子和光”。南加州大学的教授，量子化学专家，作为米尔德雷德·德雷塞尔豪斯的客座教授，正在汉堡度过她的假期。新利手机客户端在崔思，她将自己在许多身体电子结构方法方面的专长与罗宾·桑特拉在光-物质相互作用方面的专长结合起来。她说：“汉堡是理论和实验共同推动光科学前沿发展的地方。”新利手机客户端
Choosing quantum mechanics on a dareWhy quantum 新利手机客户端chemistry?克莱洛夫来自一个国家，她说，“不在地图上了”：苏联。尽管正式实现了性别平等，the society was conservative,这就解释了当安娜六年级时，当她拿到分子生物学教科书，看到她在科学上的未来时，她母亲为什么不兴奋。新利手机客户端她骚扰父母给她买了一套化学仪器，在家里做了“实验”，并积极参加了科学奥林匹克新利手机客户端运动会。新利手机客户端当她决定在莫斯科州立大学学习化学时，新利手机客户端她的家人勉强同意了。Intending to study organic 新利手机客户端chemistry,她改变主意了，however,当一位男性朋友对化学系的一个理论物理课程大呼小叫时，“不适合女孩”。
“I choose quantum mechanics 新利手机客户端on a dare，”Anna Krylov说，它起作用了。She completed her undergraduate studies with excellent distinction,married,生了一个女孩——而且，for once following her family's expectations,休了一年的产假。Her "time off" was eye opening.她说：“我明白放弃我的职业生涯不是一个选择。”She returned to the university in 1989,政治动荡时期。当墙倒塌时，她的教授宣布关于东方集团的问题将从考试中删除，因为它刚刚停止存在。“想象一下这对我们意味着什么，”Anna Krylov说。
Communicating Science by Using Mathem新利手机客户端atics
2 years later，1991年，这家人移居以色列。It was a jump into the unknown.既不说希伯来语也不说英语，她用数学交流科学。新利手机客户端给她未来的顾问留下深刻印象，本尼·格伯，她被博士录取了。耶路撒冷希伯来大学的课程，在那里，她花了5年时间在弗里茨哈伯中心的世界级专家中研究分子和量子动力学。仍然，she took occasional cleaning jobs to complement the family's income.“我喜欢把东西弄干净，有光泽，“这让我内心的化学家很高兴，”安娜·克莱洛夫回忆道。
1996年毕业后，她搬到伯克利和马丁·赫德·戈登一起工作。She intended to learn how to use quantum 新利手机客户端chemistry for studying excited-state dynamics,but she soon realized that these tools simply did not exist.电子激发和开壳物新利手机客户端种的量子化学是一个开放的前沿领域，challenging researchers with many hard problems. Inspired rather than intimidated,Anna Krylov致力于电子结构方法的开发。
From failure come a deeper understanding
“I determined to work in this area because it is extremely challenged.它需要高等数学，对物理的深刻理解，以及编程能力。”测试新想法也需要大量投资。1998年加入南加州大学担任助理教授后，她花了两年时间开发了她的第一个项目——结果发现关键的想法是“垃圾”。安娜·克莱洛夫笑着说：“这不是你在终身制轨道上想发生的事情。”然而，从这次失败中，我们对许多身体问题有了更深的理解。接下来是如何解决强相关性的新思路，他们工作了。Anna Krylov believes that this failure was instrumental to her ultimate success.她认为“最大的满足来自于试图解决最困难的问题，她从攀岩中学到：“不要害怕失败。如果你从不失败，you're not attempting hard enough problems." Text: Adler
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Challenges in spectroscopy: accuracy vs interpretation from isolated molecules to condensed phases themed collection now online

凯瑟琳L.GEMPF — Wed,2019年2月27日09:04:29+0000

We are delighted to announce that the Physical 新利手机客户端Chemistry Chemical Physics (PCCP) themed collection Challenges in spectroscopy: accuracy vs interpretation from isolated molecules to condensed phases is now online and free to access until 15 April 2019.
Guest-edited by Cristina Puzzarini (Università di Bologna),Maria J.Ramos（波尔图大学）和Maria Pilar de Lara Castells（CSIC马德里）本期专刊汇集了从孤立分子到凝聚相的化学系统光谱特性建模的最新研究成果，特别关注计算方法的准确性和解释能力以及实验和理论的相互作用。

it includes:
editional--
challenges in spectroscopy:accuracyversusinterpretation from isolated molements to condensed phases.>
cristina puzarini，玛丽亚·皮拉尔·德·拉拉·卡斯特尔和玛丽亚·J。Ramos
phys.化学。化学。物理。.，2019，21，3395-3396。doi:10.1039/c9cp90025j

perspective
Quantum Approaches to Vibrational Dynamics and Spectroscopy:is ease of explocation sacrified as rigor increases？
Chen Qu and Joel M.鲍曼
phys.化学。化学。物理。.，2019，21，3397-3413.DOI: 10.1039/C8CP04990D

Perspective
On the prediction of core level binding energies in molecules,表面和固体Carmen Sousa and Francesc Illas
phys.化学。化学。物理。.，2018，20，8403-8410年。doi:10.1039/c7cp08503f
paper
far ir and uv spectrum signals of controlled complexation and microhydration of the polyclicic around hydrocarbon acethydrophene
Alexander K.莱门斯，巴斯蒂安粥，阿曼达L.Steber,詹斯·安东尼，斯特凡·格里姆，Melanie Schnell和Anouk M.RIJS
phys.化学。化学。物理。.，2019，21，3414-3422。doi:10.1039/c8cp04480e
.
paper..
rovibrational quantum dynamics of the vinyl radium and its deuterated otopologues.
jan_mydke，CSABA F_BRI，J_Nos Sarka和Attila G.Császár
Phys.化学。化学。物理。.，2019，21，3453-3472。DOI: 10.1039/C8CP04672G
Paper
Theoretical insight into joint photodynamic action of a gold(I) complex and a BODIPY chromophore for singlet oxygen generation
Bruna C.De Simone,格洛丽亚·马佐尼，Wichien Sang-aroon,蒂齐亚娜·马里诺，Nino Russo and Emilia Sicilia
phys.化学。化学。物理。.，2019，21，3446-3452。DOI: 10.1039/C8CP04848G
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