Journal of Physical Chemistry A

Papers
(The median citation count of Journal of Physical Chemistry A is 2. 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 2020-03-01 to 2024-03-01.)
ArticleCitations
Bayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models106
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules101
Stiff-PINN: Physics-Informed Neural Network for Stiff Chemical Kinetics95
How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments69
An Aromatic Universe–A Physical Chemistry Perspective60
Autonomous Discovery of Unknown Reaction Pathways from Data by Chemical Reaction Neural Network60
A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra58
Why and When Is Electrophilicity Minimized? New Theorems and Guiding Rules52
Theoretical Characterizations of TADF Materials: Roles of ΔG and the Singlet–Triplet Excited States Interconversion51
Machine Learning for Absorption Cross Sections50
Aromatics and Cyclic Molecules in Molecular Clouds: A New Dimension of Interstellar Organic Chemistry50
Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset49
First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride49
Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches49
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions48
Mercury Isotope Fractionation during the Photochemical Reduction of Hg(II) Coordinated with Organic Ligands48
Bayesian Machine Learning Approach to the Quantification of Uncertainties on Ab Initio Potential Energy Surfaces47
Exact Solution of Kinetic Analysis for Thermally Activated Delayed Fluorescence Materials46
Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System Size45
Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electr45
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods45
Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics43
On the Rate Constant for NH2+HO2 and Third-Body Collision Efficiencies for NH2+H(+M) and NH2+NH2(+M)42
Molecular and Spectroscopic Insights of a Choline Chloride Based Therapeutic Deep Eutectic Solvent42
Ground State Energy Functional with Hartree–Fock Efficiency and Chemical Accuracy41
Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX)40
Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting40
Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance40
Observing Hot Spot Formation in Individual Explosive Crystals Under Shock Compression40
On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations39
Water–Air Interfaces as Environments to Address the Water Paradox in Prebiotic Chemistry: A Physical Chemistry Perspective38
Exhaustive Product Analysis of Three Benzene Discharges by Microwave Spectroscopy38
Multifidelity Statistical Machine Learning for Molecular Crystal Structure Prediction38
Solvent-Regulated Fluorimetric Differentiation of Al3+ and Zn2+ Using an AIE-Active Single Sensor37
Wide-Field Fluorescence Lifetime Imaging of Single Molecules37
Explicit Multielement Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems36
Machine-Learning Assisted Screening of Energetic Materials36
Twisted Intramolecular Charge Transfer (TICT) Controlled by Dimerization: An Overlooked Piece of the TICT Puzzle35
Bond Dissociation Energy of Peroxides Revisited35
Double Bonds Are Key to Fast Unimolecular Reactivity in First-Generation Monoterpene Hydroxy Peroxy Radicals35
Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations35
Computational Protocol To Predict Anti-Kasha Emissions: The Case of Azulene Derivatives35
Highly Sensitive SERS Detection of Neonicotinoid Pesticides. Complete Raman Spectral Assignment of Clothianidin and Imidacloprid34
Impact of Quantum Chemistry Parameter Choices and Cluster Distribution Model Settings on Modeled Atmospheric Particle Formation Rates34
Machine Learning Quantum Reaction Rate Constants34
Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n = 3 to 834
Sensing Mechanism of a Fluorescent Probe for Cysteine: Photoinduced Electron Transfer and Invalidity of Excited-State Intramolecular Proton Transfer34
A Perspective on Deep Learning for Molecular Modeling and Simulations34
Machine Learning K-Means Clustering Algorithm for Interpolative Separable Density Fitting to Accelerate Hybrid Functional Calculations with Numerical Atomic Orbitals34
Unravelling the Keto–Enol Tautomer Dependent Photochemistry and Degradation Pathways of the Protonated UVA Filter Avobenzone34
Quantum Mechanical Modeling of Reaction Rate Acceleration in Microdroplets33
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices33
Data-Inspired and Physics-Driven Model Reduction for Dissociation: Application to the O2 + O System33
