Dynamics, kinetics, environmental chemistry, spectroscopy, structure, theory
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Characteristic Substituent Effect Model for the Infrared Intensities of the X 2 CY (X = H, F, Cl, Br; Y = O, S) Molecules.
127:3114-3122.
2023-01-01
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Chirality of Alanine Molecules in Water Solvent: A Theoretical Perspective.
127:3096-3103.
2023-01-01
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Comprehensive Automated Routine Implementation, Validation, and Benchmark of the Anisotropic Force Field (AUA4) Using Python and GROMACS.
127:1555-1563.
2023-01-01
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Contribution of Hyperconjugation and Inductive Effects to the Pseudo -anomeric Effect in 4-Substituted Methoxycyclohexanes.
127:724-728.
2023-01-01
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Electronic State Spectroscopy of Nitromethane and Nitroethane.
127:1445-1457.
2023-01-01
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Hydrogen-Bonding Interactions of Malic Acid with Common Atmospheric Bases.
127:3551-3559.
2023-01-01
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Low Energy Isomers and Infrared Spectra Simulations of C H N, C H N, and C H N and Related Ions.
127:2481-2488.
2023-01-01
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Low-Energy Electron and Positron Scattering by para -Difluorobenzene.
127:6486-6494.
2023-01-01
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Phosphine Reactivity and Its Implications for Pyrolysis Experiments and Astrochemistry.
127:1000-1012.
2023-01-01
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Photoabsorption of Microhydrated Naphthalene and Its Cyano-Substituted Derivatives: Probing Prereactive Models for Photodissociation in Molecular Clouds.
127:4317-4327.
2023-01-01
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Protonated and Sodiated Cyclophosphamide Fragmentation Pathways Evaluation by Infrared Multiple Photon Dissociation Spectroscopy.
5152-5161.
2023-01-01
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Revisiting the Spectrum of Co(CN) : The Role of Correlation, Solvation, and Vibronic and Spin-Orbit Couplings.
127:3200-3209.
2023-01-01
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The Importance of the Density Functional Theory Exchange-Correlation Hartree-Fock Term in Magnetic Resonance: Application to an Aqueous Environment.
127:619-626.
2023-01-01
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Time-Dependent Density-Functional Theory for Determining the Electron-Capture Cross Section for Protons Impacting on Atoms and Molecules.
127:2453-2459.
2023-01-01
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Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems.
126:9313-9331.
2022-01-01
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Binding Energy of Triplet Excitons in Nonfullerene Acceptors: The Effects of Fluorination and Chlorination.
1:1393-1402.
2022-01-01
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Bromine Substitution Effect on Structure, Reactivity, and Linear and Third-Order Nonlinear Optical Properties of 2,3-Dimethoxybenzaldehyde.
126:7852-7863.
2022-01-01
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Comment on -Calculation of Solid-Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics-.
126:1782-1783.
2022-01-01
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Computational Prediction of Tc-99 NMR Chemical Shifts in Technetium Complexes with Radiopharmaceutical Applications.
126:5434-5448.
2022-01-01
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Elastic Electron Scattering by Diborane(6) and Diborane(4) Molecules.
126:6710-6718.
2022-01-01
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Growing Mechanism of Polysulfides and Elemental Sulfur Formation: Implications to Hindered Chalcopyrite Dissolution.
126:1660-1665.
2022-01-01
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Homogeneous Catalytic CO Hydrogenation by [Fe]-Hydrogenase Bioinspired Complexes: A Computational Study.
126:2082-2090.
2022-01-01
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Infrared Spectroscopic Study on Swift-Ion Irradiation of Solid N 2 O-H 2 O Samples: Synthesis of N-O Bearing Species in Astrophysical Ices.
10:2007-2017.
2022-01-01
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Low Energy Positron Scattering by F and F 2.
126:7901-7915.
2022-01-01
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Low-Energy Electron Interactions with Resveratrol and Resorcinol: Anion States and Likely Dissociation Pathways.
126:7667-7674.
2022-01-01
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Low-Energy Positron Scattering by Pyridine and Aniline.
126:7924-7929.
2022-01-01
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Low-Temperature Infrared Spectra and Ultraviolet-Induced Rotamerization of 5-Chlorosalicylaldehyde.
126:5148-5159.
2022-01-01
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Modeling the First-Order Molecular Hyperpolarizability Dispersion from Experimentally Obtained One- and Two-Photon Absorption.
1:2152-2159.
2022-01-01
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On Electron Pair Rearrangements in Photochemical Reactions: 1,3-Cyclohexadiene Ring Opening.
126:395-405.
2022-01-01
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Perfluoropropionic Acid-Driven Nucleation of Atmospheric Molecules under Ambient Conditions.
126:8449-8458.
2022-01-01
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Prenol as a Next-Generation Biofuel or Additive: A Comprehension of the Hydrogen Abstraction Reactions by a H Atom.
126:4791-4800.
2022-01-01
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Quasiclassical Trajectory Study of the Si + SH Reaction on an Accurate Double Many-Body Expansion Potential Energy Surface.
