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Journal of Physical Chemistry A

IF2.8
Papers1058
Citations60459
Journal Papers 823
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Selective Bond Breaking of HOD by Nonresonant Infrared Pulse Trains and a Delayed Ultraviolet Pulse
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deleteJing, Wen-Quan; Sun, Zhao-Peng; Zhao, Song-Feng; Shu, Chuan-Cun
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Mechanistic Studies on the Reaction of HOClO2 with OH Radical on Aqueous Surfaces
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deleteXu, Fei; Zhong, Jie; Hadizadeh, Mohammad Hassan; Hu, Yongxia; Yin, Qi; Zhang, Weina; Tham, Yee Jun; An, Taicheng; Francisco, Joseph S.; Saiz-Lopez, Alfonso
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Exploring New Construction Schemes for Extended-Hierarchy Configuration-Interaction Wave Functions
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deleteLokhande, Rugwed A.; de Moura, Carlos E. V.; Gaikwad, Pratiksha B.; Miranda-Quintana, Ramon Alain
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The Cu L-edge XPS Spectrum of Copper Phthalocyanine: Quantitative Ab Initio Analysis Including Spin-Orbit Coupling and Lowdin Nonorthogonal Determinant Overlaps
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deleteBenbalagh, Rabah; Goldsztejn, Gildas; Carniato, Stephane
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Kinetics of the O2 Reactions with CH3OCO and CH2OCHO Formed from Methyl Formate
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deleteOnel, Lavinia; Shannon, Robin; Robertson, Niamh C. K.; Blitz, Mark A.; Stone, Daniel; Seakins, Paul W.
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The Importance of Contributions of Conformations to the Radiative Efficiency Value of a Compound Compared to the Lowest Energy Conformer using Quantum Chemistry
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deleteFarris, Stephen; Duarte, Alanna; Stever, Morgan; Gruszka, Evan; Hussen, Mohamed; Lesenfants, Matthieu A.; Passement, Steven; Liszka, Devon; Blowers, Paul
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Orbital Localization-Driven Disruption of Peripheral Bonding in Valence-Isoelectronic B12 - Clusters
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deleteGureev, Iaroslav E.; Popov, Ivan A.
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Forty Years of Response Function Theory
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deleteCoriani, Sonia; Christiansen, Ove; Koch, Henrik; Hattig, Christof; Pawlowski, Filip; Norman, Patrick
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Diabatic Potential Energy Surfaces for the CaH2 System and Dynamics Studies for the Ca(1S) + H2 Reaction
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deleteWang, Jiemin; Li, Wentao
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Aqueous OH Kinetics of Aliphatic Carboxylic Acids: New Data and Updated Structure-Activity Relationship
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deleteJain, Priyanka; Witkowski, Bartlomiej; Szlek, Jakub; Gierczak, Tomasz
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Excited-State Proton Transfer in [2,2′-Bipyridyl]-3,3′-diamine
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deleteSarma, Dipangkali; Ramesh, Sai G.
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Predicting Chromatographic Retention Times from Quantum-Chemical Solvation Free Energies: A Pilot Study of Oxysterols
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deleteJanesko, Benjamin G.; Li, Li
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Laboratory Characterization and Interstellar Search for a New Interstellar Candidate: 2,3-Butadienal
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deleteMargules, Laurent; Fried, Zachary T. P.; Motiyenko, Roman A.; McGuire, Brett A.; Sanz-Novo, Miguel; Rivilla, Victor M.; Jimenez-Serra, Izaskun; Guillemin, J. C.
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Designing Pancake-Bonded Heterodimers for Scanning Probe Microscopy
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deleteMatej, Adam; Kertesz, Miklos
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Electronic Descriptors Governing Binding Energies of Bidentate Aromatic Ligands with Metal Cations: Insights from DFT and Statistical Analysis
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deleteZhang, Dandan; Patel, Madhav; Alexopoulos, Konstantinos; Karamalidis, Athanasios K.
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Accuracy of Several Cubic Equations of State for Predicting Vapor Pressures Using Critical Properties from Experimental Constants, PR plus COSMOSAC-Based Constants, and Full PR plus COSMOSAC Calculations
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deletePinegar, David; Lin, Shiang-Tai; Liang, Hsin-Hao; Ginnis, Sylas; Blowers, Paul
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Hydrogen Transfer-Driven Photocatalysis in a Hydrogen-Bonded Melamine-Barbiturate Assembly
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deleteMoskalenko, Ivan V.; Shliakhova, Eleonora; Abdullaev, Artur; Skorb, Ekaterina V.
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Quantum Insights into IR Spectral Density of Hydrogen-Bonded Cyclic Dimers: RS-Ibuprofen and RS-Ketoprofen as Model Systems
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deleteAlshehab, Abdullah; Al Naim, Abdullah F.; Alsaif, Norah A. M.; Hachula, Barbara; Rekik, Najeh
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Ab Initio Chemical Kinetics for Self- and Cross-Reactions of anti- and syn-CH3CHOO Conformers
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deleteTrac, Hue-Phuong; Raghunath, Putikam; Lin, Ming-Chang
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High-Temperature Anharmonic Effect on Thermodynamic Properties of Methane Combustion-Related Species
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deleteChen, Siyu; Li, Juanqin; Zhu, Quan; Li, Zerong
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