Reactivity Dynamics32
Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods32
How Do Electrostatic Perturbations of the Protein Affect the Bifurcation Pathways of Substrate Hydroxylation versus Desaturation in the Nonheme Iron-Dependent Viomycin Biosynthesis Enzyme?32
Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR) for Multivariate Function Representation: Application to Molecular Potential Energy Surfaces32
Interplay of Open-Shell Spin-Coupling and Jahn–Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy31
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 Functionals31
Balancing Charge Transfer and Frenkel Exciton Coupling Leads to Excimer Formation in Molecular Dimers: Implications for Singlet Fission31
Role of Charge Transfer in Halogen Bonding30
Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions30
Substituent Effects on Excited-State Intramolecular Proton Transfer Reaction of 2-Aryloxazoline Derivatives30
Experimental Evidence of Dioxole Unimolecular Decay Pathway for Isoprene-Derived Criegee Intermediates30
Probing Sulfur Chemical and Electronic Structure with Experimental Observation and Quantitative Theoretical Prediction of Kα and Valence-to-Core Kβ X-ray Emission Spectroscopy30
F12-TZ-cCR: A Methodology for Faster and Still Highly Accurate Quartic Force Fields30
Adsorption Mechanism of Methylene Blue by Graphene Oxide-Shielded Mg–Al-Layered Double Hydroxide From Synthetic Wastewater30
Lattice Thermal Conductivity Prediction Using Symbolic Regression and Machine Learning30
Chemistry and Photochemistry of Pyruvic Acid at the Air–Water Interface29
The Bond Dissociation Energy of the N–O Bond29
Diabatic States of Molecules29
Tuplewise Material Representation Based Machine Learning for Accurate Band Gap Prediction28
Photophysical Properties and Electronic Structure of Zinc(II) Porphyrins Bearing 0–4 meso-Phenyl Substituents: Zinc Porphine to Zinc Tetraphenylporphyrin (ZnTPP)28
Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case28
Highly Efficient Adsorption and Reduction of Cr(VI) Ions by a Core–Shell Fe3O4@UiO-66@PANI Composite28
Quantum-Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-hydrogen Atoms28
The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena27
Quantifications and Applications of Relative Fisher Information in Density Functional Theory27
Aromaticity of Even-Number Cyclo[n]carbons (n = 6–100)27
Efficient Construction of Excited-State Hessian Matrices with Machine Learning Accelerated Multilayer Energy-Based Fragment Method27
A Machine Learning Approach for Rate Constants. II. Clustering, Training, and Predictions for the O(3P) + HCl → OH + Cl Reaction27
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems27
Ultrafast Proton Transfer Dynamics on the Repulsive Potential of the Ethanol Dication: Roaming-Mediated Isomerization versus Coulomb Explosion27
Extending the Applicability of the Semi-experimental Approach by Means of “Template Molecule” and “Linear Regression” Models on Top of DFT Computations27
Microscopic Molecular Insights into Hydrate Formation and Growth in Pure and Saline Water Environments27
Hybrid Structure of Ionic Liquid and TiO2 Nanoclusters for Efficient Hydrogen Evolution Reaction26
Chemical Shift Tensors of Cimetidine Form A Modeled with Density Functional Theory Calculations: Implications for NMR Crystallography26
Continuous Pyrolysis Microreactors: Hot Sources with Little Cooling? New Insights Utilizing Cation Velocity Map Imaging and Threshold Photoelectron Spectroscopy26
Long-Lived Local Triplet Excited State and Charge Transfer State of 4,4′-Dimethoxy Triphenylamine-BODIPY Compact Electron Donor/Acceptor Dyads26
Spectral Tuning and Photoisomerization Efficiency in Push–Pull Azobenzenes: Designing Principles26
Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds26
Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Kinetics and Equilibria25
A Search for Heterocycles in GOTHAM Observations of TMC-125
Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole-Conducting Organic Materials25
Anharmonic Frequencies of (MO)2 and Related Hydrides for M = Mg, Al, Si, P, S, Ca, and Ti and Heuristics for Predicting Anharmonic Corrections of Inorganic Oxides25
Novel Computer Architectures and Quantum Chemistry25
Adsorption and Activation of CO2 on Small-Sized Cu–Zr Bimetallic Clusters25
Manipulation of Diatomic Molecules with Oriented External Electric Fields: Linear Correlations in Atomic Properties Lead to Nonlinear Molecular Responses24
Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory24
Exploring the Absorption Spectrum of Simulated Water from MHz to Infrared24
