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Results in Journal Physical Chemistry Chemical Physics: 43,266

(searched for: journal_id:(20984))
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Hong Chen, Zonghua Wang, Xianzhen Xu, Shida Gong, Yu Zhou
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00874a

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Seungeui Choi, Saravanan Parameswaran, Jun-Ho Choi
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00634g

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Hujun Shen, Zhenhua Wu, Chan Lu
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01238j

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Jun-Lin Shi, Shi-Qin Xiang, Dai-Jian Su, Rongxing He, Liu-Bin Zhao
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01645h

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Lars Mohrhusen, Jessica Kräuter, Katharina Al-Shamery
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01176f

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Sohaib Mohammed, Hassnain Asgar, Chris J. Benmore, Greeshma Gadikota
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00686j

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Anh Cong, Rafaela M. L. Pimenta, Jon Holy, Ahmed A Heikal
Physical Chemistry Chemical Physics; doi:10.1039/d0cp06635d

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Lars Mohrhusen, Katharina Al-Shamery
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01175h

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Yoel Kissin, Marco Ruberti, Přemysl Kolorenč, Vitali Averbukh
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00623a

Abstract:
Attosecond pump – attosecond probe spectroscopy is becoming possible due the development of sub-femtosecond free electron laser (FEL) pulses as well as intense high-order harmonic generation-based attosecond sources. Here we investigate theoretically whether these developments can provide access to direct time-resolved measurement of Auger decay through detection of the total yield of an ionic decay product, in analogy to the photodissociation product detection in femtochemistry. We show that the ion yield based measurement is generally possible and in the case of the inner-valence hole decay can be background-free. Extensive first principles calculations are used to optimise the probe photon energies for a variety of prototypical systems.
Christoph Wiedemann, David Fushman, Frank Bordusa
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01492g

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Guangyi Jia, Zhen Xian Huang, Yan Zhou, Huaiwen Wang, Yongliang Zhang, Xianglong Miao
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00963j

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Xaiza Aniban, Beppo Hartwig, Axel Wuttke, Ricardo A. Mata
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01225h

Abstract:
In the discussion of chirality recognition, steric considerations and strongly directed interactions such as hydrogen bonds are primarily discussed. However, given the sheer size of biomolecules, it is expected that dispersion forces could also play a determining role for aggregate formation and associated chirality recognition. With the example of diol molecules, we explore different factors in the formation of homo- and hetero-dimers as well as their relative stability. By comparing density functional results with the analysis of local correlation methods, we infer the impact of dispersion not only on the energies but also on the structures of such chiral aggregates. A local orbital based scheme is used to calculate wave function dispersion-free gradients and compare to uncorrected density functional structures.
Hiroki Matsubara, Taku Ohara
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00556a

Abstract:
Enhancement of polymer thermal conductivity by nanographene fillers and clarification of its molecular-scale mechanisms are of great concern in the development of advanced thermal management materials. In the present study, molecular dynamics simulation was employed to theoretically show that the in-plane aspect ratio of graphene filler can have a significant impact on the effective thermal conductivity of paraffin/graphene composite. Our simulation included multiple graphene fillers aggregated in a paraffin matrix. The effective thermal conductivity of paraffin/graphene composite, described as a second-rank tensor in the framework of equilibrium molecular dynamics simulation, was calculated for two types of graphene fillers with the same surface area but an in-plane aspect ratio of 1 and 10. The filler with the higher aspect ratio was found to exhibit much higher thermal conductivity enhancement than the one with the lower aspect ratio. This is because high in-plane aspect ratio strongly restricts the orientation of fillers when they aggregate and, consequently, form highly ordered agglomerates. Decomposing the effective thermal conductivity tensor into various molecular-scale contributions, thermal conductivity enhancement was identified as being due to the increased amount of heat transfer inside the graphene filler, particularly along the longer in-plane axis. The present result indicates a possibility of designing the heat conduction characteristics of nanocomposite by customizing filler shapes so as to control the aggregation structure of fillers.
Avishek Kumar, Nitin Kumar Singh, Deepshikha Ghosh, Mithun Radhakrishna
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00954k

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Lalrinkima, , T. C. Chibueze, , I. V. Malikov, L. Zadeng,
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00418b

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Xiaojuan Yu, Jeffrey Einkauf, Vyacheslav Bryantsev, Michael Cheshire, Benjamin Reinhart, Jochen Autschbach, Jonathan Burns
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01047f

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Tobias Koch, Jim-Martin Bachmann, Tobias Lettmann, Nikos Doltsinis
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00674f

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Yu Zhang, Guanjie Wu, Weihua Zhu, Zhihao Ji, Qingyuan Jin, Zongzhi Zhang
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01005k

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Sonia Romero-Téllez, Alejandro Cruz, Laura Masgrau, Àngels González-Lafont, José M Lluch
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01338f

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Elizabeth Anotonovna Karnaukh, Ksenia B Bravaya
Physical Chemistry Chemical Physics; doi:10.1039/d0cp06632j

