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Origins of the hydrogen signal in atom probe tomography: case studies of alkali and noble metals
Yoo, Su-Hyun, Kim, Se-Ho, Woods, Eric, Gault, Baptiste, Todorova, Mira, Neugebauer, Jörg
Published in New journal of physics (01.01.2022)
Published in New journal of physics (01.01.2022)
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Journal Article
Partial Oxidation of Propylene Catalyzed by VO3 Clusters: A Density Functional Theory Study
Wang, Zhe-Chen, Xue, Wei, Ma, Yan-Ping, Ding, Xun-Lei, He, Sheng-Gui, Dong, Feng, Heinbuch, Scott, Rocca, Jorge J, Bernstein, Elliot R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.07.2008)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.07.2008)
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Journal Article
Multiphoton ionization of many-electron atoms and highly-charged ions in intense laser fields: a relativistic time-dependent density functional theory approach
Tumakov, Dmitry A., Telnov, Dmitry A., Maltsev, Ilia A., Plunien, Günter, Shabaev, Vladimir M.
Published in Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms (01.10.2017)
Published in Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms (01.10.2017)
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Journal Article
A density functional theory evaluation of hydrophobic solvation: Ne, Ar and Kr in a 50-water cluster – Implications for the hydrophobic effect
Kobko, Nadya, Marianski, Mateusz, Asensio, Amparo, Wieczorek, Robert, Dannenberg, J.J.
Published in Computational and theoretical chemistry (15.06.2012)
Published in Computational and theoretical chemistry (15.06.2012)
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Journal Article
Hydrogenation of CO2 to Methanol by Pt Nanoparticles Encapsulated in UiO-67: Deciphering the Role of the Metal–Organic Framework
Gutterød, Emil S, Lazzarini, Andrea, Fjermestad, Torstein, Kaur, Gurpreet, Manzoli, Maela, Bordiga, Silvia, Svelle, Stian, Lillerud, Karl P, Skúlason, Egill, Øien-Ødegaard, Sigurd, Nova, Ainara, Olsbye, Unni
Published in Journal of the American Chemical Society (15.01.2020)
Published in Journal of the American Chemical Society (15.01.2020)
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Journal Article
Molecular modelling of compounds used for corrosion inhibition studies: a review
Ebenso, Eno E, Verma, Chandrabhan, Olasunkanmi, Lukman O, Akpan, Ekemini D, Verma, Dakeshwar Kumar, Lgaz, Hassane, Guo, Lei, Kaya, Savas, Quraishi, M. A
Published in Physical chemistry chemical physics : PCCP (22.09.2021)
Published in Physical chemistry chemical physics : PCCP (22.09.2021)
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Journal Article
Inorganic Cage Motion Dominates Excited-State Dynamics in 2D-Layered Perovskites (C x H2 x +1NH3)2PbI4 (x = 4–9)
Mauck, Catherine M, France-Lanord, Arthur, Hernandez Oendra, Alexander C, Dahod, Nabeel S, Grossman, Jeffrey C, Tisdale, William A
Published in Journal of physical chemistry. C (01.11.2019)
Published in Journal of physical chemistry. C (01.11.2019)
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Journal Article
Reaction Mechanism of 1,3,5-Trinitro-s-triazine (RDX) Deciphered by Density Functional Theory
Swadley, Matthew J, Li, Tonglei
Published in Journal of chemical theory and computation (01.03.2007)
Published in Journal of chemical theory and computation (01.03.2007)
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Journal Article
Olivine‐Type MgMn0.5Zn0.5SiO4 Cathode for Mg‐Batteries: Experimental Studies and First Principles Calculations
Pérez‐Vicente, Carlos, Rubio, Saúl, Ruiz, Rafaela, Zuo, Wenhua, Liang, Ziteng, Yang, Yong, Ortiz, Gregorio F.
Published in Small (Weinheim an der Bergstrasse, Germany) (22.03.2023)
Published in Small (Weinheim an der Bergstrasse, Germany) (22.03.2023)
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Journal Article
[Cu32(PET)24H8Cl2](PPh4)2: A Copper Hydride Nanocluster with a Bisquare Antiprismatic Core
Lee, Sanghwa, Bootharaju, Megalamane S, Deng, Guocheng, Malola, Sami, Baek, Woonhyuk, Häkkinen, Hannu, Zheng, Nanfeng, Hyeon, Taeghwan
Published in Journal of the American Chemical Society (12.08.2020)
Published in Journal of the American Chemical Society (12.08.2020)
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Journal Article
Regulating the crystal structure of layered double hydroxide-derived Co-In catalysts for highly selective CO2 hydrogenation to methanol
Zhang, Heng, Mao, Donglei, Zhang, Jinxin, Wu, Dongfang
Published in Chemical engineering journal (Lausanne, Switzerland : 1996) (15.01.2023)
Published in Chemical engineering journal (Lausanne, Switzerland : 1996) (15.01.2023)
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Journal Article
Structural, electronic, and magnetic properties of FexCoyPdz (x + y + z ≤ 7) clusters: a density functional theory study
Varas, Alejandro, Aguilera-Granja, F., Rogan, José, Kiwi, Miguel
Published in Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology (01.08.2016)
Published in Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology (01.08.2016)
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Journal Article
Quasiperiodic potassium adlayer on decagonal Al–Ni–Co quasicrystal
Kumar Singh, Vipin, Krajčí, Marian, Bhakuni, Pramod, Canfield, P C, Roy Barman, Sudipta
Published in Journal of physics. Condensed matter (21.08.2025)
Published in Journal of physics. Condensed matter (21.08.2025)
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Journal Article
CNTs/ferrihydrite as a highly efficient heterogeneous Fenton catalyst for the degradation of bisphenol A: The important role of CNTs in accelerating Fe(III)/Fe(II) cycling
Zhu, Runliang, Zhu, Yanping, Xian, Haiyang, Yan, Lixia, Fu, Haoyang, Zhu, Gangqiang, Xi, Yunfei, Zhu, Jianxi, He, Hongping
Published in Applied catalysis. B, Environmental (05.08.2020)
Published in Applied catalysis. B, Environmental (05.08.2020)
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Journal Article
Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa2Cu3O6
Ning, Jinliang, Lane, Christopher, Barbiellini, Bernardo, Markiewicz, Robert S., Bansil, Arun, Ruzsinszky, Adrienn, Perdew, John P., Sun, Jianwei
Published in The Journal of chemical physics (14.02.2024)
Published in The Journal of chemical physics (14.02.2024)
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Journal Article
Non-chemisorbed gold–sulfur binding prevails in self-assembled monolayers
Inkpen, Michael S., Liu, Zhen–Fei, Li, Haixing, Campos, Luis M., Neaton, Jeffrey B., Venkataraman, Latha
Published in Nature chemistry (01.04.2019)
Published in Nature chemistry (01.04.2019)
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Journal Article
Adsorption Mechanism of Benzene Derivatives by Pagodaarenes
Xi, Ziqing, Yang, Zhenshan, Zhang, Xuecheng, He, Yuan, Wang, Wanting, He, Maoxia, Xie, Ju
Published in Chemphyschem (01.12.2023)
Published in Chemphyschem (01.12.2023)
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Journal Article