Search Results - "Kowalczyk, Tim"

Three-dimensional aromaticity in an antiaromatic cyclophane by Nozawa, Ryo, Kim, Jinseok, Oh, Juwon, Lamping, Anna, Wang, Yemei, Shimizu, Soji, Hisaki, Ichiro, Kowalczyk, Tim, Fliegl, Heike, Kim, Dongho, Shinokubo, Hiroshi

“…Understanding of interactions among molecules is essential to elucidate the binding of pharmaceuticals on receptors, the mechanism of protein folding and…”
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What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting? by Mavros, Michael G, Tsuchimochi, Takashi, Kowalczyk, Tim, McIsaac, Alexandra, Wang, Lee-Ping, Voorhis, Troy Van

“…Water splitting by artificial catalysts is a critical process in the production of hydrogen gas as an alternative fuel. In this paper, we examine the essential…”
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Stacked antiaromatic porphyrins by Nozawa, Ryo, Tanaka, Hiroko, Cha, Won-Young, Hong, Yongseok, Hisaki, Ichiro, Shimizu, Soji, Shin, Ji-Young, Kowalczyk, Tim, Irle, Stephan, Kim, Dongho, Shinokubo, Hiroshi

“…Aromaticity is a key concept in organic chemistry. Even though this concept has already been theoretically extrapolated to three dimensions, it usually still…”
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Two-Dimensional Tetrathiafulvalene Covalent Organic Frameworks: Towards Latticed Conductive Organic Salts by Jin, Shangbin, Sakurai, Tsuneaki, Kowalczyk, Tim, Dalapati, Sasanka, Xu, Fei, Wei, Hao, Chen, Xiong, Gao, Jia, Seki, Shu, Irle, Stephan, Jiang, Donglin

“…The construction of a new class of covalent TTF lattice by integrating TTF units into two‐dimensional covalent organic frameworks (2D COFs) is reported. We…”
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The diabatic picture of electron transfer, reaction barriers, and molecular dynamics by Van Voorhis, Troy, Kowalczyk, Tim, Kaduk, Benjamin, Wang, Lee-Ping, Cheng, Chiao-Lun, Wu, Qin

“…Diabatic states have a long history in chemistry, beginning with early valence bond pictures of molecular bonding and extending through the construction of…”
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Extension of Intramolecular Charge-Transfer State Lifetime by Encapsulation in Porous Frameworks by Garcia, Natalya A, Kowalczyk, Tim

“…Control over excited-state lifetimes and relaxation pathways in chromophoric materials is a major challenge in the optimization of photovoltaic energy…”
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Structure of Tm2 and Tm2C2 encapsulated in low-symmetry C82(Cs(6)) fullerene cage by single crystal X-ray diffraction by Sado, Yuki, Aoyagi, Shinobu, Izumi, Noriko, Kitaura, Ryo, Kowalczyk, Tim, Wang, Jian, Irle, Stephan, Nishibori, Eiji, Sugimoto, Kunihisa, Shinohara, Hisanori

“…•The molecular structures of Tm2@C82(Cs(6)) and Tm2C2@C82(Cs(6)) were determined.•The molecular orientations and Tm sites of the two metallofullerenes are…”
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Simulation of Solution Phase Electron Transfer in a Compact Donor–Acceptor Dyad by Kowalczyk, Tim, Wang, Lee-Ping, Van Voorhis, Troy

“…Charge separation (CS) and charge recombination (CR) rates in photosynthetic architectures are difficult to control, yet their ratio can make or break…”
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Biological and Methodological Variability in Retinal Nerve Fiber Layer OCT: The Framingham Heart Study by Almidani, Louay, Sabharwal, Jasdeep, Shahidzadeh, Anoush, Martinez, Ana Collazo, Ting, Shu Jie, Vaidya, Brinda, Jiang, Xuejuan, Kowalczyk, Tim, Beiser, Alexa, Sobrin, Lucia, Seshadri, Sudha, Ramulu, Pradeep, Kashani, Amir H.

