Search Results - "Sami, Selim"

N-type organic thermoelectrics: demonstration of ZT > 0.3 by Liu, Jian, van der Zee, Bas, Alessandri, Riccardo, Sami, Selim, Dong, Jingjin, Nugraha, Mohamad I., Barker, Alex J., Rousseva, Sylvia, Qiu, Li, Qiu, Xinkai, Klasen, Nathalie, Chiechi, Ryan C., Baran, Derya, Caironi, Mario, Anthopoulos, Thomas D., Portale, Giuseppe, Havenith, Remco W. A., Marrink, Siewert J., Hummelen, Jan C., Koster, L. Jan Anton

“…The ‘phonon-glass electron-crystal’ concept has triggered most of the progress that has been achieved in inorganic thermoelectrics in the past two decades…”
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Amphipathic Side Chain of a Conjugated Polymer Optimizes Dopant Location toward Efficient N‐Type Organic Thermoelectrics by Liu, Jian, Ye, Gang, Potgieser, Hinderikus G. O., Koopmans, Marten, Sami, Selim, Nugraha, Mohamad Insan, Villalva, Diego Rosas, Sun, Hengda, Dong, Jingjin, Yang, Xuwen, Qiu, Xinkai, Yao, Chen, Portale, Giuseppe, Fabiano, Simone, Anthopoulos, Thomas D., Baran, Derya, Havenith, Remco W. A., Chiechi, Ryan C., Koster, L. Jan Anton

“…There is no molecular strategy for selectively increasing the Seebeck coefficient without reducing the electrical conductivity for organic thermoelectrics…”
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Resolving Donor–Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains by Alessandri, Riccardo, Sami, Selim, Barnoud, Jonathan, Vries, Alex H., Marrink, Siewert J., Havenith, Remco W. A.

“…Organic semiconductors consisting of molecules bearing polar side chains have been proposed as potential candidates to overcome the limitations of organic…”
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M-Chem: a modular software package for molecular simulation that spans scientific domains by Witek, Jagna, Heindel, Joseph P., Guan, Xingyi, Leven, Itai, Hao, Hongxia, Naullage, Pavithra, LaCour, Allen, Sami, Selim, Menger, M. F. S. J., Cofer-Shabica, D. Vale, Berquist, Eric, Faraji, Shirin, Epifanovsky, Evgeny, Head-Gordon, Teresa

“…We present a new software package called M-Chem that is designed from scratch in C++ and parallelised on shared-memory multi-core architectures to facilitate…”
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Capturing chemical reactions inside biomolecular condensates with reactive Martini simulations by Brasnett, Christopher, Kiani, Armin, Sami, Selim, Otto, Sijbren, Marrink, Siewert J.

“…Biomolecular condensates are phase separated systems that play an important role in the spatio-temporal organisation of cells. Their distinct physico-chemical…”
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Methane hydrate film growth kinetics by Freer, Erik M., Sami Selim, M., Dendy Sloan, E.

“…Kinetic parameters for methane hydrate formation were obtained from film growth measurements at the methane–water interface. Experimental data were collected…”
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La formation aux médiations thérapeutiques par le désart : une éthique psychanalytique by Sami, Selim, Vinot, Frédéric

“…Aims. – This article discusses the place and function of psychoana- lytic ethics in therapeutic mediation through art and in the training of therapists in the…”
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Advancements in Host-Based Interventions for Influenza Treatment by Yip, Tsz-Fung, Selim, Aisha Sami Mohammed, Lian, Ida, Lee, Suki Man-Yan

“…Influenza is a major acute respiratory infection that causes mortality and morbidity worldwide. Two classes of conventional antivirals, M2 ion channel blockers…”
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Reactive Martini: Chemical Reactions in Coarse-Grained Molecular Dynamics Simulations by Sami, Selim, Marrink, Siewert J.

