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Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase
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The Dual Role of C6O6Li6 Nanomaterial in Sensing and Drug Delivery of Nitrosourea: a DFT Perspective
inferred← citeshttps://doi.org/10.1007/s10904-025-04112-9openalex-snapshot
Structural, Electronic and Sensing Properties of Al-Doped B36 Nanocluster Toward Chemical Warfare Agents
inferred← citeshttps://doi.org/10.1007/s11095-020-02850-8openalex-snapshot
Improving Tabletability of Excipients by Metal-Organic Framework-Based Cocrystallization: a Study of Mannitol and CaCl2
inferred← citeshttps://doi.org/10.1007/s11224-020-01542-8openalex-snapshot
On the metal ion selectivity of PNP-lariat ether—an insight from density functional theory calculations
inferred← citeshttps://doi.org/10.1007/s11224-024-02363-9openalex-snapshot
DFT exploration of anion accepting performance of perfluorocubane
inferred← citeshttps://doi.org/10.1007/s11224-025-02522-6openalex-snapshot
Structural and energetic evaluation of boron carbide (B₁₆C₁₆) nanocage as a sensing material for A-series nerve agents: a DFT study
inferred← citeshttps://doi.org/10.1007/s12668-025-02142-8openalex-snapshot
First Theoretical Framework of Pristine and Cu-Doped Be₁₀O₁₀ Nanorings for Sensing, and Removal of Toxic Sulfur- and Nitrogen-Mustard Compounds: Toward Advanced Nanosensors for Public Health and Environmental Protection
inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00007-4openalex-snapshot
A Comprehensive Overview of the DFT-D3 London-Dispersion Correction
inferred← citeshttps://doi.org/10.1016/b978-0-12-811220-5.00016-2openalex-snapshot
High-Resolution Laboratory Terahertz Spectroscopy and Applications to Astrophysics
inferred← citeshttps://doi.org/10.1016/b978-0-444-64027-7.00019-7openalex-snapshot
Quantitative Chiral Analysis by Molecular Rotational Spectroscopy
inferred← citeshttps://doi.org/10.1016/j.ccr.2026.217668openalex-snapshot
Theoretical investigations on the activation of Silanes by rare-earth complexes: Mechanisms, bonding, and catalytic implications
inferred← citeshttps://doi.org/10.1016/j.chemphys.2015.08.010openalex-snapshot
Extracting dimer structures from simulations of organic-based materials using QM/MM methods
inferred← citeshttps://doi.org/10.1016/j.chemphys.2023.111976openalex-snapshot
Investigation on the correlation of stability, reactivity, and structural properties of C/C2-doped neutral and charged Aln (n = 2–7) clusters
inferred← citeshttps://doi.org/10.1016/j.chempr.2026.103004openalex-snapshot
From absolute barriers to responsiveness: How London dispersion modulates kinetic-thermodynamic relationships
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.03.033openalex-snapshot
Density functional theory calculations on the adsorption of monomethylarsonic acid onto hydrated iron (oxyhydr)oxide clusters
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114349openalex-snapshot
Molecular modelling of Al24N24 nanocage for the chemical sensing of phosgene and mustard chemical warfare agents: First theoretical framework
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114421openalex-snapshot
An enhanced adsorption of paracetamol drug using the iron-encapsulated boron carbide nanocage: DFT outlook
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115270openalex-snapshot
Investigation of the detection of Thioguanine anti-cancer drug by using of X12O12 (X = mg, Zn) nanocage
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138789openalex-snapshot
Conformational dynamics of perfluorooctanoic acid (PFOA) studied by molecular rotational resonance (MRR) spectroscopy
inferred← citeshttps://doi.org/10.1016/j.diamond.2024.111617openalex-snapshot
Encapsulation of linear carbon chains in single-walled carbon nanotubes: Towards 1D van der Waals heterostructures for high-efficiency excitonic solar cells
inferred← citeshttps://doi.org/10.1016/j.diamond.2025.112989openalex-snapshot
Raman spectroscopy of carbon nanotubes embedded in boron nitride nanotubes: Insights into the origin of the observed shifts
inferred← citeshttps://doi.org/10.1016/j.diamond.2026.113383openalex-snapshot
