Physical chemistry chemical physics : PCCP

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Publications

volume 26, number 9, 2024

Bui Dinh Hoi, Le Thi Thu Phuong, Pham Viet Dung, Tran Cong Phong
Substrate-induced strain and exchange field effects on the electronic and thermal properties of monolayer β 12 -borophene. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Hyungyu Cho, Jong Wook Roh, Sanghyun Park, Seung Min Kang, Joontae Park, Sang-Il Kim
Comparison of influence of intercalation and substitution of Cu on electrical and thermoelectric transport properties of InSe alloys. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Loïse Attal, Florent Calvo, Cyril Falvo, Pascal Parneix
Coherent state switching using vibrational polaritons in an asymmetric double-well potential. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Hua-Jian Tan, Rutong Si, Xi-Bo Li, Zhen-Kun Tang, Xiao-Lin Wei, Nicola Seriani, Wen Jin Yin, Ralph Gebauer
How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH 3 . Physical chemistry chemical physics : PCCP 26 (9) (2024)
Tanay Debnath, Gerardo Andrés Cisneros
Investigation of the stability of D5SIC-DNAM-incorporated DNA duplex in Taq polymerase binary system: a systematic classical MD approach. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Li Li, Martin T Dove, Zhongsheng Wei, Anthony E Phillips, Dean S Keeble
Electronic origin of negative thermal expansion in samarium hexaboride revealed by X-ray diffraction and total scattering. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Waleed Azzam, Abdu Subaihi, Michael Rohwerder, Asif Bashir, Andreas Terfort, Michael Zharnikov
Odd-even effects in aryl-substituted alkanethiolate SAMs: nonsymmetrical attachment of aryl unit and its impact on the SAM structure. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Min Zhou, Yanqing Shen, LingLing Lv, Yu Zhang, Xianghui Meng, Xin Yang, Qirui He, Bing Zhang, Long Pang, Peng E, Zhongxiang Zhou
Lattice matching and halogen regulation for synergistically induced large Li and Na storage by halogenated MXene V 3 C 2 Cl 2 . Physical chemistry chemical physics : PCCP 26 (9) (2024)
Pan Ying, Yufei Gao, Zihe Li, Mengdong Ma, Chao Liu, Guodong Tang
Bottom-up design of carbon allotropes with tunable properties. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Yao Zhao, John Ewart McGrady
Thermodynamics of phase transitions in Zintl clusters from density functional theory: making and breaking of bonds in Ba 3 Ge 4 . Physical chemistry chemical physics : PCCP 26 (9) (2024)
Jianhua Fan, Xin Wang, Jing Ma, Xingman Liu, Xiao-Yong Lai, Hong-Qiang Xia, Ying-Tao Liu
Efficient photoreduction of carbon dioxide to ethanol using diatomic nitrogen-doped black phosphorus. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Jin Hu, Jun Ma, Zhengqian Jin, Wen Liu, Lulu Huang, Xuefeng Wang, Xiaopeng Xing
Reactivity of cationic silver clusters with O 2 : a probe of interplay between clusters' geometric and electronic structures. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Miguel Gallegos, Vicente Del Amo, José Manuel Guevara-Vela, Guillermo Moreno-Alcántar, Angel Martin Pendás
Radical revelations: the pnictogen effect in linear acetylenes. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Jiawei Shen, Jiaxin Zhang, Zirui Fu, Yan Pan, Xiaowan Li, Shuyi Wu, Yun Shan, Lizhe Liu
Dynamic repulsive interaction enables an asymmetric electron-phonon coupling for improving Raman scattering. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Zehong Yin, Jingeng Cao, Xiuyuan Li, Nan Li
Computational investigation of single and multiple boron atom doped WS 2 monolayers for superior electrocatalytic reduction of nitrogen. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Linguo Lu, Raven Gallenstein, Hongchao Ma, Yi Lin, Shiru Lin, Zhongfang Chen
Holey penta-hexagonal graphene: a promising anode material for Li-ion batteries. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Niko Heikkinen, Juha Lehtonen, Riikka L Puurunen
An atomic layer deposition diffusion-reaction model for porous media with different particle geometries. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Dušan Mészáros, Štefan Matejčík, Peter Papp
