Search Results - "Ivanov, Maxim V."

From Static to Dynamic: Electron Density of HOMO at Biaryl Linkage Controls the Mechanism of Hole Delocalization by Ivanov, Maxim V, Wang, Denan, Rathore, Rajendra

“…In order to extend the physical length of hole delocalization in a molecular wire, chromophores of increasing size are often desired. However, the effect of…”
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Game of Frontier Orbitals: A View on the Rational Design of Novel Charge-Transfer Materials by Ivanov, Maxim V, Reid, Scott A, Rathore, Rajendra

“…Since the first application of frontier molecular orbitals (FMOs) to rationalize stereospecificity of pericyclic reactions, FMOs have remained at the forefront…”
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Nodal Arrangement of HOMO Controls the Turning On/Off the Electronic Coupling in Isomeric Polypyrene Wires by Ivanov, Maxim V, Thakur, Khushabu, Boddeda, Anitha, Wang, Denan, Rathore, Rajendra

“…The charge transfer along π-conjugated wires is largely governed by the interchromophoric electronic coupling that depends on the geometry (e.g.,…”
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Spreading Electron Density Thin: Increasing the Chromophore Size in Polyaromatic Wires Decreases Interchromophoric Electronic Coupling by Hossain, Mohammad M, Ivanov, Maxim V, Wang, Denan, Reid, Scott A, Rathore, Rajendra

“…The development of novel polychromophoric materials using extended polycyclic aromatic hydrocarbons as a single large chromophore holds promise for long-range…”
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Dihedral‐Angle‐Controlled Crossover from Static Hole Delocalization to Dynamic Hopping in Biaryl Cation Radicals by Talipov, Marat R., Navale, Tushar S., Hossain, Mohammad M., Shukla, Ruchi, Ivanov, Maxim V., Rathore, Rajendra

“…In cases of coherent charge‐transfer mechanism in biaryl compounds the rates follow a squared cosine trend with varying dihedral angle. Herein we demonstrate…”
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Electrostatic point charge fitting as an inverse problem: Revealing the underlying ill-conditioning by Ivanov, Maxim V, Talipov, Marat R, Timerghazin, Qadir K

“…Atom-centered point charge (PC) model of the molecular electrostatics-a major workhorse of the atomistic biomolecular simulations-is usually parameterized by…”
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Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons by Ivanov, Maxim V, Gulania, Sahil, Krylov, Anna I

“…Many applications in quantum information science (QIS) rely on the ability to laser-cool molecules. The scope of applications can be expanded if laser-coolable…”
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Mechanism-Based Inactivation of Cytochrome P450 Enzymes: Computational Insights by Mirzaei, M. Saeed, Ivanov, Maxim V, Taherpour, Avat Arman, Mirzaei, Saber

“…Mechanism-based inactivation (MBI) refers to the metabolic bioactivation of a xenobiotic by cytochrome P450s to a highly reactive intermediate which…”
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Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules by Ivanov, Maxim V, Bangerter, Felix H, Wójcik, Paweł, Krylov, Anna I

“…Ultracold organic chemistry enables studies of reaction dynamics and mechanisms in the quantum regime. Access to ultracold molecules hinges on the ability to…”
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Distribution of atmospheric gaseous elemental mercury (Hg(0)) from the Sea of Japan to the Arctic, and Hg(0) evasion fluxes in the Eastern Arctic Seas: Results from a joint Russian-Chinese cruise in fall 2018 by Kalinchuk, Viktor V., Lopatnikov, Evgeny A., Astakhov, Anatoliy S., Ivanov, Maxim V., Hu, Limin

“…The Eastern Arctic Seas and the north-western Pacific are among the most poorly investigated areas as far as Hg cycling in marine systems is concerned…”
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The organization model of socio-cultural practices of youth enrichment programs (as exemplified by a student ball) by Ivanov, Maxim V.

“…The article presents the results of the theoretical analysis of such phenomena as “socio-cultural practices”, “enrichment program”. The research determines…”
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Long-Range N–N Bonding by Rydberg Electrons by Ivanov, Maxim V, Krylov, Anna I, Zilberg, Shmuel

“…By using high-level ab initio methods, we examine the nature of bonding between Rydberg electrons hosted by two four-coordinate nitrogen centers embedded in a…”
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Unraveling the Coulombic Forces in Electronically Decoupled Bichromophoric Systems during Two Successive Electron Transfers by Ivanov, Maxim V., Wadumethrige, Shriya H., Wang, Denan, Rathore, Rajendra

“…Coulombic forces are vital in modulating the electron transfer dynamics in both synthetic and biological polychromophoric assemblies, yet quantitative studies…”
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Poly‑p‑hydroquinone Ethers: Isoenergetic Molecular Wires with Length-Invariant Oxidation Potentials and Cation Radical Excitation Energies by Ivanov, Maxim V, Chebny, Vincent J, Talipov, Marat R, Rathore, Rajendra

“…Typical poly-p-phenylene wires are characterized by strong interchromophoric electronic coupling with redox and optical properties being highly…”
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FHBC, a Hexa‐peri‐hexabenzocoronene–Fluorene Hybrid: A Platform for Highly Soluble, Easily Functionalizable HBCs with an Expanded Graphitic Core by Navale, Tushar S., Ivanov, Maxim V., Hossain, Mohammad M., Rathore, Rajendra

“…Materials based upon hexa‐peri‐hexabenzocoronenes (HBCs) show significant promise in a variety of photovoltaic applications. There remains the need, however,…”
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Through-Space or Through-Bond? The Important Role of Cofaciality in Orbital Reordering and Its Implications for Hole (De)stabilization in Polychromophoric Assemblies by Ivanov, Maxim V, Wadumethrige, Shriya H, Wang, Denan, Rathore, Rajendra

“…Developing predictive tools for the elucidation of redox and optical properties of polychromophoric assemblies is crucial for the rational design of efficient…”
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Inclusion of Asymptotic Dependence of Reorganization Energy in the Modified Marcus-Based Multistate Model Accurately Predicts Hole Distribution in Poly‑p‑phenylene Wires by Talipov, Marat R, Ivanov, Maxim V, Rathore, Rajendra

“…We recently developed an intuitive multistate parabolic model (MPM), based on the Marcus two-state model, to describe the redox and optical properties and…”
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Dihedral‐Angle‐Controlled Crossover from Static Hole Delocalization to Dynamic Hopping in Biaryl Cation Radicals by Talipov, Marat R, Navale, Tushar S, Hossain, Mohammad M, Shukla, Ruchi, Ivanov, Maxim V, Rathore, Rajendra

“…Abstract In cases of coherent charge‐transfer mechanism in biaryl compounds the rates follow a squared cosine trend with varying dihedral angle. Herein we…”
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When Substituents Do Not Matter: Frontier Orbitals Explain the Unusually High and Invariant Oxidation Potential in Alkoxy‑, Alkyl‑, and H‑Substituted Iptycenes by Ivanov, Maxim V, Wang, Denan, Wadumethridge, Shriya H, Rathore, Rajendra

“…Frontier molecular orbitals (FMOs) have played a critical role in predicting reactivity/selectivity of pericyclic reactions. Here we show that the structurally…”
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Genetic Algorithm Optimization of Point Charges in Force Field Development: Challenges and Insights by Ivanov, Maxim V, Talipov, Marat R, Timerghazin, Qadir K

“…Evolutionary methods, such as genetic algorithms (GAs), provide powerful tools for optimization of the force field parameters, especially in the case of…”
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