Journal of Physical Chemistry A

(The TQCC of Journal of Physical Chemistry A is 6. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-07-01 to 2024-07-01.)
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules126
Stiff-PINN: Physics-Informed Neural Network for Stiff Chemical Kinetics114
How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments87
An Aromatic Universe–A Physical Chemistry Perspective69
Autonomous Discovery of Unknown Reaction Pathways from Data by Chemical Reaction Neural Network67
First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride58
Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset56
Exact Solution of Kinetic Analysis for Thermally Activated Delayed Fluorescence Materials56
Why and When Is Electrophilicity Minimized? New Theorems and Guiding Rules54
Theoretical Characterizations of TADF Materials: Roles of ΔG and the Singlet–Triplet Excited States Interconversion54
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods53
Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches53
Aromatics and Cyclic Molecules in Molecular Clouds: A New Dimension of Interstellar Organic Chemistry52
Machine Learning for Absorption Cross Sections51
Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electr51
On the Rate Constant for NH2+HO2 and Third-Body Collision Efficiencies for NH2+H(+M) and NH2+NH2(+M)51
Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System Size51
Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics50
Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting48
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory48
Twisted Intramolecular Charge Transfer (TICT) Controlled by Dimerization: An Overlooked Piece of the TICT Puzzle46
On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations45
Water–Air Interfaces as Environments to Address the Water Paradox in Prebiotic Chemistry: A Physical Chemistry Perspective43
Ground State Energy Functional with Hartree–Fock Efficiency and Chemical Accuracy43
Solvent-Regulated Fluorimetric Differentiation of Al3+ and Zn2+ Using an AIE-Active Single Sensor42
Multifidelity Statistical Machine Learning for Molecular Crystal Structure Prediction41
Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX)40
Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations40
Sensing Mechanism of a Fluorescent Probe for Cysteine: Photoinduced Electron Transfer and Invalidity of Excited-State Intramolecular Proton Transfer38
How Do Electrostatic Perturbations of the Protein Affect the Bifurcation Pathways of Substrate Hydroxylation versus Desaturation in the Nonheme Iron-Dependent Viomycin Biosynthesis Enzyme?38
F12-TZ-cCR: A Methodology for Faster and Still Highly Accurate Quartic Force Fields38
Lattice Thermal Conductivity Prediction Using Symbolic Regression and Machine Learning38
Highly Sensitive SERS Detection of Neonicotinoid Pesticides. Complete Raman Spectral Assignment of Clothianidin and Imidacloprid38
Machine Learning K-Means Clustering Algorithm for Interpolative Separable Density Fitting to Accelerate Hybrid Functional Calculations with Numerical Atomic Orbitals38
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices37
A Perspective on Deep Learning for Molecular Modeling and Simulations37
Diabatic States of Molecules36
Data-Inspired and Physics-Driven Model Reduction for Dissociation: Application to the O2 + O System36
Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n = 3 to 836
Role of Charge Transfer in Halogen Bonding35
Balancing Charge Transfer and Frenkel Exciton Coupling Leads to Excimer Formation in Molecular Dimers: Implications for Singlet Fission35
Reactivity Dynamics35
Machine Learning Quantum Reaction Rate Constants35
Adsorption Mechanism of Methylene Blue by Graphene Oxide-Shielded Mg–Al-Layered Double Hydroxide From Synthetic Wastewater34
Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case34
The Bond Dissociation Energy of the N–O Bond34
Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR) for Multivariate Function Representation: Application to Molecular Potential Energy Surfaces33
Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions33
The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena33
Interplay of Open-Shell Spin-Coupling and Jahn–Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy33
Aromaticity of Even-Number Cyclo[n]carbons (n = 6–100)32
Substituent Effects on Excited-State Intramolecular Proton Transfer Reaction of 2-Aryloxazoline Derivatives32
Machine Learning Interatomic Potentials and Long-Range Physics32