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Xiaocheng Cui, Hao Liu, Ashfaq Ur Rehman, Haifeng Chen
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01385h

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Matthew Szydagis, Cecilia Levy, Yujia Huang, Alvine C Kamaha, Corwin Knight, Gregory R. C. Rischbieter, Peter W Wilson
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01083b

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Gayathri V, Santanu Bera, Edward Prabu Amaladass, T Geetha Kumary, Ramanathaswamy Pandian, Awadhesh Mani
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01262b

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Payam Kalhor, Khashayar Ghandi, Hamad Ashraf, Zhiwu Yu
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00573a

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Peng Gao, Jie Zhang, Hongbo Qiu, ShuaiFei Zhao
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00677k

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Bai Li, Zhi-Gang Shao, Yu-Tao Feng
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00788b

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Xiaoqi Sun, Guiya Qin, Pan-Pan Lin, Jin Wang, Jianxun Fan, Huiyuan Li, Ai-Min Ren, Jing-Fu Guo
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00178g

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Patrick Rodrigues Batista, Lucas C Ducati, Jochen Autschbach
Physical Chemistry Chemical Physics; doi:10.1039/d0cp05849a

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Physical Chemistry Chemical Physics, Volume 23, pp 11106-11106; doi:10.1039/d1cp90102h

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Physical Chemistry Chemical Physics, Volume 23, pp 11105-11105; doi:10.1039/d1cp90101j

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Physical Chemistry Chemical Physics, Volume 23, pp 10695-10705; doi:10.1039/d1cp90100a

Ying Li, Ming Wang, Yongqi Ding, Chongyang Zhao, Jia-Bi Ma
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01418h

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Physical Chemistry Chemical Physics, Volume 23, pp 10693-10694; doi:10.1039/d1cp90099d

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Natalia M. Porotnikova, Maxim I. Vlasov, Yuri Zhukov, Christian Kirschfeld, Anna Khodimchuk, Edhem Kh Kurumchin, Andrei S. Farlenkov, Anton Khrustov, Maxim V Ananyev
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00401h

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J Li, Q. P. Zhang, H Yuan, K. Y. Luo, Yutong Liu, Wenyu Hu, Ming Xu, Shuyan Xu
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00716e

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Steven Maley, Jesse Melville, Spencer Yu, Matthew Teynor, Ryan Carlsen, Cal Hargis, Reid Hamilton, Ben Grant, Daniel H Ess
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00612f

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Fei Zhang, Tao Jing, Shao Cai, Mingsen Deng, Dongmei Liang, Xiaosi Qi
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00050k

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Varisara Deerattrakul, Wisit Hirunpinyopas, Nuttapon Pisitpipathsin, Thanit Saisopa, , Chakrit Nualchimplee,
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00887k

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Johannes Kirschner, Anderson H. A. Gomes, Ricardo R. T. Marinho, Olle Björneholm, Hans Ågren, , Niklas Ottosson, Arnaldo Naves de Brito,
Physical Chemistry Chemical Physics; doi:10.1039/d0cp06387h

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Rui Wang, Mingjie Wen, Shuai Liu, Yousong Lu, Lily Makroni, Balaganesh M, TianLei Zhang, Zhiyin Wang, Zhuqing Wang
Physical Chemistry Chemical Physics; doi:10.1039/d0cp00028k

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Haoliang Huang, Abu Bakr Ahmed Amine Nassr, , Diego Gianolio, , ,
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00979f

Abstract:
Details of the surface structure of bimetallic catalysts, essential in heterogeneous and electro-catalysis, obtained by analysis of EXAFS data under different atmospheres.
Peng Lin, Yinggan Zhang, Xiaolin Tan, Rui Xiong, Baisheng Sa, Qilang Lin
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01575c

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Lorena Roldán-Martín, Francesca Peccati, Giuseppe Sciortino, Mariona Sodupe, Jean-Didier Maréchal
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01561c

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Ksenia V. Drozd, Alex N. Manin, Alexander P. Voronin, Denis Boycov, Churakov Andrei, German L. Perlovich
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00956g

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Physical Chemistry Chemical Physics; doi:10.1039/d1cp01088c

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Xin Wang, Sivasudhan Rathnachalam, Klaas Bijlsma, Wen Li, , Markus Kubin, Martin Timm, Bernd von Issendorff, , , et al.
Physical Chemistry Chemical Physics; doi:10.1039/d1cp01014j

Abstract:
We identify protonation sites and study the competition of statistical fragmentation with localized bond cleavage after site-selective nitrogen 1s core-excitation by mass spectrometric detection of gas-phase oligonucleotide cations.
Luis Enrique Aguilar Suarez, ,
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00298h

Abstract:
Singlet fission (SF), a multiexciton generation process, has been proposed as an alternative to enhance the performance of solar cells.
Alejandro de Jesus Herrera Carbajal, Ventura Rodríguez-Lugo, Juan Hernández Ávila, Ariadna Sanchez-Castillo
Physical Chemistry Chemical Physics; doi:10.1039/d1cp00519g

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