The journal of physical chemistry. A

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Publications

volume 127, number 8, 2023

Takayuki Umakoshi, Takumi Urakami, Haruki Kidoguchi, Keishi Yang, Prabhat Verma, Hirofumi Sato, Masahiro Higashi, Ikuko Tsukamoto
Raman Spectroscopic and DFT Study of COA-Cl and Its Analogues. The journal of physical chemistry. A 127 (8) (2023)
Xiaoyu He, Mengdi Li, Bo Shu, Ravi Fernandes, Kai Moshammer
Exploring the Effect of Different Reactivity Promoters on the Oxidation of Ammonia in a Jet-Stirred Reactor. The journal of physical chemistry. A 127 (8) (2023)
Nan He, Meng Huang, Francesco A Evangelista
CO Inversion on a NaCl(100) Surface: A Multireference Quantum Embedding Study. The journal of physical chemistry. A 127 (8) (2023)
Dennis R Dombrowski, Timo Schulz, Martin Kleinschmidt, Christel M Marian
R2022: A DFT/MRCI Ansatz with Improved Performance for Double Excitations. The journal of physical chemistry. A 127 (8) (2023)
Guotao Sun, Hua Fang
Computational Insights into Sensing Mechanism for Al 3+ in a New Acylhydrazone Fluorescent Probe Based on Excited-State Intramolecular Proton Transfer (ESIPT) and Twisted Intramolecular Charge Transfer (TICT). The journal of physical chemistry. A 127 (8) (2023)
Takayoshi Tonami, Hajime Miyamoto, Masayoshi Nakano, Ryohei Kishi, Yasutaka Kitagawa
Theoretical Study on Thermal Structural Fluctuation Effects of Intermolecular Configurations on Singlet Fission in Pentacene Crystal Models. The journal of physical chemistry. A 127 (8) (2023)
Hao-Ting Guo, Yan Tang, Sheng-Han Liu, Yang Ma, Shen Fang, Henry J Curran, Chong-Wen Zhou
Kinetic Properties Study of H Atom Abstraction by CH 3 Ȯ 2 Radicals from Fuel Molecules with Different Functional Groups. The journal of physical chemistry. A 127 (8) (2023)
Xiaolin Liu, Dugan Hayes, Lin X Chen, Xiaosong Li
Bridge-Mediated Metal-to-Metal Electron and Hole Transfer in a Supermolecular Dinuclear Complex: A Computational Study Using Quantum Electron-Nuclear Dynamics. The journal of physical chemistry. A 127 (8) (2023)
Hao-Ting Guo, Yan Tang, Sheng-Han Liu, Yang Ma, Shen Fang, Henry J Curran, Chong-Wen Zhou
Kinetic Properties Study of H Atom Abstraction by CH 3 Ȯ 2 Radicals from Fuel Molecules with Different Functional Groups. The journal of physical chemistry. A 127 (8) (2023)
Aderonke S Folorunso, François Mauger, Kyle A Hamer, Denawakage D Jayasinghe, Imam S Wahyutama, Justin R Ragains, Robert R Jones, Louis F DiMauro, Mette B Gaarde, Kenneth J Schafer, Kenneth Lopata
Attochemistry Regulation of Charge Migration. The journal of physical chemistry. A 127 (8) (2023)
Nan He, Meng Huang, Francesco A Evangelista
CO Inversion on a NaCl(100) Surface: A Multireference Quantum Embedding Study. The journal of physical chemistry. A 127 (8) (2023)
Nan He, Meng Huang, Francesco A Evangelista
CO Inversion on a NaCl(100) Surface: A Multireference Quantum Embedding Study. The journal of physical chemistry. A 127 (8) (2023)
Pierre-Olivier Roy, Etienne Cuierrier, Matthias Ernzerhof
Generating Exchange-Correlation Functionals with a Simplified, Self-Consistent Correlation Factor Model. The journal of physical chemistry. A 127 (8) (2023)
Iván Eliezer Romero-Ramírez, Alejandro Ramirez-Solis, Humberto Saint-Martin
Entropic Effects on the Aqueous Microsolvation of Protonated Glycine and Protonated β-Alanine. Hybrid Density Functional Theory Born-Oppenheimer Molecular Dynamics Studies. The journal of physical chemistry. A 127 (8) (2023)
Jorge L Galvez Vallejo, Garrett M Tow, Edward J Maginn, Buu Q Pham, Dipayan Datta, Mark S Gordon
Quantum Chemical Modeling of Propellant Degradation. The journal of physical chemistry. A 127 (8) (2023)
