-
Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-15 Can Liao, Chad E. Hoyer, Rahoul Banerjee Ghosh, Andrew J. Jenkins, Stefan Knecht, Michael J. Frisch, Xiaosong Li
-
Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-15 Andrei Zviagin, Oleg V. Boyarkin
-
Rovibrational Energies of 13C16O2 Determined with Kilohertz Accuracy J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-15 Zi-Tan Zhang, Fang-Hui Cao, Shan Jiang, An-Wen Liu, Yan Tan, Y. R. Sun, Shui-Ming Hu
-
Theoretical Study on the Regioselectivity of Leapfrog B18 and B30 Boron Sheets in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Jules Tshishimbi Muya, Paul Geerlings
-
Ultrafast Computational Screening of Molecules with Inverted Singlet–Triplet Energy Gaps Using the Pariser–Parr–Pople Semiempirical Quantum Chemistry Method J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Kjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik
-
Leveraging Machine Learning To Predict the Atmospheric Lifetime and the Global Warming Potential of SF6 Replacement Gases J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Guobin Zhao, Haewon Kim, Changwon Yang, Yongchul G. Chung
-
Efficient Method for Numerical Calculations of Molecular Vibrational Frequencies by Exploiting Sparseness of Hessian Matrix J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Xingyu Yang, Haitao Ma, Qing Lu, Wensheng Bian
-
Shapeshifting Nucleophile Singly Hydrated Hydroperoxide Anion Leads to the Occurrence of the Thermodynamically Unfavored SN2 Product J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Xiangyu Wu, Chongyang Zhao, Shaowen Zhang, Jing Xie
-
A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Daniel Sethio, Emily Azzopardi, Ignacio Fdez. Galván, Roland Lindh
-
Dependence of Uranium Oxide Polymorphism on Plasma Synthesis Conditions J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Emily N. Weerakkody, Batikan Koroglu, Zurong Dai, Kate E. Rodriguez, Enrica Balboni
-
Molecular Geometry Impact on Deep Learning Predictions of Inverted Singlet–Triplet Gaps J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Leonardo Barneschi, Leonardo Rotondi, Daniele Padula
-
Many-Body-Expansion Based on Variational Quantum Eigensolver and Deflation for Dynamical Correlation J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Enhua Xu, Yuma Shimomoto, Seiichiro L. Ten-no, Takashi Tsuchimochi
-
Consecutive Reduction of Five Carbon Dioxide Molecules by Gas-Phase Niobium Carbide Cluster Anions Nb3C4–: Unusual Mechanism for Enhanced Reactivity by the Carbon Ligands J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Yi-Heng Zhang, Jia-Bi Ma
-
Strengthening of Noncovalent Bonds Caused by Internal Deformations J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Steve Scheiner
-
Theoretical Investigation of Bimolecular Carbon Chain Growth Reactions in the Interstellar Media J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Anitta Regina, Manikandan Paranjothy
-
Supercollisions of NaCl + NaCl on an Accurate Full-Dimensional Potential Energy Surface J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Tianze Peng, Yuyao Bai, Jianjun Qi, Yan-Lin Fu, Yong-Chang Han, Bina Fu, Dong H. Zhang
-
Predicting Rate Constants of Alkane Cracking Reactions Using Machine Learning J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Yu Zhang, Min Xia, Hongwei Song, Minghui Yang
-
Rational Design of Reliable Computational Protocols for Predicting Dielectric Constants of Gaseous Molecules J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 Chae Young Go, Ki Chul Kim
-
Kinetic Modeling Analysis of Ar Addition to Atmospheric Pressure N2–H2 Plasma for Plasma-Assisted Catalytic Synthesis of NH3 J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Zihan Lin, Shota Abe, Zhe Chen, Surabhi Jaiswal, Bruce E. Koel
-
Transferability of Machine Learning Models for Predicting Raman Spectra J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Mandi Fang, Shi Tang, Zheyong Fan, Yao Shi, Nan Xu, Yi He
-
Size Isn’t Everything: Geometric Tuning in Polycyclic Aromatic Hydrocarbons and Its Implications for Carbon Nanodots J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 James M. Scott, Stephen G. Dale, James McBroom, Tim Gould, Qin Li
-
High-Harmonic Generation Spectroscopy of Gas-Phase Bromoform J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 Chiara Morassut, Arun Ravindran, Alessandra Ciavardini, Eleonora Luppi, Giovanni De Ninno, Emanuele Coccia
-
