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Screening performance of methane activation over atomically dispersed metal catalysts on defective boron nitride monolayers: A density functional theory study
Cao, Xiao-Ming, Zhou, Haijin, Zhao, Liyang, Chen, Xuning, Hu, Peijun
Published in Chinese chemical letters (01.06.2021)
Published in Chinese chemical letters (01.06.2021)
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Density functional theory study on the reaction mechanism of Ni+-catalysed cyclohexane dehydrogenation
Yuan, Yongning, Yuan, Nini, Guo, Tuo, Bai, Hongcun, Xia, Hongqiang, Ren, Yanjiao, Guo, Qingjie
Published in Structural chemistry (01.06.2022)
Published in Structural chemistry (01.06.2022)
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Removal of lead ions (Pb2+) from aqueous solution using chitosan/starch composite material: Experimental and density functional theory findings
Çelik, Muhammed Safa, Çaylak, Osman, Kütük, Nurşah, Yenidünya, Ali Fazıl, Çetinkaya, Serap, Maslov, Mikhail M., Kaya, Savaş
Published in Biomass conversion and biorefinery (01.01.2025)
Published in Biomass conversion and biorefinery (01.01.2025)
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Understanding the heterogeneous catalytic mechanisms of glycerol carbonate synthesis on oil palm ash surface: A density functional theory approach
Delesma, Cornelio, Okoye, Patrick, Castellanos-López, Moisés, Longoria, Adriana, Muñiz, Jesús
Published in Fuel (Guildford) (01.01.2022)
Published in Fuel (Guildford) (01.01.2022)
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Opening the Density Functional Theory Black Box: A Collection of Pedagogic Jupyter Notebooks
Hirschi, Jacob S., Bashirova, Dayana, Zuehlsdorff, Tim J.
Published in Journal of chemical education (14.11.2023)
Published in Journal of chemical education (14.11.2023)
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Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane
Huix-Rotllant, Miquel, Natarajan, Bhaarathi, Ipatov, Andrei, Muhavini Wawire, C, Deutsch, Thierry, Casida, Mark E
Published in Physical chemistry chemical physics : PCCP (01.01.2010)
Published in Physical chemistry chemical physics : PCCP (01.01.2010)
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Exploring the enhanced performance of Sb2S3/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach
El Hachimi, Abdel Ghafour, Guillén‐López, Alfredo, Jaramillo‐Quintero, Oscar A., Rincón, Marina E., Sevilla‐Camacho, Perla Yazmín, Muñiz, Jesús
Published in International journal of quantum chemistry (05.11.2021)
Published in International journal of quantum chemistry (05.11.2021)
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Density Functional Theory Descriptors for Ionic Liquids and the Charge-Transfer Interpretation of the Haven Ratio
Philippi, Frederik, Rauber, Daniel, Springborg, Michael, Hempelmann, Rolf
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (31.01.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (31.01.2019)
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Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings
Çetinkaya, Hüseyin Fatih, Cebeci, Meltem Sarıoğlu, Kaya, Savaş, Jalbani, Nida Shams, Maslov, Mikhail M., Marzouki, Riadh
Published in Journal of physical organic chemistry (01.12.2023)
Published in Journal of physical organic chemistry (01.12.2023)
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Catalytic activity for oxygen reduction reaction on platinum-based core-shell nanoparticles: all-electron density functional theory
Shin, Jungho, Choi, Jung-Hae, Cha, Pil-Ryung, Kim, Seong Keun, Kim, Inho, Lee, Seung-Cheol, Jeong, Doo Seok
Published in Nanoscale (01.01.2015)
Published in Nanoscale (01.01.2015)
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Addressing the Stereochemistry of Complex Organic Molecules by Density Functional Theory-NMR: Vannusal B in Retrospective
Saielli, Giacomo, Nicolaou, K. C, Ortiz, Adrian, Zhang, Hongjun, Bagno, Alessandro
Published in Journal of the American Chemical Society (20.04.2011)
Published in Journal of the American Chemical Society (20.04.2011)
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Fragment occupations in partition density functional theory
Tang, Rougang, Nafziger, Jonathan, Wasserman, Adam
Published in Physical chemistry chemical physics : PCCP (07.06.2012)
Published in Physical chemistry chemical physics : PCCP (07.06.2012)
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On the aqueous solvation of AsO(OH) 3 vs. As(OH) 3 . Born–Oppenheimer molecular dynamics density functional theory cluster studies
Ramírez-Solís, A., Amaro-Estrada, J. I., León-Pimentel, C. I., Hernández-Cobos, J., Garrido-Hoyos, S. E., Saint-Martin, H.
Published in Physical chemistry chemical physics : PCCP (2018)
Published in Physical chemistry chemical physics : PCCP (2018)
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Formulation of Temperature-Dependent Thermal Conductivity of NaF, β‑Na3AlF6, Na5Al3F14, and Molten Na3AlF6 Supported by Equilibrium Molecular Dynamics and Density Functional Theory
Gheribi, Aïmen E, Salanne, Mathieu, Chartrand, Patrice
Published in Journal of physical chemistry. C (13.10.2016)
Published in Journal of physical chemistry. C (13.10.2016)
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