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Energy Transfer Mechanism and Quantitative Modeling of Rate from an Antenna to a Lanthanide Ion
Tanner, Peter A., Thor, Waygen, Zhang, Yonghong, Wong, Ka-Leung
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.10.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.10.2022)
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Sulfur Oxidation State and Substituents Influenced Multifunctional Organic Luminophores in BTP Core for OLEDs: A Computational Study on RTP, TADF Emitter and Sensitizer
Mahaan, Ramalingam, John Bosco, Aruljothy
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.12.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.12.2023)
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Intermolecular Bending States and Tunneling Splittings of Water Trimer from Rigorous 9D Quantum Calculations: I. Methodology, Energy Levels, and Low-Frequency Spectrum
Felker, Peter M., Simkó, Irén, Bačić, Zlatko
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.09.2024)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.09.2024)
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Imaging the Photochemistry of the Hydrogen-Bonded Heptazine–Water Complex with Femtosecond Time-Resolved Spectroscopy: A Computational Study
Pios, Sebastian V., Gelin, Maxim F., Domcke, Wolfgang, Chen, Lipeng
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.03.2025)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.03.2025)
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Theoretical Investigation of Isomerization and Dissociation Reactions in the CF3CH2Cl ⇄ CF2ClCH2F System
Regina, Anitta, Paranjothy, Manikandan
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.07.2025)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.07.2025)
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Two-Step ONIOM Method for the Accurate Estimation of Individual Hydrogen Bond Energy in Large Molecular Clusters
Ahirwar, Mini Bharati, Deshmukh, Milind M.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.02.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.02.2023)
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Accurate Structural Elucidation of Samoquasine A and an Unknown Homologue Using a Computation-Based Machine Learning Protocol
Wu, Anan, Chen, Qiwen, Feng, Jin, Ye, Jianliang, Xu, Xin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.06.2024)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.06.2024)
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New Approach To Understanding the Experimental 133Cs NMR Chemical Shift of Clay Minerals via Machine Learning and DFT-GIPAW Calculations
Ohkubo, Takahiro, Takei, Akihiro, Tachi, Yukio, Fukatsu, Yuta, Deguchi, Kenzo, Ohki, Shinobu, Shimizu, Tadashi
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.02.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.02.2023)
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High-Resolution Photoelectron Spectroscopy of NO3 – Vibrationally Excited Along Its ν3 Mode
Lau, Jascha A., DeWitt, Martin, Franke, Peter R., Stanton, John F., Neumark, Daniel M.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.02.2025)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.02.2025)
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Deciphering the Impact of Helium Tagging on Flexible Molecules: Probing Microsolvation Effects of Protonated Acetylene by Quantum Configurational Entropy
Beckmann, Richard, Topolnicki, Rafal, Marx, Dominik
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.03.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.03.2023)
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Simulation and Analysis of the Transient Absorption Spectrum of 4‑(N,N‑Dimethylamino)benzonitrile (DMABN) in Acetonitrile
Kochman, Michał Andrzej, Durbeej, Bo, Kubas, Adam
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.10.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.10.2021)
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Breaking and Formation of Intramolecular Hydrogen Bonds in Dihydroxybenzaldehydes through UV-Induced Conformational Changes in a Low-Temperature Matrix
Doddipatla, Srinivas, Ferreira, Gregory I., Gülseven Sıdır, Yadigar, Nunes, Cláudio M., Fausto, Rui
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.11.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.11.2022)
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Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner–Teller-like Effect for Endofullerenes
Hauser, Andreas W, Pototschnig, Johann V
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.03.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.03.2022)
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Interplay of Electronic and Geometric Structure Tunes Organic Biradical Character in Bimetallic Tetrathiafulvalene Tetrathiolate Complexes
Boyn, Jan-Niklas, McNamara, Lauren E., Anderson, John S., Mazziotti, David A.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.06.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.06.2022)
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Response of a Tethered Zn-Bis-Terpyridine Complex to an External Mechanical Force: A Computational Study of the Roles of the Tether and Solvent
Ghose, Shouryo, Duwez, Anne-Sophie, Fustin, Charles-André, Remacle, Françoise
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.04.2025)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.04.2025)
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Charge-Transfer-Induced Predissociation in Rydberg States of Molecular Cations: MgAr
Wehrli, Dominik, Génévriez, Matthieu, Knecht, Stefan, Reiher, Markus, Merkt, Frédéric
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.08.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.08.2021)
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Role of Overlap between the Discrete State and Pseudocontinuum States in Stabilization Calculations of Metastable States
Slimak, Stephen R, Jordan, Kenneth D, Falcetta, Michael F
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.05.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.05.2021)
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Investigating the Nonradiative Decay Pathway in the Excited State of Silepin Derivatives: A Study with Second-Order Multireference Perturbation Wavefunction Theory
Inai, Naoto, Yokogawa, Daisuke, Yanai, Takeshi
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.01.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.01.2021)
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