Tuplewise Material Representation Based Machine Learning for Accurate Band Gap Prediction31
Extending the Applicability of the Semi-experimental Approach by Means of “Template Molecule” and “Linear Regression” Models on Top of DFT Computations30
Long-Lived Local Triplet Excited State and Charge Transfer State of 4,4′-Dimethoxy Triphenylamine-BODIPY Compact Electron Donor/Acceptor Dyads30
Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy30
Chemistry and Photochemistry of Pyruvic Acid at the Air–Water Interface30
Dissection of the Origin of π-Holes and the Noncovalent Bonds in Which They Engage29
Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds29
Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole-Conducting Organic Materials28
Quantifications and Applications of Relative Fisher Information in Density Functional Theory28
A Search for Heterocycles in GOTHAM Observations of TMC-128
Spectral Tuning and Photoisomerization Efficiency in Push–Pull Azobenzenes: Designing Principles28
Photophysical Properties and Electronic Structure of Zinc(II) Porphyrins Bearing 0–4 meso-Phenyl Substituents: Zinc Porphine to Zinc Tetraphenylporphyrin (ZnTPP)28
Comparing Reaction Routes for 3(RO···OR′) Intermediates Formed in Peroxy Radical Self- and Cross-Reactions28
Adsorption and Activation of CO2 on Small-Sized Cu–Zr Bimetallic Clusters28
Continuous Pyrolysis Microreactors: Hot Sources with Little Cooling? New Insights Utilizing Cation Velocity Map Imaging and Threshold Photoelectron Spectroscopy27
Predicting Drug–Target Interactions with Deep-Embedding Learning of Graphs and Sequences27
Table-Top X-ray Spectroscopy of Benzene Radical Cation27
Vibronic Coupling Effect on the Vibrationally Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD27
Hybrid Structure of Ionic Liquid and TiO2 Nanoclusters for Efficient Hydrogen Evolution Reaction27
Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms26
Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Kinetics and Equilibria26
Multireference Description of Nickel–Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis26
Symmetry-Breaking Charge Separation in Phenylene-Bridged Perylenediimide Dimers26
Effective Electron Temperature Measurement Using Time-Resolved Anti-Stokes Photoluminescence26
Unimolecular Reactions Following Indoor and Outdoor Limonene Ozonolysis26
Fates of Organic Hydroperoxides in Atmospheric Condensed Phases26
Calculating Reliable Gibbs Free Energies for Formation of Gas-Phase Clusters that Are Critical for Atmospheric Chemistry: (H2SO4)326
Comprehensive Benchmark Results for the Accuracy of Basis Sets for Anharmonic Molecular Vibrations26
Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet–Triplet Gaps26
Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores25
Conformational Energy Benchmark for Longer n-Alkane Chains25
Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory25
A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra24
Covariance-Map Imaging: A Powerful Tool for Chemical Dynamics Studies24
Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet24
Large Inverted Singlet–Triplet Energy Gaps Are Not Always Favorable for Triplet Harvesting: Vibronic Coupling Drives the (Reverse) Intersystem Crossing in Heptazine Derivatives24
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes24
Using Mie Scattering to Determine the Wavelength-Dependent Refractive Index of Polystyrene Beads with Changing Temperature24
Photophysical Properties of Benzophenone-Based TADF Emitters in Relation to Their Molecular Structure24
String Method with Swarms-of-Trajectories, Mean Drifts, Lag Time, and Committor24
Anharmonicity and the IR Emission Spectrum of Neutral Interstellar PAH Molecules24
Interplay between Förster and Dexter Energy Transfer Rates in Isomeric Donor–Bridge–Acceptor Systems23
Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions23
Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems23
Origins of Molecular-Twist-Triggered Intersystem Crossing in Functional Perylenediimides: Singlet–Triplet Gap versus Spin–Orbit Coupling23
Data Science Approach to Estimate Enthalpy of Formation of Cyclic Hydrocarbons23
Multiscale Reweighted Stochastic Embedding: Deep Learning of Collective Variables for Enhanced Sampling23
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)23
Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls22
Automated Tip Conditioning for Scanning Tunneling Spectroscopy22
Oxidation of Phenolic Aldehydes by Ozone and Hydroxyl Radicals at the Air–Water Interface22
