Journal of Physical Chemistry A

Article	Citations
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules	109
Bayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models	107
Stiff-PINN: Physics-Informed Neural Network for Stiff Chemical Kinetics	101
How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments	75
Autonomous Discovery of Unknown Reaction Pathways from Data by Chemical Reaction Neural Network	61
A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra	60
An Aromatic Universe–A Physical Chemistry Perspective	60
Why and When Is Electrophilicity Minimized? New Theorems and Guiding Rules	54
Theoretical Characterizations of TADF Materials: Roles of ΔG and the Singlet–Triplet Excited States Interconversion	52
First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride	51
Machine Learning for Absorption Cross Sections	50
Aromatics and Cyclic Molecules in Molecular Clouds: A New Dimension of Interstellar Organic Chemistry	50
Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset	50
Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches	50
Exact Solution of Kinetic Analysis for Thermally Activated Delayed Fluorescence Materials	48
Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System Size	48
Bayesian Machine Learning Approach to the Quantification of Uncertainties on Ab Initio Potential Energy Surfaces	47
Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electr	46
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods	45
On the Rate Constant for NH2+HO2 and Third-Body Collision Efficiencies for NH2+H(+M) and NH2+NH2(+M)	44
Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics	44
Ground State Energy Functional with Hartree–Fock Efficiency and Chemical Accuracy	42
Molecular and Spectroscopic Insights of a Choline Chloride Based Therapeutic Deep Eutectic Solvent	42
Solvent-Regulated Fluorimetric Differentiation of Al3+ and Zn2+ Using an AIE-Active Single Sensor	41
Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting	41

Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance	40
Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX)	40
Observing Hot Spot Formation in Individual Explosive Crystals Under Shock Compression	40
Wide-Field Fluorescence Lifetime Imaging of Single Molecules	40
Twisted Intramolecular Charge Transfer (TICT) Controlled by Dimerization: An Overlooked Piece of the TICT Puzzle	39
On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations	39
Bond Dissociation Energy of Peroxides Revisited	39
Water–Air Interfaces as Environments to Address the Water Paradox in Prebiotic Chemistry: A Physical Chemistry Perspective	38
Exhaustive Product Analysis of Three Benzene Discharges by Microwave Spectroscopy	38
Multifidelity Statistical Machine Learning for Molecular Crystal Structure Prediction	38
Machine-Learning Assisted Screening of Energetic Materials	37
Sensing Mechanism of a Fluorescent Probe for Cysteine: Photoinduced Electron Transfer and Invalidity of Excited-State Intramolecular Proton Transfer	37
Explicit Multielement Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems	36
Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations	36
Machine Learning K-Means Clustering Algorithm for Interpolative Separable Density Fitting to Accelerate Hybrid Functional Calculations with Numerical Atomic Orbitals	36
Machine Learning Quantum Reaction Rate Constants	35
Computational Protocol To Predict Anti-Kasha Emissions: The Case of Azulene Derivatives	35
A Perspective on Deep Learning for Molecular Modeling and Simulations	35
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices	35
Highly Sensitive SERS Detection of Neonicotinoid Pesticides. Complete Raman Spectral Assignment of Clothianidin and Imidacloprid	34
Impact of Quantum Chemistry Parameter Choices and Cluster Distribution Model Settings on Modeled Atmospheric Particle Formation Rates	34
Data-Inspired and Physics-Driven Model Reduction for Dissociation: Application to the O2 + O System	34
Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n = 3 to 8	34
How Do Electrostatic Perturbations of the Protein Affect the Bifurcation Pathways of Substrate Hydroxylation versus Desaturation in the Nonheme Iron-Dependent Viomycin Biosynthesis Enzyme?	34
Quantum Mechanical Modeling of Reaction Rate Acceleration in Microdroplets	34
Lattice Thermal Conductivity Prediction Using Symbolic Regression and Machine Learning	34
Reactivity Dynamics	33
F12-TZ-cCR: A Methodology for Faster and Still Highly Accurate Quartic Force Fields	33
Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR) for Multivariate Function Representation: Application to Molecular Potential Energy Surfaces	32
Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods	32