“…To explore participant-level biological attributes and scan-level methodological attributes associated with retinal nerve fiber layer (RNFL) thickness…”
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Constrained Density Functional Theory by Kaduk, Benjamin, Kowalczyk, Tim, Van Voorhis, Troy

“…A primer on calculatoing the constrained density functional theory (CDFT) is presented. Due primarily to the implementation of analytical gradients, molecular…”
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Determinant Factors of Three-Dimensional Aromaticity in Antiaromatic Cyclophanes by Kawashima, Hiroyuki, Ukai, Shusaku, Nozawa, Ryo, Fukui, Norihito, Fitzsimmons, Garrett, Kowalczyk, Tim, Fliegl, Heike, Shinokubo, Hiroshi

“…Three-dimensional aromaticity arising from the close stacking of two antiaromatic π-conjugated macrocycles has recently received considerable attention. Here,…”
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Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach by Kowalczyk, Tim, Tsuchimochi, Takashi, Chen, Po-Ta, Top, Laken, Van Voorhis, Troy

“…Restricted open-shell Kohn-Sham (ROKS) theory provides a powerful computational tool for calculating singlet excited state energies and dynamics. However, the…”
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Hybridization of a Flexible Cyclooctatetraene Core and Rigid Aceneimide Wings for Multiluminescent Flapping π Systems by Yuan, Chunxue, Saito, Shohei, Camacho, Cristopher, Kowalczyk, Tim, Irle, Stephan, Yamaguchi, Shigehiro

“…The hybridization of flexible and rigid π‐conjugated frameworks is a potent concept for producing new functional materials. In this article, a series of…”
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Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding by Kowalczyk, Tim, Le, Khoa, Irle, Stephan

“…We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within…”
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Fluorescence Quenching by Photoinduced Electron Transfer in the Zn2+ Sensor Zinpyr-1: A Computational Investigation by Kowalczyk, Tim, Lin, Ziliang, Voorhis, Troy Van

“…We report a detailed study of luminescence switching in the fluorescent zinc sensor Zinpyr-1 by density functional methods. A two-pronged approach employing…”
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Sequential Deoxygenation of CO 2 and NO 2 – via Redox-Control of a Pyridinediimine Ligand with a Hemilabile Phosphine by Lewine, Hanalei R., Teigen, Allison G., Trausch, April M., Lindblom, Kaitlyn M., Seda, Takele, Reinheimer, Eric W., Kowalczyk, Tim, Gilbertson, John D.

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How Parallel Are Excited State Potential Energy Surfaces from Time-Independent and Time-Dependent DFT? A BODIPY Dye Case Study by Komoto, Keenan T, Kowalczyk, Tim

“…To support the development and characterization of chromophores with targeted photophysical properties, excited-state electronic structure calculations should…”
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Sequential Deoxygenation of CO2 and NO2 – via Redox-Control of a Pyridinediimine Ligand with a Hemilabile Phosphine by Lewine, Hanalei R., Teigen, Allison G., Trausch, April M., Lindblom, Kaitlyn M., Seda, Takele, Reinheimer, Eric W., Kowalczyk, Tim, Gilbertson, John D.

“…The deoxygenation of environmental pollutants CO2 and NO2 – to form value-added products is reported. CO2 reduction with subsequent CO release and NO2 –…”
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Building Blocks and COFs Formed in Concert—Three‐Component Synthesis of Pyrene‐Fused Azaacene Covalent Organic Framework in the Bulk and as Films by Frey, Laura, Oliveira, Orlando, Sharma, Ashish, Guntermann, Roman, Fernandes, Soraia P. S., Cid‐Seara, Krystal M., Abbay, Hosanna, Thornes, Henry, Rocha, João, Döblinger, Markus, Kowalczyk, Tim, Rao, Akshay, Salonen, Laura M., Medina, Dana D.

“…A three‐component synthesis methodology is described for the formation of covalent organic frameworks (COFs) containing extended aromatics. Notably, this…”
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Chemoselective Carbonyl Allylations with Alkoxyallylsiletanes by Spaltenstein, Paul, Cummins, Elizabeth J, Yokuda, Kelly-Marie, Kowalczyk, Tim, Clark, Timothy B, O’Neil, Gregory W

“…Alkoxyallylsiletanes are capable of highly chemo- and diastereoselective carbonyl allylsilylations. Reactive substrates include salicylaldehydes and glyoxylic…”
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