Infrared Photodissociation Spectroscopy of Mass-Selected Dinuclear Transition Metal Boride Carbonyl Cluster Cations J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 Jin Hu, Ke Xin, Xuan Lin, Xiaopeng Xing, Xuefeng Wang
-
Comprehensive Analysis of Methyl-β-D-ribofuranoside: A Multifaceted Spectroscopic and Theoretical Approach J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 Matei Pascariu, Leonardo Bernasconi, Matthew Krzystyniak, James Taylor, Svemir Rudić
-
NaCl, MgCl2, and AlCl3 Surface Coverages on Fused Silica and Adsorption Free Energies at pH 4 from Nonlinear Optics J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 Alyssa L. Olson, Amani O. Alghamdi, Franz M. Geiger
-
Theoretical Insights into the Gas-Phase Oxidation of 3-Methyl-2-butene-1-thiol by the OH Radical: Thermochemical and Kinetic Analysis J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-11 Parandaman Arathala, Rabi A. Musah
-
Performance of EOM-CCSD(T)(a)*-Based Quartic Force Fields in Computing Fundamental, Anharmonic Vibrational Frequencies of Molecular Electronically Excited States with Application to the Ã1A″ State of :CCH2 (Vinylidene) J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-11 Alexandria G. Watrous, Megan C. Davis, Ryan C. Fortenberry
-
Photophysical Properties of (E)-1-(4-(Diethyla-mino)-2-hydroxybenzylidene)-4,4-dimethylthiosemicarbazide Compound and Its Triple Fluorescence Emission Mechanism: A Theoretical Perspective J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-11 Yuhang Sun, Hongyan Mu, Yang Wang, Jiaan Gao, Yifu Zhang, Hui Li, Jixing Cai
-
Activation of Small Molecules by Modified Dodecaborate Anions J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-08 Mehmet Emin Kilic, Puru Jena
-
A Charge–Charge Flux–Dipole Flux Analysis of Simple Molecular Systems with Halogen Bonds J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-08 Paulo Eduardo Cavalcanti Martins Filho, Roberto Luiz Andrade Haiduke
-
Theoretical Study on Ethylamine Dissociation Reactions Using VRC-VTST and SS-QRRK Methods J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-08 Z. P. Zhang, S. H. Wang, Y. L. Shang, J. H. Liu, S. N. Luo
-
Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-08 Caspar Jonas Schattenberg, Martin Kaupp
-
The Quenching Mechanism and Suppressing Method of Single-Photon Emitters from Point Defects in GaN J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-08 Junxiao Yuan, Yidong Hou, Feiliang Chen, Qian Li
-
Mechanism of the Sharpless Epoxidation Reaction: A DFT Study J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-07 Robert D. Bach, H. Bernhard Schlegel
-
Entangled Two-Photon Absorption in Transmission-Based Experiments: Deleterious Effects from Linear Optical Losses J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-06 Freiman Triana-Arango, Roberto Ramírez-Alarcón, Gabriel Ramos-Ortiz
-
Intramolecular Catalytic Hydrogen Atom Transfer (CHAT) J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-07 Rubik Asatryan, Jason Hudzik, Mark Swihart
-
Implementation of the Projective Quantum Eigensolver on a Quantum Computer J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-07 Jonathon P. Misiewicz, Francesco A. Evangelista
-
Simulation of Electrochemical Oxidation in Aqueous Environments under Applied Voltage Using Classical Molecular Dynamics J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-07 Stephen Holoviak, Ismaila Dabo, Susan Sinnott
-
Initial Decomposition Mechanism of NH3OH+N5– Crystal under Thermal and Shock Loading: A First-Principles Study J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-07 Rui Zhu, Shuangfei Zhu, Shuhai Zhang, Yang Liu, Guangrui Liu, Ruijun Gou, Boqian Yang
-
Full Dynamical and Ab Initio Investigation of the Electron Transfer-Mediated Decay Mechanism of He+ in the Presence of Heavier Alkali Dimers J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-06 Meenakshi Rana, Aryya Ghosh
-
Electronic Structure and Ligand Effects on the Activation and Cleavage of N2 on a Molybdenum Center J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-06 Maria V. White, Emily E. Claveau, Evangelos Miliordos, Konstantinos D. Vogiatzis
-
50 and 100 Years Ago in The Journal of Physical Chemistry─2024 Edition J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-07 Joan-Emma Shea, T. Daniel Crawford, Barbara Kirchner, Gregory V. Hartland, William Aumiller
-