Formation of negative ions from cobalt tricarbonyl nitrosyl Co(CO) 3 NO clusters. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Fernando Aguilar-Galindo, V T T Nguyen, R Singh, Alicja Domaracka, B A Huber, Sergio Diaz-Tendero, Patrick Rousseau, Sylvain Maclot
Unexpected and delayed fragmentation dynamics of the organometallic ferrocene induced by ion-collision. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Daniël B Rap, Johanna G M Schrauwen, Britta Redlich, Sandra Brünken
Ionic fragmentation products of benzonitrile as important intermediates in the growth of polycyclic aromatic hydrocarbons. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Tao Yang, Xiaojun Liu, Jian Fang, Zhi Liu, Zheng Qiao, Ziqiang Zhu, Qianju Cheng, Yaoyao Zhang, Xiaolan Chen
Tuning d-orbitals to control spin-orbit coupling in terminated MXenes. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Tanay Debnath, Gerardo Andrés Cisneros
Investigation of dynamical flexibility of D5SIC-DNAM inside DNA duplex in aqueous solution: a systematic classical MD approach. Physical chemistry chemical physics : PCCP 26 (9) (2024)
José Israel Paez Ornelas, Noboru Takeuchi, Jonathan Guerrero Sanchez
Towards understanding the first half-ALD cycle of Ag growth: adsorption and dissociation of silver(I) acetamidinates on the Ag(110) surface. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Reshmi Thekke Parayil, B Bhagat, Santosh Kumar Gupta, Kalisadhan Mukherjee, Manoj Mohapatra
Oxygen vacancy-enriched Zn 2 SnO 4 for aliphatic alcohol sensing and enhanced selectivity towards n -butanol. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Alexandre M S Jorge, Gonçalo M C Silva, João Araújo Pereira Coutinho, Jorge Fernando Brandão Pereira
Unravelling the molecular interactions behind the formation of PEG/PPG aqueous two-phase systems. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Xiaofang Li, Xiaofei Wang, Zhimin Wu, Kai Zhang, Rui Li, Yuzhi Song, Jianzhong Fan, Chuan-Kui Wang, Lili Lin
Theoretical design and performance prediction of deep red/near-infrared thermally activated delayed fluorescence molecules with through space charge transfer. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Meina Yu, Xian He, Jing Qin, Yongchuan Hu, Qian Wang, Cheng Zou, Huiyun Wei, Xiao Wang, Yanzi Gao, Huai Yang
Impact of crosslinking agents with steric cyclic groups on the properties of polymer-dispersed liquid crystals. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Gang Wu, Xiaofei Fu, Lu Wang, Rui Wang, Binhui Li, Zhejun Pan
Modeling carbon dioxide and methane adsorption on illite and calcite: enhancing the simplified local density model through crystal structure modifications. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Wei-Hong Liu, Wei Zeng, Fu-Sheng Liu, Zheng-Tang Liu, Qi-Jun Liu
Probing into the theory of impact sensitivity: propelling the understanding of phonon-vibron coupling coefficients. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Dipak Prasad, Nilanjan Mitra
Stereomutations in silicate oligomerization: the role of steric hindrance and intramolecular hydrogen bonding. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Basil Raju Karimadom, Alina Sermiagin, Dan Meyerstein, Tomer Zidki, Amir Mizrahi, Ronen Bar-Ziv, Haya Kornweitz
Hydrogen adsorption on various transition metal (111) surfaces in water: a DFT forecast. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Sho Kimura, Takuma Hattori, Changqing Ye, Masaki Okada, Satoshi Kondo, Yui Sakurama, Akira Saito, Pawel Krukowski, Hideji Osuga, Yuji Kuwahara
STM/TERS observation of ( M )-type diphenyl[7]thiaheterohelicene on Ag(111). Physical chemistry chemical physics : PCCP 26 (9) (2024)
Daniel Hemmeter, Luciano Sanchez Merlinsky, Luis M Baraldo, Florian Maier, Federico Gabriel Davia, Hans-Peter Steinrück
Exploring the interfacial behavior of ruthenium complexes in ionic liquids: implications for supported ionic liquid phase catalysts. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Lina Ding, Yang Liu, Liang Wang, Yonggang Yang
Distinguishing the responsive mechanisms of fluorescent probes to hydrogen peroxide, proteins, and DNA/RNA. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Chang Su, Dan Wang, Wenchang Wang, Naotoshi Mitsuzaki, Rong Shao, Qi Xu, Zhidong Chen