Table-Top X-ray Spectroscopy of Benzene Radical Cation24
Pnicogen Bonds Pairing Anionic Lewis Acid with Neutral and Anionic Bases24
Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores24
Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet24
Comparing Reaction Routes for 3(RO···OR′) Intermediates Formed in Peroxy Radical Self- and Cross-Reactions24
Quenching of Singlet Oxygen by Carotenoids via Ultrafast Superexchange Dynamics24
Tandem Catalysts for Polyethylene Upcycling: A Simple Kinetic Model23
Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy23
An On-the-Fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems23
String Method with Swarms-of-Trajectories, Mean Drifts, Lag Time, and Committor23
Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms23
Symmetry-Breaking Charge Separation in Phenylene-Bridged Perylenediimide Dimers23
Vibronic Coupling Effect on the Vibrationally Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD23
Unimolecular Reactions Following Indoor and Outdoor Limonene Ozonolysis23
Fates of Organic Hydroperoxides in Atmospheric Condensed Phases23
Incorporating Solution-Processed Mesoporous WO3 as an Interfacial Cathode Buffer Layer for Photovoltaic Applications23
Organocatalysis by Halogen, Chalcogen, and Pnictogen Bond Donors in Halide Abstraction Reactions: An Alternative to Hydrogen Bond-Based Catalysis23
Atom Assisted Photochemistry in Optical Cavities23
Thermal Decomposition Mechanism and Fire-Extinguishing Performance of trans-1,1,1,4,4,4-Hexafluoro-2-butene: A Potential Candidate for Halon Substitutes23
Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems22
Multireference Description of Nickel–Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis22
Photophysical Properties of Benzophenone-Based TADF Emitters in Relation to Their Molecular Structure22
Role of Nonvalence States in the Ultrafast Dynamics of Isolated Anions22
Comprehensive Benchmark Results for the Accuracy of Basis Sets for Anharmonic Molecular Vibrations22
Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet–Triplet Gaps22
Unveiling the Physics Behind Hybrid Functionals22
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes22
Multiscale Reweighted Stochastic Embedding: Deep Learning of Collective Variables for Enhanced Sampling21
Simpler is Better: How Linear Prediction Tasks Improve Transfer Learning in Chemical Autoencoders21
Coordination Geometrical Effect on Ligand-to-Metal Charge Transfer-Dependent Energy Transfer Processes of Luminescent Eu(III) Complexes21
Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls21
Effective Electron Temperature Measurement Using Time-Resolved Anti-Stokes Photoluminescence21
Molecule Identification with Rotational Spectroscopy and Probabilistic Deep Learning21
Femtosecond Transient Absorption Microscopy of Singlet Exciton Motion in Side-Chain Engineered Perylene-Diimide Thin Films21
State-Dependent Photochemical and Photophysical Behavior of Dithiolate Ester and Trithiocarbonate Reversible Addition–Fragmentation Chain Transfer Polymerization Agents21
Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde21
Calculating Reliable Gibbs Free Energies for Formation of Gas-Phase Clusters that Are Critical for Atmospheric Chemistry: (H2SO4)321
Large Inverted Singlet–Triplet Energy Gaps Are Not Always Favorable for Triplet Harvesting: Vibronic Coupling Drives the (Reverse) Intersystem Crossing in Heptazine Derivatives21
Oxidation of Phenolic Aldehydes by Ozone and Hydroxyl Radicals at the Air–Water Interface21
Using Mie Scattering to Determine the Wavelength-Dependent Refractive Index of Polystyrene Beads with Changing Temperature21
Thermodynamic Signatures of the Origin of Anti-Hofmeister Selectivity for Phosphate at Aqueous Interfaces21
Solvent Effects on Thiol–Ene Kinetics and Reactivity of Carbon and Sulfur Radicals21
Aqueous-Phase Decomposition of Isoprene Hydroxy Hydroperoxide and Hydroxyl Radical Formation by Fenton-like Reactions with Iron Ions21
Predicting Drug–Target Interactions with Deep-Embedding Learning of Graphs and Sequences21
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 Set20
N-(2-Aminoethyl)-2-(hexylthio) Acetamide-Functionalized Pillar[5]arene for the Selective Detection of l-Trp through Guest-Adaptive Multisupramolecular Interactions20
Bayesian Probabilistic Analysis of DEER Spectroscopy Data Using Parametric Distance Distribution Models20
Acoustic Vibrations of Al Nanocrystals: Size, Shape, and Crystallinity Revealed by Single-Particle Transient Extinction Spectroscopy20
Influence of the Solvent Environment on the Ultrafast Relaxation Pathways of a Sunscreen Molecule Diethylamino Hydroxybenzoyl Hexyl Benzoate20