Balancing Charge Transfer and Frenkel Exciton Coupling Leads to Excimer Formation in Molecular Dimers: Implications for Singlet Fission	32
Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions	32
Structural and Electronic Properties of Bulk ZnX (X = O, S, Se, Te), ZnF2, and ZnO/ZnF2: A DFT Investigation within PBE, PBE + U, and Hybrid HSE Functionals	31
Substituent Effects on Excited-State Intramolecular Proton Transfer Reaction of 2-Aryloxazoline Derivatives	31
Role of Charge Transfer in Halogen Bonding	31
Interplay of Open-Shell Spin-Coupling and Jahn–Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy	31
Adsorption Mechanism of Methylene Blue by Graphene Oxide-Shielded Mg–Al-Layered Double Hydroxide From Synthetic Wastewater	30
Probing Sulfur Chemical and Electronic Structure with Experimental Observation and Quantitative Theoretical Prediction of Kα and Valence-to-Core Kβ X-ray Emission Spectroscopy	30
Tuplewise Material Representation Based Machine Learning for Accurate Band Gap Prediction	30
The Bond Dissociation Energy of the N–O Bond	30
Experimental Evidence of Dioxole Unimolecular Decay Pathway for Isoprene-Derived Criegee Intermediates	30
Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case	30
Diabatic States of Molecules	29
Extending the Applicability of the Semi-experimental Approach by Means of “Template Molecule” and “Linear Regression” Models on Top of DFT Computations	29
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems	29
Chemistry and Photochemistry of Pyruvic Acid at the Air–Water Interface	29
Photophysical Properties and Electronic Structure of Zinc(II) Porphyrins Bearing 0–4 meso-Phenyl Substituents: Zinc Porphine to Zinc Tetraphenylporphyrin (ZnTPP)	28
Aromaticity of Even-Number Cyclo[n]carbons (n = 6–100)	28
The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena	28
Quantum-Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-hydrogen Atoms	28

Spectral Tuning and Photoisomerization Efficiency in Push–Pull Azobenzenes: Designing Principles	28
A Machine Learning Approach for Rate Constants. II. Clustering, Training, and Predictions for the O(3P) + HCl → OH + Cl Reaction	28
Efficient Construction of Excited-State Hessian Matrices with Machine Learning Accelerated Multilayer Energy-Based Fragment Method	27
Long-Lived Local Triplet Excited State and Charge Transfer State of 4,4′-Dimethoxy Triphenylamine-BODIPY Compact Electron Donor/Acceptor Dyads	27
Quantifications and Applications of Relative Fisher Information in Density Functional Theory	27
Novel Computer Architectures and Quantum Chemistry	27
Microscopic Molecular Insights into Hydrate Formation and Growth in Pure and Saline Water Environments	27
Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy	26
Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography	26
Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds	26
A Search for Heterocycles in GOTHAM Observations of TMC-1	26
Hybrid Structure of Ionic Liquid and TiO2 Nanoclusters for Efficient Hydrogen Evolution Reaction	26
Adsorption and Activation of CO2 on Small-Sized Cu–Zr Bimetallic Clusters	26
Continuous Pyrolysis Microreactors: Hot Sources with Little Cooling? New Insights Utilizing Cation Velocity Map Imaging and Threshold Photoelectron Spectroscopy	26
Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Kinetics and Equilibria	25
Unimolecular Reactions Following Indoor and Outdoor Limonene Ozonolysis	25
Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole-Conducting Organic Materials	25
Exploring the Absorption Spectrum of Simulated Water from MHz to Infrared	25
Quenching of Singlet Oxygen by Carotenoids via Ultrafast Superexchange Dynamics	25
Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory	25
Vibronic Coupling Effect on the Vibrationally Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD	25
Manipulation of Diatomic Molecules with Oriented External Electric Fields: Linear Correlations in Atomic Properties Lead to Nonlinear Molecular Responses	24
Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms	24
Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores	24
Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet–Triplet Gaps	24
Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet	24
Pnicogen Bonds Pairing Anionic Lewis Acid with Neutral and Anionic Bases	24
Predicting Drug–Target Interactions with Deep-Embedding Learning of Graphs and Sequences	24
Fates of Organic Hydroperoxides in Atmospheric Condensed Phases	24
Table-Top X-ray Spectroscopy of Benzene Radical Cation	24
Comparing Reaction Routes for 3(RO···OR′) Intermediates Formed in Peroxy Radical Self- and Cross-Reactions	24
Comprehensive Benchmark Results for the Accuracy of Basis Sets for Anharmonic Molecular Vibrations	24
