| Theoretical Insights Into the Excited State Double Proton Transfer Mechanism of Deep Red Pigment Alkannin |
43 |
| Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D revDOD-PBE-D and DOD-SCAN-D4 |
42 |
| Singlet Oxygen Reactivity with Carbonate Solvents Used for Li-Ion Battery Electrolytes |
24 |
| Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties |
24 |
| Exploration of Reaction Pathways and Chemical Transformation Networks |
22 |
| Methylammonium Cation Dynamics in Methylammonium Lead Halide Perovskites: A Solid-State NMR Perspective |
21 |
| Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality |
19 |
| Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin |
18 |
| Visualizations of Electric and Magnetic Interactions in Electronic Circular Dichroism and Raman Optical Activity |
18 |
| Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches |
18 |
| Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach |
18 |
| Thermal Decomposition Mechanism of CL-20 at Different Temperatures by ReaxFF Reactive Molecular Dynamics Simulations |
18 |
| Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction |
17 |
| Role of pH in Aerosol Processes and Measurement Challenges |
17 |
| Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional |
16 |
| Unimolecular Reactions of Peroxy Radicals Formed in the Oxidation of alpha-Pinene and beta-Pinene by Hydroxyl Radicals |
16 |
| Identifying Collisions of Various Molecularities in Molecular Dynamics Simulations |
16 |
| Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes |
16 |
| Molecular-Level Understanding of Synergistic Effects in Sulfuric Acid-Amine-Ammonia Mixed Clusters |
15 |
| Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange-Correlation Functionals: The MOBH35 Benchmark Database |
15 |
| Effect of Ammonia and Formic Acid on the OH center dot + HCl Reaction in the Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways |
15 |
| Catalytic CO Oxidation by Gas-Phase Metal Oxide Clusters |
15 |
| The Importance of Peroxy Radical Hydrogen-Shift Reactions in Atmospheric Isoprene Oxidation |
14 |
| A Robust Machine Learning Algorithm for the Prediction of Methane Adsorption in Nanoporous Materials |
14 |
| Hydration of Atmospheric Molecular Clusters: A New Method for Systematic Configurational Sampling |
14 |
| Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers |
14 |
| Modifying the Nonradiative Decay Dynamics through Conical Intersections via Collective Coupling to a Cavity Mode |
14 |
| Influence of Ammonia and Water on the Fate of Sulfur Trioxide in the Troposphere: Theoretical Investigation of Sulfamic Acid and Sulfuric Acid Formation Pathways |
14 |
| Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation |
14 |
| Understanding the Selective-Sensing Mechanism of Al3+ Cation by a Chemical Sensor Based on Schiff Base: A Theoretical Approach |
13 |
| An Extended Computational Study of Criegee Intermediate-Alcohol Reactions |
13 |
| Study of Atmospheric Pressure Chemical Ionization Mechanism in Corona Discharge Ion Source with and without NH3 Dopant by Ion Mobility Spectrometry combined with Mass Spectrometry: A Theoretical and Experimental Study |
13 |
| Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry |
13 |
| New Developments in Semiclassical Transition-State Theory |
12 |
| Effects of Naphthyl Connectivity on the Photophysics of Compact Organic Charge-Transfer Photoredox Catalysts |
12 |
| Theoretical Descriptors of Electrides |
12 |
| Sb-121/123 Nuclear Quadrupole Resonance Spectroscopy: Characterization of Non-Covalent Pnictogen Bonds and NQR Crystallography |
12 |
| Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks |
12 |
| Mechanistic and Kinetic Investigations on the Thermal Unimolecular Reaction of Heptafluoroisobutyronitrile |
12 |
| CO2 Reduction on an Iron-Porphyrin Center: A Computational Study |
12 |
| Rapid Aqueous-Phase Hydrolysis of Ester Hydroperoxides Arising from Criegee Intermediates and Organic Acids |
12 |
| DFTB-Assisted Global Structure Optimization of 13-and 55-Atom Late Transition Metal Clusters |
12 |
| AIR-Chem: Authentic Intelligent Robotics for Chemistry |
12 |
| Isoprene-Derived Organosulfates: Vibrational Mode Analysis by Raman Spectroscopy, Acidity-Dependent Spectral Modes, and Observation in Individual Atmospheric Particles |
12 |
| Machine Learning for Predicting Electron Transfer Coupling |
11 |
| Quantum Chemical Calculation of pK(a)s of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution |
11 |
| Reexamination of NICS pi,zz: Height Dependence, Off-Center Values, and Integration |
11 |
| Configurational Sampling of Noncovalent (Atmospheric) Molecular Clusters: Sulfuric Acid and Guanidine |
11 |
| Weak Interactions Get Strong: Synergy between Tetrel and Alkaline-Earth Bonds |
11 |
| Detection of Aliphatically Bridged Multi-Core Polycyclic Aromatic Hydrocarbons in Sooting Flames with Atmospheric-Sampling High-Resolution Tandem Mass Spectrometry |
11 |