On Electronegativity, Hardness, and Reactivity Descriptors: A New Property-Oriented Basis Set20
Highly Conjugated, Fused-Ring, Quadrupolar Organic Chromophores with Large Two-Photon Absorption Cross-Sections in the Near-Infrared20
Branching Ratios, Radiative Lifetimes, and Transition Dipole Moments for YbOH20
Data Science Approach to Estimate Enthalpy of Formation of Cyclic Hydrocarbons20
Interplay between Förster and Dexter Energy Transfer Rates in Isomeric Donor–Bridge–Acceptor Systems20
Molecular Design of Heptazine-Based Photocatalysts: Effect of Substituents on Photocatalytic Efficiency and Photostability20
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)20
Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions20
Toward a Holistic Understanding of the Formation and Growth of Atmospheric Molecular Clusters: A Quantum Machine Learning Perspective20
Thermochemistry and Initial Decomposition Pathways of Triazole Energetic Materials20
IR Spectroscopic Characterization of H2 Adsorption on Cationic Cun+ (n = 4–7) Clusters19
State-to-State Master Equation and Direct Molecular Simulation Study of Energy Transfer and Dissociation for the N2–N System19
Fullerene Thermochemical Stability: Accurate Heats of Formation for Small Fullerenes, the Importance of Structural Deformation on Reactivity, and the Special Stability of C6019
Restriction of Twisted Intramolecular Charge Transfer Enables the Aggregation-Induced Emission of 1-(N,N-Dialkylamino)-naphthalene Derivatives19
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
Hydrogen-Bond Topology Is More Important Than Acid/Base Strength in Atmospheric Prenucleation Clusters19
A Mechanistic Exploration of Natural Organic Matter Aggregation and Surface Complexation in Smectite Mesopores19
Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)19
Are There Only Fold Catastrophes in the Diels–Alder Reaction Between Ethylene and 1,3-Butadiene?19
Experimental and Theoretical Photoemission Study of Indole and Its Derivatives in the Gas Phase19
Dissection of the Origin of π-Holes and the Noncovalent Bonds in Which They Engage19
A Minimal, Adaptive Binning Scheme for Weighted Ensemble Simulations19
Enhanced Two-Photon Absorption of Cross-Conjugated Chalcone Derivatives: Modulation of the Effective π-Conjugated Structure19
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
Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry19
Covariance-Map Imaging: A Powerful Tool for Chemical Dynamics Studies19
Enhanced Intersystem Crossing and Transient Electron Spin Polarization in a Photoexcited Pentacene–Trityl Radical19
Automated Tip Conditioning for Scanning Tunneling Spectroscopy19
Computing the Fukui Function in Solid-State Chemistry: Application to Alkaline Earth Oxides Bulk and Surfaces19
IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States19
Heavy Particle Impact Vibrational Excitation and Dissociation Processes in CO219
Machine-Learning Coupled Cluster Properties through a Density Tensor Representation19
Reactivity of Neutral Tantalum Sulfide Clusters Ta3Sn (n = 0–4) with N219
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?18
Impact of pH and NaCl and CaCl2 Salts on the Speciation and Photochemistry of Pyruvic Acid in the Aqueous Phase18
Cycloaddition Reactions between H2C = CHR (R = H, CN, CH3) and a Cyclic P/B Frustrated Lewis Pair: A DFT Study18
Machine Learning Prediction of Electronic Coupling between the Guanine Bases of DNA18
Machine Learning of First-Principles Force-Fields for Alkane and Polyene Hydrocarbons18
Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional18
Enhanced Diastereocontrol via Strong Light–Matter Interactions in an Optical Cavity18
The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids18
Symmetrical Graph Neural Network for Quantum Chemistry with Dual Real and Momenta Space18
Solid-State Effect Induced Thermally Activated Delayed Fluorescence with Tunable Emission: A Multiscale Study18
Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells18
Hypericin: Single Molecule Spectroscopy of an Active Natural Drug18
4n + 2 = 6n? A Geometrical Approach to Aromaticity?18
Photoelectron Spectroscopy of Size-Selected Bismuth–Boron Clusters: BiBn (n = 6–8)18
Quantitative Detection of Products and Radical Intermediates in Low-Temperature Oxidation of Cyclopentane18
Interpolative Separable Density Fitting Decomposition for Accelerating Hartree–Fock Exchange Calculations within Numerical Atomic Orbitals18
Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study18
Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range18