Thermal Decomposition Mechanism and Fire-Extinguishing Performance of trans-1,1,1,4,4,4-Hexafluoro-2-butene: A Potential Candidate for Halon Substitutes	23
Tandem Catalysts for Polyethylene Upcycling: A Simple Kinetic Model	23
Symmetry-Breaking Charge Separation in Phenylene-Bridged Perylenediimide Dimers	23
An On-the-Fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems	23
String Method with Swarms-of-Trajectories, Mean Drifts, Lag Time, and Committor	23
Incorporating Solution-Processed Mesoporous WO3 as an Interfacial Cathode Buffer Layer for Photovoltaic Applications	23
Organocatalysis by Halogen, Chalcogen, and Pnictogen Bond Donors in Halide Abstraction Reactions: An Alternative to Hydrogen Bond-Based Catalysis	23
Atom Assisted Photochemistry in Optical Cavities	23
Calculating Reliable Gibbs Free Energies for Formation of Gas-Phase Clusters that Are Critical for Atmospheric Chemistry: (H2SO4)3	23
Multireference Description of Nickel–Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis	23
Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems	22
Unveiling the Physics Behind Hybrid Functionals	22
Photophysical Properties of Benzophenone-Based TADF Emitters in Relation to Their Molecular Structure	22
On Electronegativity, Hardness, and Reactivity Descriptors: A New Property-Oriented Basis Set	22
Large Inverted Singlet–Triplet Energy Gaps Are Not Always Favorable for Triplet Harvesting: Vibronic Coupling Drives the (Reverse) Intersystem Crossing in Heptazine Derivatives	22
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes	22
Role of Nonvalence States in the Ultrafast Dynamics of Isolated Anions	22
Aqueous-Phase Decomposition of Isoprene Hydroxy Hydroperoxide and Hydroxyl Radical Formation by Fenton-like Reactions with Iron Ions	22
Machine Learning Interatomic Potentials and Long-Range Physics	22
Covariance-Map Imaging: A Powerful Tool for Chemical Dynamics Studies	22
State-Dependent Photochemical and Photophysical Behavior of Dithiolate Ester and Trithiocarbonate Reversible Addition–Fragmentation Chain Transfer Polymerization Agents	21
Thermodynamic Signatures of the Origin of Anti-Hofmeister Selectivity for Phosphate at Aqueous Interfaces	21
Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde	21
Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT)	21
Machine-Learning Coupled Cluster Properties through a Density Tensor Representation	21
Simpler is Better: How Linear Prediction Tasks Improve Transfer Learning in Chemical Autoencoders	21
Multiscale Reweighted Stochastic Embedding: Deep Learning of Collective Variables for Enhanced Sampling	21
Dissection of the Origin of π-Holes and the Noncovalent Bonds in Which They Engage	21
Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls	21
Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions	21
Oxidation of Phenolic Aldehydes by Ozone and Hydroxyl Radicals at the Air–Water Interface	21
Using Mie Scattering to Determine the Wavelength-Dependent Refractive Index of Polystyrene Beads with Changing Temperature	21
State-to-State Master Equation and Direct Molecular Simulation Study of Energy Transfer and Dissociation for the N2–N System	21
Coordination Geometrical Effect on Ligand-to-Metal Charge Transfer-Dependent Energy Transfer Processes of Luminescent Eu(III) Complexes	21
Effective Electron Temperature Measurement Using Time-Resolved Anti-Stokes Photoluminescence	21
Data Science Approach to Estimate Enthalpy of Formation of Cyclic Hydrocarbons	21
Interplay between Förster and Dexter Energy Transfer Rates in Isomeric Donor–Bridge–Acceptor Systems	20
Molecular Design of Heptazine-Based Photocatalysts: Effect of Substituents on Photocatalytic Efficiency and Photostability	20
N-(2-Aminoethyl)-2-(hexylthio) Acetamide-Functionalized Pillar[5]arene for the Selective Detection of l-Trp through Guest-Adaptive Multisupramolecular Interactions	20
Bayesian Probabilistic Analysis of DEER Spectroscopy Data Using Parametric Distance Distribution Models	20
Enhanced Diastereocontrol via Strong Light–Matter Interactions in an Optical Cavity	20
Influence of the Solvent Environment on the Ultrafast Relaxation Pathways of a Sunscreen Molecule Diethylamino Hydroxybenzoyl Hexyl Benzoate	20
Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study	20
Toward a Holistic Understanding of the Formation and Growth of Atmospheric Molecular Clusters: A Quantum Machine Learning Perspective	20
Benchmarking Cation−π Interactions: Assessment of Density Functional Theory and Möller–Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (mp2mod<	20
Considering Density Functional Approaches for Actinide Species: The An66 Molecule Set	20
Highly Conjugated, Fused-Ring, Quadrupolar Organic Chromophores with Large Two-Photon Absorption Cross-Sections in the Near-Infrared	20
