The journal of physical chemistry. A

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Publications

volume 128, number 8, 2024

Regina Matveeva, Sarai Dery Folkestad, Bendik Støa Sannes, Ida-Marie Høyvik
Particle-Breaking Unrestricted Hartree-Fock Theory for Open Molecular Systems. The journal of physical chemistry. A 128 (8) (2024)
Daniel P Devore, Thomas L Ellington, Kevin L Shuford
Elucidating the Role of Electron-Donating Groups in Halogen Bonding. The journal of physical chemistry. A 128 (8) (2024)
Evangelos Miliordos, Jamonica L Moore, Segun V Obisesan, Julian Oppelt, Ivana Ivanović-Burmazović, Christian R Goldsmith
Computational Analysis of the Superoxide Dismutase Mimicry Exhibited by a Zinc(II) Complex with a Redox-Active Organic Ligand. The journal of physical chemistry. A 128 (8) (2024)
Lina Fransén, Thierry Tran, Saikat Nandi, Morgane Vacher
Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations. The journal of physical chemistry. A 128 (8) (2024)
Yang Li, Feng He, Takeshi Sato, Kenichi L Ishikawa
Implementation of the Time-Dependent Complete-Active-Space Self-Consistent-Field Method for Diatomic Molecules. The journal of physical chemistry. A 128 (8) (2024)
Ernest Opoku, Filip Pawłowski, Joseph Vincent Ortiz
New-Generation Electron-Propagator Methods for Molecular Electron-Binding Energies. The journal of physical chemistry. A 128 (8) (2024)
Robin Shannon, Mark A Blitz, Paul W Seakins
Solving the OH + Glyoxal Problem: A Complete Theoretical Description of Post-Transition-State Energy Deposition in Activated Systems. The journal of physical chemistry. A 128 (8) (2024)
Mi Zhang, Hua Hou, Bao-Shan Wang
Theoretical Study on the Mechanisms and Kinetics of Atmospheric Oxidation of Tetrafluoropropyne and Its Analogues. The journal of physical chemistry. A 128 (8) (2024)
Koushik Naskar, Soumya Mukherjee, Sandip Ghosh, Satrajit Adhikari
Coupled 3D ( J ≥ 0) Time-Dependent Wave Packet Calculation for the F + H 2 Reaction on Accurate Ab Initio Multi-State Diabatic Potential Energy Surfaces. The journal of physical chemistry. A 128 (8) (2024)
Nhan Tri Tran, Hoang Thanh Nguyen, Tran Nguyen Lan
Reaching High Accuracy for Energetic Properties at Second-Order Perturbation Cost by Merging Self-Consistency and Spin-Opposite Scaling. The journal of physical chemistry. A 128 (8) (2024)
Tarun Roy, Sayon Satpati, Aland Sinjari, Anakuthil Anoop, Venkatesan S Thimmakondu, Subhas Ghosal
Energetic and Spectroscopic Properties of Astrophysically Relevant MgC 4 H Radicals Using High-Level Ab Initio Calculations. The journal of physical chemistry. A 128 (8) (2024)
Dairen R Jean, Samuel A Wood, Brian J Esselman, R Claude Woods, Robert J McMahon
Rotational Spectroscopy of 1-Cyano-2-methylenecyclopropane (C 5 H 5 N)─A Newly Synthesized Pyridine Isomer. The journal of physical chemistry. A 128 (8) (2024)
Evangelos Miliordos, Jamonica L Moore, Segun V Obisesan, Julian Oppelt, Ivana Ivanović-Burmazović, Christian R Goldsmith
Computational Analysis of the Superoxide Dismutase Mimicry Exhibited by a Zinc(II) Complex with a Redox-Active Organic Ligand. The journal of physical chemistry. A 128 (8) (2024)
Kazuaki Tokuhashi, Tadafumi Uchimaru, Kenji Takizawa, Shigeo Kondo
Correction to "Rate Constants for the Reactions of OH Radicals with the ( E )/( Z ) Isomers of CFCl=CFCl and ( E )-CHF=CHF". The journal of physical chemistry. A 128 (8) (2024)
Robin Shannon, Mark A Blitz, Paul W Seakins
Solving the OH + Glyoxal Problem: A Complete Theoretical Description of Post-Transition-State Energy Deposition in Activated Systems. The journal of physical chemistry. A 128 (8) (2024)
Lina Fransén, Thierry Tran, Saikat Nandi, Morgane Vacher
Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations. The journal of physical chemistry. A 128 (8) (2024)
Tarun Roy, Sayon Satpati, Aland Sinjari, Anakuthil Anoop, Venkatesan S Thimmakondu, Subhas Ghosal
Energetic and Spectroscopic Properties of Astrophysically Relevant MgC 4 H Radicals Using High-Level Ab Initio Calculations. The journal of physical chemistry. A 128 (8) (2024)
Tarun Roy, Sayon Satpati, Aland Sinjari, Anakuthil Anoop, Venkatesan S Thimmakondu, Subhas Ghosal
Energetic and Spectroscopic Properties of Astrophysically Relevant MgC 4 H Radicals Using High-Level Ab Initio Calculations. The journal of physical chemistry. A 128 (8) (2024)
Samuel A Wood, Brian J Esselman, Samuel M Kougias, R Claude Woods, Robert J McMahon
Photoisomerization of (Cyanomethylene)cyclopropane (C 5 H 5 N) to 1-Cyano-2-methylenecyclopropane in an Argon Matrix. The journal of physical chemistry. A 128 (8) (2024)
Robin Shannon, Mark A Blitz, Paul W Seakins
Solving the OH + Glyoxal Problem: A Complete Theoretical Description of Post-Transition-State Energy Deposition in Activated Systems. The journal of physical chemistry. A 128 (8) (2024)
Regina Matveeva, Sarai Dery Folkestad, Bendik Støa Sannes, Ida-Marie Høyvik
Particle-Breaking Unrestricted Hartree-Fock Theory for Open Molecular Systems. The journal of physical chemistry. A 128 (8) (2024)
Lina Fransén, Thierry Tran, Saikat Nandi, Morgane Vacher
Dissociation and Isomerization Following Ionization of Ethylene: Insights from Nonadiabatic Dynamics Simulations. The journal of physical chemistry. A 128 (8) (2024)
Regina Matveeva, Sarai Dery Folkestad, Bendik Støa Sannes, Ida-Marie Høyvik
Particle-Breaking Unrestricted Hartree-Fock Theory for Open Molecular Systems. The journal of physical chemistry. A 128 (8) (2024)