Considering Density Functional Approaches for Actinide Species: The An66 Molecule Set22
Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study22
State-to-State Master Equation and Direct Molecular Simulation Study of Energy Transfer and Dissociation for the N2–N System22
Coordination Geometrical Effect on Ligand-to-Metal Charge Transfer-Dependent Energy Transfer Processes of Luminescent Eu(III) Complexes22
Toward a Holistic Understanding of the Formation and Growth of Atmospheric Molecular Clusters: A Quantum Machine Learning Perspective22
Photoelectron Spectroscopy of Size-Selected Bismuth–Boron Clusters: BiBn (n = 6–8)21
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?21
Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde21
Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range21
Machine Learning Prediction of Electronic Coupling between the Guanine Bases of DNA21
IR Spectroscopic Characterization of H2 Adsorption on Cationic Cun+ (n = 4–7) Clusters21
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems21
Enhanced Two-Photon Absorption of Cross-Conjugated Chalcone Derivatives: Modulation of the Effective π-Conjugated Structure21
Machine Learning of First-Principles Force-Fields for Alkane and Polyene Hydrocarbons21
Plasmon-Resonant Vibrational Sum Frequency Generation of Electrochemical Interfaces: Direct Observation of Carbon Dioxide Electroreduction on Gold21
Fullerene Thermochemical Stability: Accurate Heats of Formation for Small Fullerenes, the Importance of Structural Deformation on Reactivity, and the Special Stability of C6021
Enhanced Diastereocontrol via Strong Light–Matter Interactions in an Optical Cavity21
Nonadiabatic Exciton and Charge Separation Dynamics at Interfaces of Zinc Phthalocyanine and Fullerene: Orientation Does Matter21
Relative Energetics of the Gas Phase Protomers of p-Aminobenzoic Acid and the Effect of Protonation Site on Fragmentation21
IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States21
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 20
A Mechanistic Exploration of Natural Organic Matter Aggregation and Surface Complexation in Smectite Mesopores20
Development of a Multiphase Beryllium Equation of State and Physics-based Variations20
Structural Evolution and Electronic Properties of TaSin–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations20
N-(2-Aminoethyl)-2-(hexylthio) Acetamide-Functionalized Pillar[5]arene for the Selective Detection of l-Trp through Guest-Adaptive Multisupramolecular Interactions20
Pump Slice Amplitudes: A Simple and Robust Method for Connecting Two-Dimensional Infrared and Fourier Transform Infrared Spectra20
Bayesian Probabilistic Analysis of DEER Spectroscopy Data Using Parametric Distance Distribution Models20
Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships20
A Minimal, Adaptive Binning Scheme for Weighted Ensemble Simulations20
Influence of the Solvent Environment on the Ultrafast Relaxation Pathways of a Sunscreen Molecule Diethylamino Hydroxybenzoyl Hexyl Benzoate20
Magnetically Induced Ring-Current Strengths of Planar and Nonplanar Molecules: New Insights from the Pseudo-π Model20
Solid-State Effect Induced Thermally Activated Delayed Fluorescence with Tunable Emission: A Multiscale Study20
Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc20
Organic Thermometers Based on Aggregation of Difluoroboron β-Diketonate Chromophores20
Reactivity of Neutral Tantalum Sulfide Clusters Ta3Sn (n = 0–4) with N220
On the Determination of Halogen Atom Reduction Potentials with Photoredox Catalysts20
Quantitative Detection of Products and Radical Intermediates in Low-Temperature Oxidation of Cyclopentane20
Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups20
Improving Excited-State Potential Energy Surfaces via Optimal Orbital Shapes20
Hydrogen-Bond Topology Is More Important Than Acid/Base Strength in Atmospheric Prenucleation Clusters20
Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional20
Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)20
Controlling Möbius-Type Helicity and the Excited-State Properties of Cumulenes with Carbenes19
A Simple and Efficient Method for Simulating the Electronic Absorption Spectra of Criegee Intermediates: Benchmarking on CH2OO and CH3CHOO19
4n + 2 = 6n? A Geometrical Approach to Aromaticity?19
Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO219
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 CHCl319
Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations19
