Computational Material Design

Organization Name
Computational Material Design
 
Director
 
 
 


Results 1-17 of 17 (Search time: 0.003 seconds).

Issue DateTitleAuthor(s) 
127-Nov-2020Voltage hysteresis during lithiation/delithiation of graphite associated with meta-stable carbon stackingsMercer, Michael; Peng, Chao; Soares, Cindy; Hoster, Harry; Kramer, Denis 
25-Aug-2021UItra-low friction and edge-pinning effect in large-lattice-mismatch van der Waals heterostructuresLiao, Mengzhou; Nicolini, Paolo; Du, Luojun; Yuan, Jiahao; Wang, Shuopei; Yu, Hua; Tang, Jian; Cheng, Peng; Watanabe, Kenji; Taniguchi, Takashi; Gu, Lin; Claerbout, Victor E.P.; Silva, Andrea; Kramer, Denis ; Polcar, Tomas; Yang, Rong; Shi, Dongxia; Zhang, Guangyu
37-Dec-2021Pushing the boundaries of lithium battery research with atomistic modelling on dfferent scalesMorgan, Lucy; Mercer, Michael; Bhandari, Arihant; Peng, Chao; Islam, Mazharul M.; Yang, Hui; Holland, Julian Oliver; Coles, Samuel William; Sharpe, Ryan; Walsh, Aron; Morgan, Benjamin J.; Kramer, Denis ; Islam, Saiful M.; Hoster, Harry; Edge, Jacqueline Sophie; Skylaris, Chris-Kriton
49-Apr-2020Practical approach to large-scale electronic structure calculations in electrolyte solutions via continuum-embedded linear-scaling density functional theoryDziedzic, Jacek; Bhandari, Arihant; Anton, Lucian; Peng, Chao; Womack, James C.; Famili, Marjan; Kramer, Denis ; Skylaris, Chris-Kriton
525-Sep-2020Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice couplingAndrea Silva; Tomas Polcar; Kramer, Denis 
64-Jun-2021OpenImpala: OPEN source IMage based PArallisable Linear Algebra solverLe Houx, James; Kramer, Denis 
713-Dec-2021Multi-scale model predicting friction of crystalline materialsTorche, Paola C.; Silva, Andrea; Kramer, Denis ; Polcar, Tomas; Hovorka, Ondrej
820-Jul-2021Mechanism of Li nucleation at graphite anodes and mitigation strategiesPeng, Chao; Bhandari, Arihant; Dziedzic, Jacek; Owen, John R.; Skylaris, Chris-Kriton; Kramer, Denis 
92020Lithium intercalation edge effects and doping implications for graphite anodesPeng, Chao; Mercer, Michael P.; Skylaris, Chris-Kriton; Kramer, Denis 
107-Oct-2020Exploring the stability of twisted van der Waals heterostructuresSilva, Andrea; Claerbout, Victor Emile Phillippe; Polcar, Tomas; Kramer, Denis ; Nicolini, Paolo
112020Electronic structure calculations in electrolyte solutionsBhandari, Arihant; Anton, Lucian; Dziedzic, Jacek; Peng, Chao; Kramer, Denis ; Skylaris, Chris-Kriton
122020Electronic metal-support interactions in vacuum vs. electrolyteJackson, Collee; Russell, Andres E.; Levecque, Pieter; Kramer, Denis ; Smith, Graham
1312-Jul-2021Electrochemistry from first-principles in the grand canonical ensembleBhandari, Arihant; Peng, Chao; Dziedzic, Jacek; Anton, Lucian; Owen, John R.; Kramer, Denis ; Skylaris, Chris-Kriton
142020Effect of tomography resolution on calculation of microstructural properties for lithium ion porous electrodesLe Houx, James; Osenberg, Markus; Neumann, Matthias; Binder, Joachim R.; Schmidt, Volker; Manke, Ingo; Carraro, Thomas  ; Kramer, Denis 
152019Data science based mg corrosion engineeringWürger, Tim; Höche, Daniel  ; Feiler, Christian; Musil, Félix; Feldbauer, Gregor B. V.; Lamaka, Sviatlana V.; Zheludkevich, Mikhail L.; Meißner, Robert H.
164-Mar-2021Advances in prevention of thermal runaway in lithium-ion batteriesMcKerracher, Rachel; Guzman Guemez, Jorge; Wills, Richard; Kramer, Denis ; Sharkh, Suleiman
172020A quick and versatile one step metal–organic chemical deposition method for supported Pt and Pt-alloy catalystsJackson, Colleen; Smith, Graham T.; Mpofu, Nobuhle; Dawson, Jack M.S.; Khoza, Thulile; September, Caelin; Taylor, Susan M.; Inwood, David W.; Leach, Andrew; Kramer, Denis ; Russell, Andrea E.; Kucernak, Anthony R.; Levecque, Pieter

OrgUnit's Researchers publications
(Dept/Workgroup Publication)

Results 1-20 of 25 (Search time: 0.006 seconds).