126:3555-3568.
2022-01-01
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Reply to the -Comment on `On the Accuracy of the Direct Method to Calculate p from Electronic Structure Calculations?-.
126:650-651.
2022-01-01
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Sensitivity Analysis in the Microkinetic Description of Electrocatalytic Reactions.
126:2746-2749.
2022-01-01
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Tailoring the Intersystem Crossing and Triplet Dynamics of Free-Base Octaalkyl-β-oxo-Substituted Porphyrins: Competing Effects of Spin-Vibronic and NH Tautomerism Relaxation Channels.
126:2522-2531.
2022-01-01
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The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena.
126:8781-8798.
2022-01-01
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Theoretical Model of Polarization Effects on Third-Order NLO Properties of the Stilbazolium Derivative Crystal.
1:1-8909.
2022-01-01
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AC/DC Analysis: Broad and Comprehensive Approach to Analyze Infrared Intensities at the Atomic Level.
125:3219-3229.
2021-01-01
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Ab Initio Study of CO 2 Activation on Pristine and Fe-Decorated WS 2 Nanoflakes.
125:7769-7777.
2021-01-01
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Ab initio Modeling of Multi-Wall: a general algorithm first applied to carbon nanotubes.
125:4003.
2021-01-01
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Accurate Atom-Dipole Interaction Model for Prediction of Electro-optical Properties: From van der Waals Aggregates to Covalently Bonded Clusters.
125:4152-4159.
2021-01-01
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Are There Only Fold Catastrophes in the Diels-Alder Reaction Between Ethylene and 1,3-Butadiene?.
125:5152-5165.
2021-01-01
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Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches.
125:198.
2021-01-01
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Characterization of Large-Amplitude Motions and Hydrogen Bonding Interactions in the Thiophene-Water Complex by Rotational Spectroscopy.
125:3425-3431.
2021-01-01
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Elastic Positron Collisions with 1,1-Difluoroethylene.
125:6949-6953.
2021-01-01
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Electrostatics Explains the Reverse Lewis Acidity of BH 3 and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies.
125:8615-8625.
2021-01-01
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Formation of Dimethyl Carbonate from CO 2 and Methanol Catalyzed by Me 2 SnO: A Density Functional Theory Approach.
125:2413-2424.
2021-01-01
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Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives.
125:5499-5508.
2021-01-01
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OH Kinetics with a Range of Nitrogen-Containing Compounds: -Methylformamide, -Butylamine, and -Methyl-propane Diamine.
125:10439-10450.
2021-01-01
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Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations.
125:10657-10666.
2021-01-01
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Photochemistry of Monohydrated Chloromethane: Formation of Free and Hydrated Cl - and CH 3 + Ions from a Solvent-Shared Semi-Ion-Pair.
125:8603-8614.
2021-01-01
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Photoinduced Intramolecular Electron Transfer in Phenylene Ethynylene Naphthalimide Oligomers.
125:3863-3873.
2021-01-01
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Quantum and Classical Dynamics of the N( D) + N Reaction on Its Ground Doublet State N (1 A-) Potential Energy Surface.
125:5650-5660.
2021-01-01
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Size and Velocity Distribution of Negatively Charged Helium Nanodroplets.
125:7662-7669.
2021-01-01
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Stability Changes in Iridium Nanoclusters via Monoxide Adsorption: A DFT Study within the van der Waals Corrections.
125:4805-4818.
2021-01-01
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Substituent Effects on the Quantum Interference of Two-Center One-Electron Bonds: [B X ] (X = H, F, Cl, CN, OH, CH , and OCH ).
125:4558-4564.
2021-01-01
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Vibrational Spectra of Atmospherically Relevant Hydrogen-Bonded MSA···(H 2 SO 4 ) n ( n = 1-3) Clusters.
125:8791-8802.
2021-01-01
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A Theoretical Assessment of Spin and Charge States in Binuclear Cobalt?Ruthenium Complexes: Implications for a Creutz?Taube Model Ion Separated by a C60-Derivative Bridging Ligand.
124:10826-10837.
2020-01-01
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Ab Initio QM/MM Simulation of Ferrocene Homogeneous Electron-Transfer Reaction.
125:25-33.
2020-01-01
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Accurate Potential Energy Surface for Quartet State HN 2 and Interplay of N( 4 S)+NH(X- 3 Σ − ) versus H+N 2 (A 3 Σ + u ) Reactions.
124:781-789.
2020-01-01
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Are DFT Methods Able to Predict Reduction Potentials of Ruthenium Nitrosyl Complexes Accurately?.
124:6186-6192.
2020-01-01
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Atmospherically Relevant Hydrogen-Bonded Interactions between Methanesulfonic Acid and H 2 SO 4 Clusters: A Computational Study.
124:11072-11085.
2020-01-01
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Conformational Analysis of 5,4--Dihydroxy-7,5-,3--trimethoxyisoflavone in Solution Using 1 H NMR: A Density Functional Theory Approach.
124:5182-5193.