Acoustic Vibrations of Al Nanocrystals: Size, Shape, and Crystallinity Revealed by Single-Particle Transient Extinction Spectroscopy	20

Chemical Reaction Rates for Systems with Spin–Orbit Coupling and an Odd Number of Electrons: Does Berry’s Phase Lead to Meaningful Spin-Dependent Nuclear Dynamics for a Two State Crossing?	19
Quantitative Detection of Products and Radical Intermediates in Low-Temperature Oxidation of Cyclopentane	19
Restriction of Twisted Intramolecular Charge Transfer Enables the Aggregation-Induced Emission of 1-(N,N-Dialkylamino)-naphthalene Derivatives	19
Machine Learning of First-Principles Force-Fields for Alkane and Polyene Hydrocarbons	19
Fullerene Thermochemical Stability: Accurate Heats of Formation for Small Fullerenes, the Importance of Structural Deformation on Reactivity, and the Special Stability of C60	19
Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry	19
Are There Only Fold Catastrophes in the Diels–Alder Reaction Between Ethylene and 1,3-Butadiene?	19
Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO2	19
IR Spectroscopic Characterization of H2 Adsorption on Cationic Cun+ (n = 4–7) Clusters	19
Experimental and Theoretical Photoemission Study of Indole and Its Derivatives in the Gas Phase	19
Automated Tip Conditioning for Scanning Tunneling Spectroscopy	19
A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra	19
IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States	19
Photoelectron Spectroscopy of Size-Selected Bismuth–Boron Clusters: BiBn– (n = 6–8)	19
Hydrogen-Bond Topology Is More Important Than Acid/Base Strength in Atmospheric Prenucleation Clusters	19
Reactivity of Neutral Tantalum Sulfide Clusters Ta3Sn (n = 0–4) with N2	19
A Mechanistic Exploration of Natural Organic Matter Aggregation and Surface Complexation in Smectite Mesopores	19
Enhanced Intersystem Crossing and Transient Electron Spin Polarization in a Photoexcited Pentacene–Trityl Radical	19
Nonadiabatic Exciton and Charge Separation Dynamics at Interfaces of Zinc Phthalocyanine and Fullerene: Orientation Does Matter	19
Enhanced Two-Photon Absorption of Cross-Conjugated Chalcone Derivatives: Modulation of the Effective π-Conjugated Structure	19
Old School Techniques with Modern Capabilities: Kinetics Determination of Dynamical Information Such as Barriers, Multiple Entrance Channel Complexes, Product States, Spin Crossings, and Size Effects	19
Machine Learning Prediction of Electronic Coupling between the Guanine Bases of DNA	19
Vapor Pressures of RDX and HMX Explosives Measured at and Near Room Temperature: 1,3,5-Trinitro-1,3,5-triazinane and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane	19
Plasmon-Resonant Vibrational Sum Frequency Generation of Electrochemical Interfaces: Direct Observation of Carbon Dioxide Electroreduction on Gold	19
Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)	19
A Minimal, Adaptive Binning Scheme for Weighted Ensemble Simulations	19
Impact of pH and NaCl and CaCl2 Salts on the Speciation and Photochemistry of Pyruvic Acid in the Aqueous Phase	18
Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells	18
Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional	18
4n + 2 = 6n? A Geometrical Approach to Aromaticity?	18
Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems	18
Using Machine Learning to Predict the Dissociation Energy of Organic Carbonyls	18
Solid-State Effect Induced Thermally Activated Delayed Fluorescence with Tunable Emission: A Multiscale Study	18
Cycloaddition Reactions between H2C = CHR (R = H, CN, CH3) and a Cyclic P/B Frustrated Lewis Pair: A DFT Study	18
Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range	18
A Simple and Efficient Method for Simulating the Electronic Absorption Spectra of Criegee Intermediates: Benchmarking on CH2OO and CH3CHOO	18
KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism	18
Structural Evolution and Electronic Properties of TaSin–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations	18
Symmetrical Graph Neural Network for Quantum Chemistry with Dual Real and Momenta Space	18
Organic Thermometers Based on Aggregation of Difluoroboron β-Diketonate Chromophores	18
CLS Next Gen: Accurate Frequency–Frequency Correlation Functions from Center Line Slope Analysis of 2D Correlation Spectra Using Artificial Neural Networks	18
Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships	18
Infrared Spectroscopy of Water and Zundel Cations in Helium Nanodroplets	18
Interpolative Separable Density Fitting Decomposition for Accelerating Hartree–Fock Exchange Calculations within Numerical Atomic Orbitals	18
Improving Excited-State Potential Energy Surfaces via Optimal Orbital Shapes	18
Spatial Contributions to Nuclear Magnetic Shieldings	17
