Search Results - "Tetsassi Feugmo, Conrard Giresse"

Structural Investigation of DHICA Eumelanin Using Density Functional Theory and Classical Molecular Dynamics Simulations by Soltani, Sepideh, Sowlati-Hashjin, Shahin, Tetsassi Feugmo, Conrard Giresse, Karttunen, Mikko

“…Eumelanin is an important pigment, for example, in skin, hair, eyes, and the inner ear. It is a highly heterogeneous polymer with…”
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Analyzing the Vibrational Signatures of Thiophenol Adsorbed on Small Gold Clusters by DFT Calculations by Tetsassi Feugmo, Conrard Giresse, Liégeois, Vincent

“…Using density functional theory, we calculate the IR and Raman signatures of the thiophenol (TP) molecule adsorbed on gold clusters by mimicking the different…”
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Machine-Learning-Driven High-Entropy Alloy Catalyst Discovery to Circumvent the Scaling Relation for CO2 Reduction Reaction by Chen, Zhi Wen, Gariepy, Zachary, Chen, Lixin, Yao, Xue, Anand, Abu, Liu, Szu-Jia, Tetsassi Feugmo, Conrard Giresse, Tamblyn, Isaac, Singh, Chandra Veer

“…To achieve an equitable energy transition toward net-zero 2050 goals, the electrochemical reduction of CO2 (CO2RR) to chemical feedstocks through utilizing…”
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Theoretical Investigation of Vibrational Sum-Frequency Generation Signatures of Functionalized HSi(111) by Tetsassi Feugmo, Conrard Giresse, Liégeois, Vincent, Champagne, Benoît

“…Developments toward a general approach for simulating and interpreting the sum-frequency generation signatures of functionalized surfaces are reported. This…”
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Automatic graph representation algorithm for heterogeneous catalysis by Gariepy, Zachary, Chen, ZhiWen, Tamblyn, Isaac, Singh, Chandra Veer, Tetsassi Feugmo, Conrard Giresse

“…One of the most appealing aspects of machine learning for material design is its high throughput exploration of chemical spaces, but to reach the ceiling of…”
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Experimental and Computational Observations of Immunogenic Cobalt Porphyrin Lipid Bilayers: Nanodomain-Enhanced Antigen Association by Federizon, Jasmin, Feugmo, Conrard Giresse Tetsassi, Huang, Wei-Chiao, He, Xuedan, Miura, Kazutoyo, Razi, Aida, Ortega, Joaquin, Karttunen, Mikko, Lovell, Jonathan F

“…Cobalt porphyrin phospholipid (CoPoP) can incorporate within bilayers to enable non-covalent surface-display of antigens on liposomes by mixing with proteins…”
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Towards modelling the vibrational signatures of functionalized surfaces: carboxylic acids on H-Si(111) surfaces by Feugmo, Conrard Giresse Tetsassi, Champagne, Benoît, Caudano, Yves, Cecchet, Francesca, Chabal, Yves J, Liégeois, Vincent

“…In this work, we investigate the adsorption process of two carboxylic acids (stearic and undecylenic) on a H-Si(111) surface via the calculation of structural…”
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Neural evolution structure generation: High Entropy Alloys by Feugmo, Conrard Giresse Tetsassi, Ryczko, Kevin, Anand, Abu, Singh, Chandra Veer, Tamblyn, Isaac

“…We propose a method of neural evolution structures (NESs) combining artificial neural networks (ANNs) and evolutionary algorithms (EAs) to generate High…”
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Free Energy and Stacking of Eumelanin Nanoaggregates by Soltani, Sepideh, Sowlati-Hashjin, Shahin, Tetsassi Feugmo, Conrard Giresse, Karttunen, Mikko

“…Eumelanin, a member of the melanin family, is a black-brown insoluble pigment. It possesses a broad range of properties such as antioxidation, free radical…”
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Accurately predicting molecular spectra with deep learning by Tetsassi Feugmo, Conrard Giresse

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Machine-Learning-Driven High-Entropy Alloy Catalyst Discovery to Circumvent the Scaling Relation for CO 2 Reduction Reaction by Chen, Zhi Wen, Gariepy, Zachary, Chen, Lixin, Yao, Xue, Anand, Abu, Liu, Szu-Jia, Tetsassi Feugmo, Conrard Giresse, Tamblyn, Isaac, Singh, Chandra Veer

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Automatic graph representation algorithm for heterogeneous catalysis by Gariepy, Zachary, Chen, ZhiWen, Tamblyn, Isaac, Singh, Chandra Veer, Feugmo, Conrard Giresse Tetsassi

“…One of the most appealing aspects of machine learning for material design is its high throughput exploration of chemical spaces, but to reach the ceiling of…”
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