2020-01-01
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Conformational isomerism of 3-chalcogenomethyl- N -methyl-2-pyrrolidinones: insights from NMR spectroscopy and molecular modeling.
1:1-8518.
2020-01-01
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Conformers of Allyl Isothiocyanate: A Combined Microwave Spectroscopy and Computational Study.
124:3876-3885.
2020-01-01
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Cross Sections and Asymmetry Parameters for Formic Acid in the Vacuum-Ultraviolet Energy Range.
124:6478-6485.
2020-01-01
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Crystal Field Effects on Atomic and Functional-Group Distributed Polarizabilities of Molecular Materials.
124:10008-10018.
2020-01-01
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Decoupling Temperature-Volume Effects on Poly[2-Methoxy-5-(2--Ethylhexyloxy)-1,4-Phenylene-Vinylene] Films at the β-Relaxation Temperature.
124:5496-5501.
2020-01-01
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Direct Trace Fitting of Experimental Data Using the Master Equation: Testing Theory and Experiments on the OH + C H Reaction.
124:4015-4024.
2020-01-01
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Electron and Positron Scattering by the Formamide Molecule.
124:6009-6015.
2020-01-01
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Enhancing NMR Quantum Computation by Exploring Heavy Metal Complexes as Multiqubit Systems: a Theoretical Investigation.
124:4946-4955.
2020-01-01
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Experimental and Theoretical Investigation of Excited-state Intramolecular Proton Transfer Processes of Benzothiazole Derivatives in Amino-polydimethylsiloxanes before and after Crosslinking by CO 2.
124:288-299.
2020-01-01
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Identification of Magic Numbers in Homonuclear Clusters: The ε 3 Stability Ranking Function.
124:454-463.
2020-01-01
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Lanthanide Contraction in Lanthanide Organic Frameworks: A Theoretical and Experimental Study.
124:7678-7684.
2020-01-01
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Low-Energy-Positron Scattering by Acetone.
124:6790-6793.
2020-01-01
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Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset.
124:9854-9866.
2020-01-01
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Machine Learning for Absorption Cross Sections.
124:7199-7210.
2020-01-01
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Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I).
124:1619-1633.
2020-01-01
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Molecular Structure-Optical Property Relationship of Salicylidene Derivatives: A Study on the First-Order Hyperpolarizability.
125:99-105.
2020-01-01
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Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as a Prototype.
124:3347-3357.
2020-01-01
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On the Accuracy of the Direct Method to Calculate p K a from Electronic Structure Calculations.
125:65-73.
2020-01-01
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Photolysis of CH3CN Ices by Soft X-Rays: Implications for the Chemistry of Astrophysical Ices at the Surroundings of X-Ray Sources.
124:8574-8584.
2020-01-01
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Prediction of Rate Coefficients for the H 2 CO + OH → HCO + H 2 O Reaction at Combustion, Atmospheric and Interstellar Medium Conditions.
124:2309-2317.
2020-01-01
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Production of Long-Lived Benzene Dications from Electron Impact in the 20-2000 eV Energy Range Combined with the Search for Global Minimum Structures.
1:1-9271.
2020-01-01
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QTAIM Atomic Charge and Polarization Parameters and Their Machine-Learning Transference among Boron-Halide Molecules.
124:3407-3416.
2020-01-01
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Revisiting the Tropospheric OH-Initiated Unimolecular Decomposition of Chlorpyrifos and Chlorpyrifos-Methyl: A Theoretical Perspective.
124:4280-4289.
2020-01-01
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Rising Sun Envelope Method: An Automatic and Accurate Peak Location Technique for XANES Measurements.
124:1754-1762.
2020-01-01
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Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn-Sham Density Functional Theory.
124:126-134.
2020-01-01
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Shape Resonances and Elastic Cross Sections in Electron Scattering by CF 3 Br and CF 3 I.
124:8660-8667.
2020-01-01
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Solvation Structures and Deactivation Pathways of Luminescent Isothiazole-Derived Nucleobases: tz A , tz G , and tz I.
124:6834-6844.
2020-01-01
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Spontaneous Symmetry Breaking in Cyclo[18]Carbon.
124:1152-1157.
2020-01-01
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Structural and Electronic Properties of bulk ZnX(X = O, S, Se, Te), ZnF , and ZnO/ZnF : A DFT Investigation within PBE, PBE+U, and Hybrid-HSE Functionals.
124:3778-3785.
2020-01-01
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Structure, Stability, and Spectroscopic Properties of Small Acetonitrile Cation Clusters.
124:6845-6855.
2020-01-01
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Synthesis and Properties of Perylene-Bridge-Anchor Chromophoric Compounds.
124:6330-6343.
2020-01-01
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Tunneling Enhancement of the Gas-Phase CH + CO 2 Reaction at Low Temperature.
124:10717-10725.
2020-01-01
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X-ray Photoionization Cross Section Spectra of Water and Ammonia Bonded on Polycyclic Aromatic Hydrocarbons: A Quantum Mechanical Interpretation to the Absorption Spectra on Graphene.
124:2591-2600.
2020-01-01
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