“…Chemical reactions are ubiquitous in both materials and the biophysical sciences. While coarse-grained (CG) molecular dynamics simulations are often needed to…”
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Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water by Heindel, Joseph P., Sami, Selim, Head-Gordon, Teresa

“…We introduce a general framework for many-body force fields, the Completely Multipolar Model (CMM), that utilizes multipolar electrical moments modulated by…”
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Skin contact transfer of three fragrance residues from candles to human hands by Api, Anne Marie, Bredbenner, Amy, McGowen, Margaret, Niemiera, David, Parker, Lori, Renskers, Kevin, Selim, Sami, Sgaramella, Richard, Signorelli, Richard, Tedrow, Sebastian, Troy, William

“…The dermal hand transfer of three fragrance materials (cinnamic aldehyde, d-limonene and eugenol) from scented candles was determined in 10 subjects (i.e., 20…”
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Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond by Sami, Selim, LaCour, R. Allen, Heindel, Joseph P., Head-Gordon, Teresa

“…Water is often the testing ground for new, advanced force fields. While advanced functional forms for intermolecular interactions have been integral to the…”
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La formation aux médiations thérapeutiques par le désart : une éthique psychanalytique by Sami, Selim, Vinot, Frédéric

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Q‑Force: Quantum Mechanically Augmented Molecular Force Fields by Sami, Selim, Menger, Maximilian F.S.J, Faraji, Shirin, Broer, Ria, Havenith, Remco W. A

“…The quality of molecular dynamics simulations strongly depends on the accuracy of the underlying force fields (FFs) that determine all intra- and…”
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How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors: Molecular Origin and Frequency Dependence by Sami, Selim, Alessandri, Riccardo, Broer, Ria, Havenith, Remco W. A

“…Incorporating ethylene glycols (EGs) into organic semiconductors has become the prominent strategy to increase their dielectric constant. However, EG’s…”
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Strategies for Enhancing the Dielectric Constant of Organic Materials by Sami, Selim, Alessandri, Riccardo, W. Wijaya, Jeff B., Grünewald, Fabian, de Vries, Alex H., Marrink, Siewert J., Broer, Ria, Havenith, Remco W. A.

“…High dielectric constant organic semiconductors, often obtained by the use of ethylene glycol (EG) side chains, have gained attention in recent years in the…”
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Can the Dielectric Constant of Fullerene Derivatives Be Enhanced by Side-Chain Manipulation? A Predictive First-Principles Computational Study by Sami, Selim, Haase, Pi A.B, Alessandri, Riccardo, Broer, Ria, Havenith, Remco W.A

“…The low efficiency of organic photovoltaic (OPV) devices has often been attributed to the strong Coulombic interactions between the electron and hole, impeding…”
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Understanding the influence of hydrogen bonding and diisocyanate symmetry on the morphology and properties of segmented polyurethanes and polyureas: Computational and experimental study by Sami, Selim, Yildirim, Erol, Yurtsever, Mine, Yurtsever, Ersin, Yilgor, Emel, Yilgor, Iskender, Wilkes, Garth L.

“…Quantum mechanical calculations (QMC) and dissipative particle dynamics (DPD) simulations were utilized to understand the nature of the short and long-range…”
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Mechanistic Investigations into the Catalytic Levulinic Acid Hydrogenation, Insight in H/D Exchange Pathways, and a Synthetic Route to d8‑γ-Valerolactone by Yuan, Qingqing, van de Bovenkamp, Henk H, Zhang, Zhenlei, Piskun, Anna S, Sami, Selim, Havenith, Remco W.A, Heeres, Hero J, Deuss, Peter J

“…γ-Valerolactone (GVL) is readily accessible by catalytic hydrogenation of carbohydrate-derived levulinic acid (LA) and is an attractive biobased chemical with…”
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Mechanistic Investigations into the Catalytic Levulinic Acid Hydrogenation, Insight in H/D Exchange Pathways, and a Synthetic Route to d 8 -γ-Valerolactone by Yuan, Qingqing, van de Bovenkamp, Henk H., Zhang, Zhenlei, Piskun, Anna S., Sami, Selim, Havenith, Remco W.A., Heeres, Hero J., Deuss, Peter J.

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