Dababrata Paul, Bing-Jian Sun, Chao He, Zhenghai Yang, Shane J Goettl, Tao Yang, Bo-Yu Zhang, Agnes H H Chang, Ralf I Kaiser
Competing Si 2 CH 4 -H 2 and SiCH 2 -SiH 4 Channels in the Bimolecular Reaction of Ground-State Atomic Carbon (C( 3 P j )) with Disilane (Si 2 H 6 , X 1 A 1g ) under Single Collision Conditions. The journal of physical chemistry. A 127 (8) (2023)
Emilio Méndez, Pablo E Videla, Daniel Laria
Collective Proton Transfers in Cyclic Water-Ammonia Tetramers: A Path Integral Machine-Learning Study. The journal of physical chemistry. A 127 (8) (2023)
Takayuki Umakoshi, Takumi Urakami, Haruki Kidoguchi, Keishi Yang, Prabhat Verma, Hirofumi Sato, Masahiro Higashi, Ikuko Tsukamoto
Raman Spectroscopic and DFT Study of COA-Cl and Its Analogues. The journal of physical chemistry. A 127 (8) (2023)
Shengming Ma, Shisheng Zheng, Wentao Zhang, Dong Chen, Feng Pan
Algebraic Graph-Based Machine Learning Model for Li-Cluster Prediction. The journal of physical chemistry. A 127 (8) (2023)
Bernhard Ramsauer, Grant J Simpson, Johannes J Cartus, Andreas Jeindl, Victor García-López, James M Tour, Leonhard Grill, Oliver T Hofmann
Autonomous Single-Molecule Manipulation Based on Reinforcement Learning. The journal of physical chemistry. A 127 (8) (2023)
Bernhard Ramsauer, Grant J Simpson, Johannes J Cartus, Andreas Jeindl, Victor García-López, James M Tour, Leonhard Grill, Oliver T Hofmann
Autonomous Single-Molecule Manipulation Based on Reinforcement Learning. The journal of physical chemistry. A 127 (8) (2023)
Aderonke S Folorunso, François Mauger, Kyle A Hamer, Denawakage D Jayasinghe, Imam S Wahyutama, Justin R Ragains, Robert R Jones, Louis F DiMauro, Mette B Gaarde, Kenneth J Schafer, Kenneth Lopata
Attochemistry Regulation of Charge Migration. The journal of physical chemistry. A 127 (8) (2023)
Aderonke S Folorunso, François Mauger, Kyle A Hamer, Denawakage D Jayasinghe, Imam S Wahyutama, Justin R Ragains, Robert R Jones, Louis F DiMauro, Mette B Gaarde, Kenneth J Schafer, Kenneth Lopata
Attochemistry Regulation of Charge Migration. The journal of physical chemistry. A 127 (8) (2023)
Xindong Wang, Guanzhi Li, Xiao-Guang Zhang
Solving Anderson Impurity Model by the Effective Hamiltonian Theory. The journal of physical chemistry. A 127 (8) (2023)
Yaniss Nyffenegger-Péré, Marion Carrier, Simon Eibner, Mouna El Hafi, Manel Nasfi, Abderrahim Sahim
A Monte Carlo-Based Strategy to Assess Complex Kinetics: Application of the Null-Reaction Method to DAEM. The journal of physical chemistry. A 127 (8) (2023)
Hao-Ting Guo, Yan Tang, Sheng-Han Liu, Yang Ma, Shen Fang, Henry J Curran, Chong-Wen Zhou
Kinetic Properties Study of H Atom Abstraction by CH 3 Ȯ 2 Radicals from Fuel Molecules with Different Functional Groups. The journal of physical chemistry. A 127 (8) (2023)
Brendan C Sweeny, Bryan A Long, Dominique Maffucci, Junxiang Zuo, Hua Guo, Albert A Viggiano, Shaun G Ard, Nicholas S Shuman
Activation of Methane by Zr + : A Deep-Dive into the Potential Surface via Pressure- and Temperature-Dependent Kinetics with Statistical Modeling. The journal of physical chemistry. A 127 (8) (2023)
Carles Martí, Hope A Michelsen, Habib N Najm, Judit Zádor
Comprehensive Kinetics on the C 7 H 7 Potential Energy Surface under Combustion Conditions. The journal of physical chemistry. A 127 (8) (2023)
Bernhard Ramsauer, Grant J Simpson, Johannes J Cartus, Andreas Jeindl, Victor García-López, James M Tour, Leonhard Grill, Oliver T Hofmann
Autonomous Single-Molecule Manipulation Based on Reinforcement Learning. The journal of physical chemistry. A 127 (8) (2023)
Noboru Watanabe, Masahiko Takahashi
Theoretical Study of Valence Shell Excitation by Electron Impact in CCl 4 . The journal of physical chemistry. A 127 (8) (2023)

