Oxyphor 2P: A High-Performance Probe for Deep-Tissue Longitudinal Oxygen Imaging von Esipova, Tatiana V., Barrett, Matthew J.P., Erlebach, Eva, Masunov, Artëm E., Weber, Bruno, Vinogradov, Sergei A.

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Covalent Organic Frameworks in Computational Design of Second-Harmonic Generation Materials: Role of Tetrel Atoms and Their Interactions von Yushina, Irina D., Masunov, Artëm E., Bartashevich, Ekaterina V.

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Comparison of TD-DFT Methods for the Calculation of Two-Photon Absorption Spectra of Oligophenylvinylenes von Nayyar, Iffat H, Masunov, Artëm E, Tretiak, Sergei

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Shock Tube/Laser Absorption and Kinetic Modeling Study of Triethyl Phosphate Combustion von Neupane, Sneha, Barnes, Frank, Barak, Samuel, Ninnemann, Erik, Loparo, Zachary, Masunov, Artëm E, Vasu, Subith S

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Electronic Hyperpolarizabilities for Donor−Acceptor Molecules with Long Conjugated Bridges: Calculations versus Experiment von Suponitsky, Kyrill Yu, Liao, Yi, Masunov, Artëm E

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Chemical Reaction CO+OH• → CO2+H• Autocatalyzed by Carbon Dioxide: Quantum Chemical Study of the Potential Energy Surfaces von Masunov, Artëm E., Wait, Elizabeth, Vasu, Subith S.

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Pseudocyclic Form of 4‑Hydroxypyrrolidine-2-carboxanilide Podands with Trioxyethylene Chain: Modeling, Conformational Search, and NMR Analysis von Borodina, Olga, Ovchinnikova, Irina, Makarov, Gennady, Yeltsov, Oleg, Titova, Yulia, Fedorova, Olga, Masunov, Artëm E, Bartashevich, Ekaterina

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Theoretical Calculation of Reaction Rates and Combustion Kinetic Modeling Study of Triethyl Phosphate (TEP) von Neupane, Sneha, Rahman, Ramees K, Masunov, Artëm E, Vasu, Subith S

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Unexpected polarization properties of sub-nanosized magnesium clusters von Ignatov, Stanislav K, Masunov, Artëm E

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Two-Photon Absorbing Phosphorescent Metalloporphyrins: Effects of π‑Extension and Peripheral Substitution von Esipova, Tatiana V, Rivera-Jacquez, Héctor J, Weber, Bruno, Masunov, Artëm E, Vinogradov, Sergei A

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Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability von Suponitsky, Kyrill Yu, Tafur, Sergio, Masunov, Artëm E

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Quantitative Comparison of Structural and Mechanical Properties of 6‑Chloro-2,4-dinitroaniline Polymorphs von Matveychuk, Yury V., Yurchenko, Artem S., Masunov, Artëm E., Bartashevich, Ekaterina V.

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Three-Photon Spectroscopy of Porphyrins von Ravotto, Luca, Meloni, Stephen L, Esipova, Tatiana V, Masunov, Artëm E, Anna, Jessica M, Vinogradov, Sergei A

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How Many Isomers Do Metallic Clusters Have? Case of Magnesium Clusters of up to 55 Atoms von Ignatov, Stanislav K, Belyaev, Sergey N, Panteleev, Sergey V, Masunov, Artëm E

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Symmetry-Breaking in Cationic Polymethine Dyes: Part 2. Shape of Electronic Absorption Bands Explained by the Thermal Fluctuations of the Solvent Reaction Field von Masunov, Artëm E, Anderson, Dane, Freidzon, Alexandra Ya, Bagaturyants, Alexander A

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Supramolecular step in design of nonlinear optical materials: Effect of π … π stacking aggregation on hyperpolarizability von Suponitsky, Kyrill Yu, Masunov, Artëm E.

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High temperature shock tube experiments and kinetic modeling study of diisopropyl ketone ignition and pyrolysis von Barari, Ghazal, Pryor, Owen, Koroglu, Batikan, Sarathy, S. Mani, Masunov, Artëm E., Vasu, Subith S.

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Quantum Chemical Study of CH3 + O2 Combustion Reaction System: Catalytic Effects of Additional CO2 Molecule von Masunov, Artëm E, Wait, Elizabeth, Vasu, Subith S

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Global Structure Optimization of Pt Clusters Based on the Modified Empirical Potentials, Calibrated using Density Functional Theory von Ignatov, Stanislav K, Razuvaev, Alexey G, Loginova, Anastasiia S, Masunov, Artëm E

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Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. Part 5: Computational Study of Ethane Dissociation and Recombination Reactions C2H6 ⇌ CH3 + CH3 von Wang, Chun-Hung, Panteleev, Sergey V, Masunov, Artëm E, Allison, Timothy C, Chang, Sungho, Lim, Chansun, Jin, Yuin, Vasu, Subith S

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