Formation of Phenanthrene via Recombination of Indenyl and Cyclopentadienyl Radicals: A Theoretical Study	17
Perylene-Monoimides: Singlet Fission Down-Conversion Competes with Up-Conversion by Geminate Triplet–Triplet Recombination	17
Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc	17
Partition Analysis for Density-Functional Tight-Binding	17
Electride Characteristics of Some Binuclear Sandwich Complexes of Alkaline Earth Metals, M2(η5-L)2(M = Be, Mg; L = C5H5–, N5	17
Insight into the Chemistry of PETN Under Shock Compression Through Ultrafast Broadband Mid-Infrared Absorption Spectroscopy	17
Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The “Hidden” Routes to Cresols and Benzaldehyde	17
Quantum Mechanics/Molecular Mechanics Studies on the Photophysical Mechanism of Methyl Salicylate	17
Understanding Hyperporphyrin Spectra: TDDFT Calculations on Diprotonated Tetrakis(p-aminophenyl)porphyrin	17
Electric-Field-Induced Effects on the Dipole Moment and Vibrational Modes of the Centrosymmetric Indigo Molecule	17
Catalysis on Pristine 2D Materials via Dispersion and Electrostatic Interactions	17
Aromatic Carbonyl and Nitro Compounds as Photosensitizers and Their Photophysical Properties in the Tropospheric Aqueous Phase	17
Polymorphism Dependent 9-Phosphoanthracene Derivative Exhibiting Thermally Activated Delayed Fluorescence: A Computational Investigation	17
Relative Energetics of the Gas Phase Protomers of p-Aminobenzoic Acid and the Effect of Protonation Site on Fragmentation	17
Magnetically Induced Ring-Current Strengths of Planar and Nonplanar Molecules: New Insights from the Pseudo-π Model	17
Rovibrational-Specific QCT and Master Equation Study on N2(X1Σg+) + O(3P) and NO(X2Π) + N(4S) Systems in High-Energy Collis	17
Photoelectron Spectroscopy and Density Functional Investigation of the Structural Evolution, Electronic, and Magnetic Properties of CrSin–(n= 14–18) Clusters	17
Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States	17
TADF Parameters in the Solid State: An Easy Way to Draw Wrong Conclusions	17
Conformation of K+(Crown Ether) Complexes Revealed by Ion Mobility–Mass Spectrometry and Ultraviolet Spectroscopy	17
Direct Grid-Based Nonadiabatic Dynamics on Machine-Learned Potential Energy Surfaces: Application to Spin-Forbidden Processes	17
Proximity Effects of Substituents on Halogen Bond Strength	17
F-Halogen Bond: Conditions for Its Existence	17
Relationships between Bond Strength and Spectroscopic Quantities in H-Bonds and Related Halogen, Chalcogen, and Pnicogen Bonds	17
Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation	17
Nuclear Spin–Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals	17
Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups	17
Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures	17
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory	17
Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds	17
Is the Fourier Transform Infrared Free-OH Band of t-Butanol Only from Free OHs? Case Studies on the Binary Systems of the Alcohol with CCl4 and CHCl3	17
Effect of Vibronic Coupling on Correlated Triplet Pair Formation in the Singlet Fission Process of Linked Tetracene Dimers	17
Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations	17
Bathochromic Shift in the UV–Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations	16
Physics-Based Computational Protein Design: An Update	16
Theoretical Investigations of Rate Coefficients for H + O3 and HO2 + O Reactions on a Full-Dimensional Potential Energy Surface	16
Visible, Near-Infrared, and Dual-Range Luminescence Spanning the 4f Series Sensitized by a Gallium(III)/Lanthanide(III) Metallacrown Structure	16
Controlling Möbius-Type Helicity and the Excited-State Properties of Cumulenes with Carbenes	16
Crossed-Beam and Theoretical Studies of the O(3P, 1D) + Benzene Reactions: Primary Products, Branching Fractions, and Role of Intersystem Crossing	16
Conformational Energy Benchmark for Longer n-Alkane Chains	16
Koopmans’-Type Theorem in Kohn–Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals	16
Calculations of pKa Values for a Series of Naturally Occurring Modified Nucleobases	16
Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model	16
Combination Reactions of Propargyl Radical with Hydroxyl Radical and the Isomerization and Dissociation of trans-Propenal	16
Electrostatics, Charge Transfer, and the Nature of the Halide–Water Hydrogen Bond	16
Chemical Bonding and Electronic Structure of the Early Transition Metal Borides: ScB, TiB, VB, YB, ZrB, NbB, LaB, HfB, TaB, and WB	16
Leak-Out Spectroscopy, A Universal Method of Action Spectroscopy in Cold Ion Traps	16
Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen	16
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection	16