Issue DateTitleAuthor(s) 
12020A quick and versatile one step metal–organic chemical deposition method for supported Pt and Pt-alloy catalystsJackson, Colleen; Smith, Graham T.; Mpofu, Nobuhle; Dawson, Jack M.S.; Khoza, Thulile; September, Caelin; Taylor, Susan M.; Inwood, David W.; Leach, Andrew; Kramer, Denis ; Russell, Andrea E.; Kucernak, Anthony R.; Levecque, Pieter
228-May-2021Ab initio molecular dynamics study of AlCl4- adsorption on PEDOT conducting polymer chainsCraig, Benjamin; Skylaris, Chris-Kriton; Ponce De Leon Albarran, Carlos; Kramer, Denis 
34-Mar-2021Advances in prevention of thermal runaway in lithium-ion batteriesMcKerracher, Rachel; Guzman Guemez, Jorge; Wills, Richard; Kramer, Denis ; Sharkh, Suleiman
430-Jul-2007Celtec-V: a polybenzimidazole-based membrane for the direct methanol fuel cellGubler, Lorenz; Kramer, Denis ; Belack, Jörg; Ünsal, Ömer; Schmidt, Thomas Justus; Scherer, Günther G.
52020Effect of tomography resolution on calculation of microstructural properties for lithium ion porous electrodesLe Houx, James; Osenberg, Markus; Neumann, Matthias; Binder, Joachim R.; Schmidt, Volker; Manke, Ingo; Carraro, Thomas  ; Kramer, Denis 
612-Jul-2021Electrochemistry from first-principles in the grand canonical ensembleBhandari, Arihant; Peng, Chao; Dziedzic, Jacek; Anton, Lucian; Owen, John R.; Kramer, Denis ; Skylaris, Chris-Kriton
72020Electronic metal-support interactions in vacuum vs. electrolyteJackson, Collee; Russell, Andres E.; Levecque, Pieter; Kramer, Denis ; Smith, Graham
82020Electronic structure calculations in electrolyte solutionsBhandari, Arihant; Anton, Lucian; Dziedzic, Jacek; Peng, Chao; Kramer, Denis ; Skylaris, Chris-Kriton
97-Oct-2020Exploring the stability of twisted van der Waals heterostructuresSilva, Andrea; Claerbout, Victor Emile Phillippe; Polcar, Tomas; Kramer, Denis ; Nicolini, Paolo
102020Lithium intercalation edge effects and doping implications for graphite anodesPeng, Chao; Mercer, Michael P.; Skylaris, Chris-Kriton; Kramer, Denis 
1120-Jun-2019Lithium titanate/pyrenecarboxylic acid decorated carbon nanotubes hybrid - Alginate gel supercapacitorOjha, Manoranjan; Le Houx, James; Mukkabla, Radha; Kramer, Denis ; Wills, Richard George Andrew; Deepa, Melepurath
1220-Jul-2021Mechanism of Li nucleation at graphite anodes and mitigation strategiesPeng, Chao; Bhandari, Arihant; Dziedzic, Jacek; Owen, John R.; Skylaris, Chris-Kriton; Kramer, Denis 
1313-Dec-2021Multi-scale model predicting friction of crystalline materialsTorche, Paola C.; Silva, Andrea; Kramer, Denis ; Polcar, Tomas; Hovorka, Ondrej
142019Non-equilibrium crystallization pathways of manganese oxides in aqueous solutionSun, Wenhao; Kitchaev, Daniil A.; Kramer, Denis ; Ceder, Gerbrand
154-Jun-2021OpenImpala: OPEN source IMage based PArallisable Linear Algebra solverLe Houx, James; Kramer, Denis 
1625-Sep-2020Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice couplingAndrea Silva; Tomas Polcar; Kramer, Denis 
1721-May-2020Physics based modelling of porous lithium ion battery electrodes - A reviewLe Houx, James Peter; Kramer, Denis 
189-Apr-2020Practical approach to large-scale electronic structure calculations in electrolyte solutions via continuum-embedded linear-scaling density functional theoryDziedzic, Jacek; Bhandari, Arihant; Anton, Lucian; Peng, Chao; Womack, James C.; Famili, Marjan; Kramer, Denis ; Skylaris, Chris-Kriton
197-Dec-2021Pushing the boundaries of lithium battery research with atomistic modelling on dfferent scalesMorgan, Lucy; Mercer, Michael; Bhandari, Arihant; Peng, Chao; Islam, Mazharul M.; Yang, Hui; Holland, Julian Oliver; Coles, Samuel William; Sharpe, Ryan; Walsh, Aron; Morgan, Benjamin J.; Kramer, Denis ; Islam, Saiful M.; Hoster, Harry; Edge, Jacqueline Sophie; Skylaris, Chris-Kriton
202019Resolving anomalies in the critical exponents of FePt using finite-size scaling in magnetic fieldsWaters, Jonathon Michael; Kramer, Denis ; Sluckin, T.J.; Hovorka, Ondrej