Symmetrical Graph Neural Network for Quantum Chemistry with Dual Real and Momenta Space19
Bathochromic Shift in the UV–Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations19
Visible, Near-Infrared, and Dual-Range Luminescence Spanning the 4f Series Sensitized by a Gallium(III)/Lanthanide(III) Metallacrown Structure19
Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces19
Are There Only Fold Catastrophes in the Diels–Alder Reaction Between Ethylene and 1,3-Butadiene?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-tetrazocane19
Infrared Spectroscopy of Water and Zundel Cations in Helium Nanodroplets19
F-Halogen Bond: Conditions for Its Existence19
Polymorphism Dependent 9-Phosphoanthracene Derivative Exhibiting Thermally Activated Delayed Fluorescence: A Computational Investigation19
Restriction of Twisted Intramolecular Charge Transfer Enables the Aggregation-Induced Emission of 1-(N,N-Dialkylamino)-naphthalene Derivatives19
Calculations of pKa Values for a Series of Naturally Occurring Modified Nucleobases19
Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry19
Photoelectron Spectroscopy and Density Functional Investigation of the Structural Evolution, Electronic, and Magnetic Properties of CrSin(n= 14–18) Clusters19
Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds19
Electric-Field-Induced Effects on the Dipole Moment and Vibrational Modes of the Centrosymmetric Indigo Molecule19
TADF Parameters in the Solid State: An Easy Way to Draw Wrong Conclusions19
Spatial Contributions to Nuclear Magnetic Shieldings19
Quantum Wave Packet Treatment of Cold Nonadiabatic Reactive Scattering at the State-To-State Level19
Effects of Twisted Intramolecular Charge Transfer Behavior on Excited-State Intramolecular Proton Transfer Reactions of Methyl Benzoate Derivatives in Water Solution19
Chemical Bonding and Electronic Structure of the Early Transition Metal Borides: ScB, TiB, VB, YB, ZrB, NbB, LaB, HfB, TaB, and WB18
Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen18
Conformation of K+(Crown Ether) Complexes Revealed by Ion Mobility–Mass Spectrometry and Ultraviolet Spectroscopy18
Inelastic Scattering of H Atoms from Surfaces18
The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule18
Kinetic Study for Plasma Assisted Cracking of NH3: Approaches and Challenges18
Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation18
Nuclear Spin–Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals18
Structure Elucidation of Menthol-Based Deep Eutectic Solvent using Experimental and Computational Techniques18
Crossed-Beam and Theoretical Studies of the O(3P, 1D) + Benzene Reactions: Primary Products, Branching Fractions, and Role of Intersystem Crossing18
First-Principles Reaction Dynamics beyond Six-Atom Systems18
KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism18
Aromatic Carbonyl and Nitro Compounds as Photosensitizers and Their Photophysical Properties in the Tropospheric Aqueous Phase18
Unusually Large Hydrogen-Bond Cooperativity in Hydrogen Fluoride Clusters, (HF)n,n= 3 to 8, Revealed by the Molecular Tailoring Approach18
Electride Characteristics of Some Binuclear Sandwich Complexes of Alkaline Earth Metals, M25-L)2(M = Be, Mg; L = C5H5, N518
Combination Reactions of Propargyl Radical with Hydroxyl Radical and the Isomerization and Dissociation of trans-Propenal18
Ultracold Sticky Collisions: Theoretical and Experimental Status18
Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model18
Understanding Hyperporphyrin Spectra: TDDFT Calculations on Diprotonated Tetrakis(p-aminophenyl)porphyrin18
Catalysis on Pristine 2D Materials via Dispersion and Electrostatic Interactions18
Photodissociation Dynamics of CH2OO on Multiple Potential Energy Surfaces: Experiment and Theory18
Reaction of Singlet Oxygen with the Ethylene Group: Implications for Electrolyte Stability in Li-Ion and Li-O2 Batteries18
Extension of the Variational Free Energy Profile and Multistate Bennett Acceptance Ratio Methods for High-Dimensional Potential of Mean Force Profile Analysis18
Rovibrational-Specific QCT and Master Equation Study on N2(X1Σg+) + O(3P) and NO(X2Π) + N(4S) Systems in High-Energy Collis18
Controlling the Photostability of Pyrrole with Optical Nanocavities17
Leak-Out Spectroscopy, A Universal Method of Action Spectroscopy in Cold Ion Traps17
Ames-2021 CO2 Dipole Moment Surface and IR Line Lists: Toward 0.1% Uncertainty for CO2 IR Intensities17
Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States17