Experimental Determination of the Standard Enthalpy of Formation of Trimellitic Acid and Its Prediction by Supervised Learning J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-06 Fausto Díaz-Sánchez, Miguel Angel García-Castro, María Patricia Amador-Ramírez, Jesús Andrés Arzola-Flores, Ximena Limón-Aguilar
-
Photochemical Mechanisms of Hydroxyquinoline Benzimidazole: Insights from Electronic Structure Calculations and Nonadiabatic Dynamics Simulations J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-06 Xiaohang Chen, XinYu Zhang, Juan Han, Shu-Hua Xia
-
Dielectric Behavior and Prolate Growth Patterns of Silicon Clusters SiN with N = 12–30 by Cryogenic Electric Beam Deflection J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-05 Filip Rivic, Andreas Lehr, Rolf Schäfer
-
N–H and N–C Bond Dissociation Pathways in Ultraviolet Photodissociation of Dimethylamine J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-05 Peerapat Wangchingchai, Momiji Karino, Katsuyoshi Yamasaki, Hiroshi Kohguchi
-
Basis Electronic Activity of Molecular Systems. A Theory of Bond Reactivity J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-04 Francisca J. Benítez, Soledad Gutiérrez-Oliva, Bárbara Herrera, Alejandro Toro-Labbé
-
Ultrafast Spectroscopy under Vibrational Strong Coupling in Diphenylphosphoryl Azide J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-04 Garrek Stemo, Joel Nishiuchi, Harsh Bhakta, Haochuan Mao, Garret Wiesehan, Wei Xiong, Hiroyuki Katsuki
-
Machine Learning K-Means Clustering in Interpolative Separable Density Fitting Algorithm: Advancing Accurate and Efficient Cubic-Scaling Density Functional Perturbation Theory Calculations within Plane Waves J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-04 Jielan Li, Liu Yang, Lingyun Wan, Wei Hu, Jinlong Yang
-
Cyanocyclopentadiene-Annulated Polycyclic Aromatic Radical Anions: Predicted Negative Ion Photoelectron Spectra and Singlet–Triplet Energies of Cyanoindene and Cyanofluorene Radical Anions J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-04 Dushmantha N. Koku Hannadige Abeysooriya, Nolan J. White, Kie T. Workman, Jonathan A. Dupuy, Wilson K. Gichuhi
-
Complex-Valued K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Large-Scale Hybrid Functional Enabled Ab Initio Molecular Dynamics Simulations within Plane Waves J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-02 Shizhe Jiao, Jielan Li, Xinming Qin, Lingyun Wan, Wei Hu, Jinlong Yang
-
Isotope Effects on State-to-State Photodissociation Dynamics of D2S in Its First Absorption Band J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-02 Junjie Chen, Qian Gao, Linsen Zhou, Xixi Hu, Daiqian Xie
-
Deciphering the Internal Conversion Processes Involved in the Photochemical Ring-Opening of 1,3-Cyclohexadiene by Symmetric sp2-Carbon Substitutions J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-01 Biman Medhi, Manabendra Sarma
-
Evaluation of Rate Coefficients in the Gas Phase Using Machine-Learned Potentials J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-01 Carles Martí, Christian Devereux, Habib N. Najm, Judit Zádor
-
Temperature-Dependent Kinetics of the Reactions of the Criegee Intermediate CH2OO with Hydroxyketones J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-01 Zachary A. Cornwell, Jonas J. Enders, Aaron W. Harrison, Craig Murray
-
Polymorph Identification for Flexible Molecules: Linear Regression Analysis of Experimental and Calculated Solution- and Solid-State NMR Data J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-01 Mohammed Rahman, Hugh R. W. Dannatt, Charles D. Blundell, Leslie P. Hughes, Helen Blade, Jake Carson, Ben P. Tatman, Steven T. Johnston, Steven P. Brown
-
Boosting the Performance of Diketopyrrolopyrrole-Triphenylamine-Based Organic Solar Cells via π-Linker Engineering J. Phys. Chem. A (IF 2.9) Pub Date : 2024-02-29 Rinki Deka, Dhruba Jyoti Kalita
-
Exploration of the Two-Electron Excitation Space with Data-Driven Coupled Cluster J. Phys. Chem. A (IF 2.9) Pub Date : 2024-02-29 P. D. Varuna S. Pathirage, Justin T. Phillips, Konstantinos D. Vogiatzis
-
Location of the Shared Proton in Proton-Bound Dimer Compound of Hydrogen Sulfate and Formate: Path Integral Molecular Dynamics Study J. Phys. Chem. A (IF 2.9) Pub Date : 2024-02-27 Taro Udagawa, Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa
-
Multireference and Coupled-Cluster Study of Dimethyltetroxide (MeO4Me) Formation and Decomposition J. Phys. Chem. A (IF 2.9) Pub Date : 2024-02-28 Vili-Taneli Salo, Jing Chen, Nino Runeberg, Henrik G. Kjaergaard, Theo Kurtén