CLS Next Gen: Accurate Frequency–Frequency Correlation Functions from Center Line Slope Analysis of 2D Correlation Spectra Using Artificial Neural Networks18
A Simple and Efficient Method for Simulating the Electronic Absorption Spectra of Criegee Intermediates: Benchmarking on CH2OO and CH3CHOO18
Plasmon-Resonant Vibrational Sum Frequency Generation of Electrochemical Interfaces: Direct Observation of Carbon Dioxide Electroreduction on Gold18
Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems18
Infrared Spectroscopy of Water and Zundel Cations in Helium Nanodroplets17
Revealing the Real Size of a Porphyrin Molecule with Quantum Confinement Probing via Temperature-Dependent Photoluminescence Spectroscopy17
Pragmatic Solution for a Fully E,J-Resolved Master Equation17
Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations17
Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation17
Perylene-Monoimides: Singlet Fission Down-Conversion Competes with Up-Conversion by Geminate Triplet–Triplet Recombination17
Improving Excited-State Potential Energy Surfaces via Optimal Orbital Shapes17
Rovibrational-Specific QCT and Master Equation Study on N2(X1Σg+) + O(3P) and NO(X2Π) + N(4S) Systems in High-Energy Collis17
Quantum Mechanics/Molecular Mechanics Studies on the Photophysical Mechanism of Methyl Salicylate17
Conformation of K+(Crown Ether) Complexes Revealed by Ion Mobility–Mass Spectrometry and Ultraviolet Spectroscopy17
Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The “Hidden” Routes to Cresols and Benzaldehyde17
A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra17
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 CHCl317
Catalysis on Pristine 2D Materials via Dispersion and Electrostatic Interactions17
F-Halogen Bond: Conditions for Its Existence17
Formation of Phenanthrene via Recombination of Indenyl and Cyclopentadienyl Radicals: A Theoretical Study17
Using Machine Learning to Predict the Dissociation Energy of Organic Carbonyls17
Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups17
Machine Learning Interatomic Potentials and Long-Range Physics17
Density Functional Theory and Information-Theoretic Approach Study on the Origin of Homochirality in Helical Structures17
Insight into the Chemistry of PETN Under Shock Compression Through Ultrafast Broadband Mid-Infrared Absorption Spectroscopy17
Direct Grid-Based Nonadiabatic Dynamics on Machine-Learned Potential Energy Surfaces: Application to Spin-Forbidden Processes17
Effect of Vibronic Coupling on Correlated Triplet Pair Formation in the Singlet Fission Process of Linked Tetracene Dimers17
Reaction Rates in Nitromethane under High Pressure from Density Functional Tight Binding Molecular Dynamics Simulations17
Proximity Effects of Substituents on Halogen Bond Strength17
Spatial Contributions to Nuclear Magnetic Shieldings17
Nonadiabatic Exciton and Charge Separation Dynamics at Interfaces of Zinc Phthalocyanine and Fullerene: Orientation Does Matter17
Magnetically Induced Ring-Current Strengths of Planar and Nonplanar Molecules: New Insights from the Pseudo-π Model17
Nuclear Spin–Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals17
Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties17
Electride Characteristics of Some Binuclear Sandwich Complexes of Alkaline Earth Metals, M25-L)2(M = Be, Mg; L = C5H5, N517
Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds17
Electric-Field-Induced Effects on the Dipole Moment and Vibrational Modes of the Centrosymmetric Indigo Molecule17
Partition Analysis for Density-Functional Tight-Binding16
Visible, Near-Infrared, and Dual-Range Luminescence Spanning the 4f Series Sensitized by a Gallium(III)/Lanthanide(III) Metallacrown Structure16
Controlling Möbius-Type Helicity and the Excited-State Properties of Cumulenes with Carbenes16
Nonadiabatic Dynamics Simulations on Early-Time Photochemistry of Spirobenzopyran16
Leak-Out Spectroscopy, A Universal Method of Action Spectroscopy in Cold Ion Traps16
Theoretical Investigations of Rate Coefficients for H + O3 and HO2 + O Reactions on a Full-Dimensional Potential Energy Surface16
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection16
Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model16
Organic Thermometers Based on Aggregation of Difluoroboron β-Diketonate Chromophores16
Reactive, Inelastic, and Dissociation Processes in Collisions of Atomic Nitrogen with Molecular Oxygen16
Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States16
Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships16
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