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection17
Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters17
Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties17
Experimental Study of the Validity of Entangled Two-Photon Absorption Measurements in Organic Compounds17
Angular Goos–Hänchen Shift Sensor Using a Gold Film Enhanced by Surface Plasmon Resonance17
CH3O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water17
Fluorescent Charge-Transfer Excited States in Acceptor Derivatized Thiophene Oligomers17
Experimental and Theoretical Studies of Dimers Stabilized by Two Chalcogen Bonds in the Presence of a N···N Pnicogen Bond17
Koopmans’-Type Theorem in Kohn–Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals17
Insight into the Chemistry of PETN Under Shock Compression Through Ultrafast Broadband Mid-Infrared Absorption Spectroscopy17
Quantum Mechanics/Molecular Mechanics Studies on the Photophysical Mechanism of Methyl Salicylate17
Toward Density-Based and Simultaneous Description of Chemical Bonding and Noncovalent Interactions with Pauli Energy17
Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities17
Assessing the Performance of DFT Functionals for Excited-State Properties of Pyridine-Thiophene Oligomers17
Exchange Spin Coupling from Gaussian Process Regression17
Relationships between Bond Strength and Spectroscopic Quantities in H-Bonds and Related Halogen, Chalcogen, and Pnicogen Bonds17
Physics-Based Computational Protein Design: An Update17
Partition Analysis for Density-Functional Tight-Binding17
Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures17
Theoretical Investigations of Rate Coefficients for H + O3 and HO2 + O Reactions on a Full-Dimensional Potential Energy Surface17
Continuous-Flow Flat Jet Setup for Uniform Pulsed Laser Postprocessing of Colloids17
Direct Grid-Based Nonadiabatic Dynamics on Machine-Learned Potential Energy Surfaces: Application to Spin-Forbidden Processes17
Proximity Effects of Substituents on Halogen Bond Strength17
Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N-Heterocycles with Silane/Germane Groups17
Formation of Phenanthrene via Recombination of Indenyl and Cyclopentadienyl Radicals: A Theoretical Study17
Molecular Anions Perspective17
Anharmonic Frequencies and Spectroscopic Constants of OAlOH and AlOH: Strong Bonding but Unhindered Motion16
Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters16
Electrostatics, Charge Transfer, and the Nature of the Halide–Water Hydrogen Bond16
Thermal Stability of Bis-Tetrazole and Bis-Triazole Derivatives with Long Catenated Nitrogen Chains: Quantitative Insights from High-Level Quantum Chemical Calculations16
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy16
Temperature Dependence of Aqueous-Phase Decomposition of α-Hydroxyalkyl-Hydroperoxides16
Nitrate Photolysis in Mixed Sucrose–Nitrate–Sulfate Particles at Different Relative Humidities16
Revisiting the Bonding Scenario of Two Donor Ligand Stabilized C2 Species16
Revisiting the Extended X-ray Absorption Fine Structure Fitting Procedure through a Machine Learning-Based Approach16
Experimental and Theoretical Study on the Stability of CL-20-Based Host–Guest Energetic Materials16
Important Oxidants and Their Impact on the Environmental Effects of Aerosols16
Atmospheric Fate of the CH3SOO Radical from the CH3S + O2 Equilibrium16
Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities16
Magnetic Characterization of the Infinitene Molecule16
Cyclo[n]carbons Form Strong N → C Dative/Covalent Bonds with Piperidine16
Molecular and Spectroscopic Insights into a Metal Salt-Based Deep Eutectic Solvent: A Combined Quantum Theory of Atoms in Molecules, Noncovalent Interaction, and Density Functional Theory Study16
Double-Ring Epimerization in the Biosynthesis of Clavulanic Acid16
Spectroscopy of OSSO and Other Sulfur Compounds Thought to be Present in the Venus Atmosphere16
Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes16
Theoretical Study of the Reaction of Hydrogen Atoms with Three Pentene Isomers: 2-Methyl-1-butene, 2-Methyl-2-butene, and 3-Methyl-1-butene16
Intersystem Crossing in Boron-Based Donor–Spiro–Acceptor Organic Chromophore: A Detailed Theoretical Study16
Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics16
Dynamics of Liquid–Liquid Phase Separation in Submicrometer Aerosol16
Impact of Adsorbed Water on the Interaction of Limonene with Hydroxylated SiO2: Implications of π-Hydrogen Bonding for Surfaces in Humid Environments16
Bridge Resonance Effects in Singlet Fission16