Three-dimensional flower-like Ni-S/Co-MOF grown on Ni foam as a bifunctional electrocatalyst for efficient overall water splitting. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Goedele Roos, Jane S Murray
Probing intramolecular interactions using molecular electrostatic potentials: changing electron density contours to unveil both attractive and repulsive interactions. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Olivia S Moro, Vincent Ballenegger, Tom L Underwood, Nigel B Wilding
Sensitivity of solid phase stability to the interparticle potential range: studies of a new Lennard-Jones like model. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Gavin A McCarver, Taner Yildirim, Wei Zhou
Hetero-bimetallic paddlewheel complexes for enhanced CO 2 reduction selectivity in MOFs: a first principles study. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Zhao-Qin Chu, Ru-Yu Zhu, Jing Su
Dynamic dissolution of Cm 3+ ions incorporated at the calcite-water interface: an ab initio molecular dynamics simulation study. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Khadija Kouchi, Marwa Tayoury, Abdelwahed Chari, Loubna Hdidou, Zakaria Chchiyai, Khadija El Kamouny, Youssef Tamraoui, Bouchaib Manoun, Jones Alami, Mouad Dahbi
Carbon-coated Ni 0.5 Mg 0.5 Fe 1.7 Mn 0.3 O 4 nanoparticles as a novel anode material for high energy density lithium-ion batteries. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Ronaldo Rodrigues Pela, Ching-Lien Hsiao, Lars Hultman, Jens Birch, Gueorgui Kostov Gueorguiev
Electronic and optical properties of core-shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G 0 W 0 and BSE methods. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Ekaterina I Orlova, Yelizaveta A Morkhova, Anastasia V Egorova, Artyom A Kabanov, Egor D Baldin, Elena P Kharitonova, Nikolay V Lyskov, Vasiliy O Yapaskurt, Olga A Alekseeva, Valentina I Voronkova, Daniil V Korona
Extensive research of conductivity in the fluorite-like KLn 4 Mo 3 O 15 F (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Thomas A Niehaus, Emilien Prost, Vincent Loriot, Franck Lépine, Luc Bergé, Stefan Skupin
THz to far-infrared spectra of the known crystal polymorphs of phenylalanine. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Lei Zhang, Zizhong Liu, Ruisheng Zhao, Hua Zhao, Jian Wei
Theoretical study on the degradation mechanism of perfluoro-ethanesulfonic acid under subcritical hydrothermal alkaline conditions. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Sergey V Sviyazov, Simon V Babenko, Ivan V Skovpin, Larisa M Kovtunova, Nikita V Chukanov, Alexander Yu Stakheev, Dudari B Burueva, Igor V Koptyug
Manipulating stereoselectivity of parahydrogen addition to acetylene to unravel interconversion of ethylene nuclear spin isomers. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Asnafarsin K A, Anithaa V S, Abhayram Balakrishnan, Rahul Suresh, Norge Cruz Hernandez, Vijayakumar Subramaniam
Structural and electronic properties of Li-adsorbed single and bilayer porphyrin sheets as an electrode material for energy storage devices - a DFT analysis. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Pooja Chahal, Apoorv Kushwaha, Thogluva Janardhanan Dhilip Kumar
Quantum rotational dynamics of l -C 4 ( 3 Σ-g) by H 2 at low temperatures employing a machine learning augmented potential energy surface. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Danîela C Nobre, Estefanía Delgado-Pinar, Carla Cunha, J Sérgio Seixas de Melo
The role of the oxime group in the excited state deactivation processes of indirubin. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Huilin Li, Kai Zhao, Xiaoyan Liu, Shiping Zhan, Guo-Zheng Nie, Liang Peng
Efficient monodisperse upconversion composite prepared using high-density local field and its dual-mode temperature sensing. Physical chemistry chemical physics : PCCP 26 (9) (2024)
Wang Li, Miao Xie, Shi-Yong Zhang, Cheng-Hui Zeng, Zi-Yi Du, Chun-Ting He
A confinement-regulated (H 3 C-NH 3 ) + ion as a smallest dual-wheel rotator showing bisected rotation dynamics. Physical chemistry chemical physics : PCCP 26 (9) (2024)