volume 128, number 9, 2024

Ivo S Vinklárek, Hubertus Bromberger, Nidin Vadassery, Wuwei Jin, Jochen Küpper, Sebastian Trippel
Reaction Pathways of Water Dimer Following Single Ionization. The journal of physical chemistry. A 128 (9) (2024)
Hugo A López Peña, Jacob M Shusterman, Clayton Dalkiewicz, Shane L McPherson, Christine Dunstan, Kunjal Sangroula, Ka Un Lao, Katharine Moore Tibbetts
Photodissociation Dynamics of the Highly Stable ortho -Nitroaniline Cation. The journal of physical chemistry. A 128 (9) (2024)
Camila Botin Francisco, Cleverton de Souza Fernandes, Fernanda Franco Dourado, Gisele de Freitas Gauze, Roberto Rittner, Robert Scott Prosser, Ernani Abicht Basso
Conformational Landscape of α-Halopropiophenones Determined by n J C-H NMR Reveals Unexpected Patterns and Geometric Constraints. The journal of physical chemistry. A 128 (9) (2024)
Hugo A López Peña, Jacob M Shusterman, Clayton Dalkiewicz, Shane L McPherson, Christine Dunstan, Kunjal Sangroula, Ka Un Lao, Katharine Moore Tibbetts
Photodissociation Dynamics of the Highly Stable ortho -Nitroaniline Cation. The journal of physical chemistry. A 128 (9) (2024)
Souvick Biswas, Dababrata Paul, Nureshan Dias, Wenchao Lu, Musahid Ahmed, Michelle L Pantoya, Ralf I Kaiser
Efficient Oxidative Decomposition of Jet-Fuel exo -Tetrahydrodicyclopentadiene (JP-10) by Aluminum Nanoparticles in a Catalytic Microreactor: An Online Vacuum Ultraviolet Photoionization Study. The journal of physical chemistry. A 128 (9) (2024)
Ivo S Vinklárek, Hubertus Bromberger, Nidin Vadassery, Wuwei Jin, Jochen Küpper, Sebastian Trippel
Reaction Pathways of Water Dimer Following Single Ionization. The journal of physical chemistry. A 128 (9) (2024)
Foroogh Khezeli, Craig Plaisance
Computational Design of an Electro-Organocatalyst for Conversion of CO 2 into Formaldehyde. The journal of physical chemistry. A 128 (9) (2024)
Emmanouil Semidalas, Amir Karton, Jan M L Martin
W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry Approaches. The journal of physical chemistry. A 128 (9) (2024)
Dominik Ertel, David Busto, Ioannis Makos, Marvin Schmoll, Jakub Benda, Francesca Bragheri, Roberto Osellame, Eva Lindroth, Serguei Patchkovskii, Zdeněk Mašín, Giuseppe Sansone
Anisotropy Parameters for Two-Color Photoionization Phases in Randomly Oriented Molecules: Theory and Experiment in Methane and Deuteromethane. The journal of physical chemistry. A 128 (9) (2024)
Paul B Calio, Matthew R Hermes, Jie J Bao, Ignacio Fdez Galván, Roland Lindh, Donald G Truhlar, Soumen Ghosh
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory. The journal of physical chemistry. A 128 (9) (2024)
Foroogh Khezeli, Craig Plaisance
Computational Design of an Electro-Organocatalyst for Conversion of CO 2 into Formaldehyde. The journal of physical chemistry. A 128 (9) (2024)
Federico Coppola, Paola Cimino, Alessio Petrone, Nadia Rega
Evidence of Excited-State Vibrational Mode Governing the Photorelaxation of a Charge-Transfer Complex. The journal of physical chemistry. A 128 (9) (2024)
Piotr Kowalczyk, Sylwester Furmaniak, Alexander V Neimark, Andrzej Burian, Artur P Terzyk
Surface-Constrained Metropolis Monte Carlo: Simulation of Reactions on Triply Periodic Minimal Surfaces. The journal of physical chemistry. A 128 (9) (2024)