volume 127, number 9, 2023

Jiawei Bai, Xiaoqiang Liu, Wenping Guo, Tingyu Lei, Bo-Tao Teng, Hongwei Xiang, Xiao-Dong Wen
An Efficient Way to Model Complex Iron Carbides: A Benchmark Study of DFTB2 against DFT. The journal of physical chemistry. A 127 (9) (2023)
Paul L Houston
Autobiography of Paul L. Houston. The journal of physical chemistry. A 127 (9) (2023)
Volga Kojasoy, Dean Joseph Tantillo
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I. The journal of physical chemistry. A 127 (9) (2023)
Thomas P Cheshire, Frances A Houle
Correction to "Ruthenium Dye Excitations and Relaxations in Natural Sunlight". The journal of physical chemistry. A 127 (9) (2023)
Jakub Kubečka, Ivo Neefjes, Vitus Besel, Fukang Qiao, Hong-Bin Xie, Jonas Elm
Atmospheric Sulfuric Acid-Multi-Base New Particle Formation Revealed through Quantum Chemistry Enhanced by Machine Learning. The journal of physical chemistry. A 127 (9) (2023)
Pujan Biswas, Rishav Choudhary, Ronald K Hanson
Multiwavelength Speciation in Pyrolysis of n -Pentane and Experimental Determination of the Rate Coefficient of n C 5 H 12 = n C 3 H 7 + C 2 H 5 in a Shock Tube. The journal of physical chemistry. A 127 (9) (2023)
Bingzhi Liu, Shijun Dong, Janney Debleza, Weiye Chen, Qiang Xu, Hong Wang, Jérémy Bourgalais, Olivier Herbinet, Henry J Curran, Frédérique Battin-Leclerc, Zhandong Wang
Experimental and Updated Kinetic Modeling Study of Neopentane Low Temperature Oxidation. The journal of physical chemistry. A 127 (9) (2023)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, William Aumiller
50 and 100 Years Ago in The Journal of Physical Chemistry 2023. The journal of physical chemistry. A 127 (9) (2023)
Joel M Bowman, Scott H Kable, Arthur G Suits
Tribute to Paul L. Houston. The journal of physical chemistry. A 127 (9) (2023)
Tijs Karman
Resonances in Non-universal Dipolar Collisions. The journal of physical chemistry. A 127 (9) (2023)
Mohammad Rahbar, Christopher J Stein
A Statistical Perspective on Microsolvation. The journal of physical chemistry. A 127 (9) (2023)
Nisha Mehta, Jan M L Martin
The Importance of Tight f Basis Functions for Heavy p-Block Oxides and Halides: A Parallel With Tight d functions in the Second Row. The journal of physical chemistry. A 127 (9) (2023)
Nisha Mehta, Jan M L Martin
The Importance of Tight f Basis Functions for Heavy p-Block Oxides and Halides: A Parallel With Tight d functions in the Second Row. The journal of physical chemistry. A 127 (9) (2023)
Akash Bhimrao Shirsath, Manas Mokashi, Patrick Lott, Heinz Müller, Reihaneh Pashminehazar, Thomas L Sheppard, Steffen Tischer, Lubow Maier, Jan-Dierk Grunwaldt, Olaf Deutschmann
Soot Formation in Methane Pyrolysis Reactor: Modeling Soot Growth and Particle Characterization. The journal of physical chemistry. A 127 (9) (2023)
Volga Kojasoy, Dean Joseph Tantillo
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I. The journal of physical chemistry. A 127 (9) (2023)
Nicolas Vin, Hans-Heinrich Carstensen, Olivier Herbinet, Jérémy Bourgalais, María Ujué Alzueta, Frédérique Battin-Leclerc
A Combined Experimental and Modeling Study on Isopropyl Nitrate Pyrolysis. The journal of physical chemistry. A 127 (9) (2023)
Nisha Mehta, Jan M L Martin
The Importance of Tight f Basis Functions for Heavy p-Block Oxides and Halides: A Parallel With Tight d functions in the Second Row. The journal of physical chemistry. A 127 (9) (2023)
Adem Halil Kulahlioglu, Andreas Dreuw
The Multistate Quantum Monte Carlo Algebraic Diagrammatic Construction Method. The journal of physical chemistry. A 127 (9) (2023)
Tijs Karman
Resonances in Non-universal Dipolar Collisions. The journal of physical chemistry. A 127 (9) (2023)
Tijs Karman
Resonances in Non-universal Dipolar Collisions. The journal of physical chemistry. A 127 (9) (2023)