Dominik Ertel, David Busto, Ioannis Makos, Marvin Schmoll, Jakub Benda, Francesca Bragheri, Roberto Osellame, Eva Lindroth, Serguei Patchkovskii, Zdeněk Mašín, Giuseppe Sansone
Anisotropy Parameters for Two-Color Photoionization Phases in Randomly Oriented Molecules: Theory and Experiment in Methane and Deuteromethane. The journal of physical chemistry. A 128 (9) (2024)
Daniel Morreale, Maurizio Persico
Topology of Conical Intersection Seams and the Geometric Phase. The journal of physical chemistry. A 128 (9) (2024)
Emmanouil Semidalas, Amir Karton, Jan M L Martin
W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry Approaches. The journal of physical chemistry. A 128 (9) (2024)
Ivo S Vinklárek, Hubertus Bromberger, Nidin Vadassery, Wuwei Jin, Jochen Küpper, Sebastian Trippel
Reaction Pathways of Water Dimer Following Single Ionization. The journal of physical chemistry. A 128 (9) (2024)
Zhiling Liu, Yufeng Yang, Yonghong Yan, Xiaoyue Yao, Fuqiang Zhang, Jian-Feng Jia, Ya Li
Structural and Chemical Bonding Properties of AuS 2 H 0/- : A Photoelectron Velocity-Map Imaging Spectroscopic and Theoretical Study. The journal of physical chemistry. A 128 (9) (2024)
Mrinal Arandhara, Sai G Ramesh
Nuclear Quantum Effects in Hydroxide Hydrate Along the H-Bond Bifurcation Pathway. The journal of physical chemistry. A 128 (9) (2024)
Ziyi Liu, An-Hui Lu, Dong-Qi Wang
Deep Potential Molecular Dynamics Study of Propane Oxidative Dehydrogenation. The journal of physical chemistry. A 128 (9) (2024)
Hugo A López Peña, Jacob M Shusterman, Clayton Dalkiewicz, Shane L McPherson, Christine Dunstan, Kunjal Sangroula, Ka Un Lao, Katharine Moore Tibbetts
Photodissociation Dynamics of the Highly Stable ortho -Nitroaniline Cation. The journal of physical chemistry. A 128 (9) (2024)
Xin Lv, Jinhui Song, Xifeng Fu, Sai Guo, Junjing Gu, Ling-Yi Meng, Can-Zhong Lu
Enhancing Reverse Intersystem Crossing in Triptycene-TADF Emitters: Theoretical Insights into Reorganization Energy and Heavy Atom Effects. The journal of physical chemistry. A 128 (9) (2024)
Dominik Ertel, David Busto, Ioannis Makos, Marvin Schmoll, Jakub Benda, Francesca Bragheri, Roberto Osellame, Eva Lindroth, Serguei Patchkovskii, Zdeněk Mašín, Giuseppe Sansone
Anisotropy Parameters for Two-Color Photoionization Phases in Randomly Oriented Molecules: Theory and Experiment in Methane and Deuteromethane. The journal of physical chemistry. A 128 (9) (2024)
Ryan C Fortenberry
Quantum Chemistry and Astrochemistry: A Match Made in the Heavens. The journal of physical chemistry. A 128 (9) (2024)
Emmanouil Semidalas, Amir Karton, Jan M L Martin
W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry Approaches. The journal of physical chemistry. A 128 (9) (2024)
Foroogh Khezeli, Craig Plaisance
Computational Design of an Electro-Organocatalyst for Conversion of CO 2 into Formaldehyde. The journal of physical chemistry. A 128 (9) (2024)
Brian M Rotermund, Stephen P Mezyk, Joseph M Sperling, Nicholas B Beck, Hannah B Wineinger, Andrew R Cook, Thomas E Albrecht Schmitt, Gregory P Horne
Correction to "Chemical Kinetics for the Oxidation of Californium(III) Ions with Select Radiation-Induced Inorganic Radicals (Cl 2 •- and SO 4 •- )". The journal of physical chemistry. A 128 (9) (2024)