First-principles screening of 1D van der Waals heterostructures based on oligochalcogenophenes encapsulated within 1D crystal nanotubes for stable and efficient excitonic solar cells
inferred← citeshttps://doi.org/10.1016/j.electacta.2022.140746openalex-snapshot
3-Trimethylsilyl-2-oxazolidinone, as a multifunctional additive to stabilize FEC-containing electrolyte for sodium metal batteries
inferred← citeshttps://doi.org/10.1016/j.fuel.2022.125203openalex-snapshot
Calculation of Gas-phase Standard Formation Enthalpy via Ring-Preserved Connectivity-Based Hierarchy and Automatic Bond Separation Reaction Platform
inferred← citeshttps://doi.org/10.1016/j.gee.2020.11.028openalex-snapshot
A reaction density functional theory study of solvent effect in the nucleophilic addition reactions in aqueous solution
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2022.06.286openalex-snapshot
Adsorption ability of pristine C24N24 nanocage promising as high hydrogen storage material: A DFT-D3 investigation
inferred← citeshttps://doi.org/10.1016/j.jiec.2026.05.042openalex-snapshot
Upcycling waste PVC into green deep eutectic solvent-modified membranes for energy-efficient bioethanol recovery by pervaporation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2014.10.012openalex-snapshot
DFT study on X−·(H2O)=1-10 (X = OH, NO2, NO3, CO3) anionic water cluster
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108460openalex-snapshot
Benchmarking DFT functionals for photophysics of pyranoflavylium cations
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109003openalex-snapshot
The ability of ZnO and MgO nanocages for adsorption and sensing performance of anticancer drug detection
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109069openalex-snapshot
A molecular modeling study of pristine and Li-doped B16N16 nanocages for sensing G-series nerve agents using DFT-D3
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109273openalex-snapshot
First-principles study of CO2 activation on pristine and defected XO2 (X= Pd, Pt) monolayers
inferred← citeshttps://doi.org/10.1016/j.jms.2015.02.003openalex-snapshot
AUTOFIT, an automated fitting tool for broadband rotational spectra, and applications to 1-hexanal
inferred← citeshttps://doi.org/10.1016/j.jms.2015.03.006openalex-snapshot
The microwave spectrum of allyl acetone
inferred← citeshttps://doi.org/10.1016/j.jms.2016.09.006openalex-snapshot
Structure and internal rotation dynamics of the acetone-neon complex studied by microwave spectroscopy
inferred← citeshttps://doi.org/10.1016/j.jms.2017.09.003openalex-snapshot
The rotational spectrum and complete heavy atom structure of the chiral molecule verbenone
inferred← citeshttps://doi.org/10.1016/j.jms.2017.12.007openalex-snapshot
Vibrational dynamic and spectroscopic molecular parameters of trans-Methylglyoxal, a gaseous precursor of secondary organic aerosols
inferred← citeshttps://doi.org/10.1016/j.jms.2018.08.002openalex-snapshot
Structural and energetic properties of protonated and sodiated asparagine probed by a new laboratory IRMPD spectrometer
inferred← citeshttps://doi.org/10.1016/j.jms.2018.12.005openalex-snapshot
Rotational spectra of the low energy conformers observed in the (1R)-(−)-myrtenol monomer
inferred← citeshttps://doi.org/10.1016/j.jms.2019.05.009openalex-snapshot
Sulfur as a hydrogen bond donor in the gas phase: Rotational spectroscopic and computational study of 3-mercaptopropionic acid
inferred← citeshttps://doi.org/10.1016/j.jms.2020.111376openalex-snapshot
A study of the conformational isomerism of n-propyl nitrate by microwave spectroscopy
inferred← citeshttps://doi.org/10.1016/j.jms.2023.111793openalex-snapshot
The chirped pulse, Fourier transform microwave spectrum of 1-chloromethyl-1-fluorosilacyclopentane
inferred← citeshttps://doi.org/10.1016/j.jms.2023.111824openalex-snapshot
The microwave spectra of the conformers of n-butyl nitrate
inferred← citeshttps://doi.org/10.1016/j.jms.2024.111968openalex-snapshot
Revisiting the microwave spectrum and molecular structure of 1-fluoronaphthalene
inferred← citeshttps://doi.org/10.1016/j.jms.2026.112088openalex-snapshot
An above-plane π-bound structure of the 1-Fluoronaphthalene⋯H2O complex revealed by rotational spectroscopy
inferred← citeshttps://doi.org/10.1016/j.jpba.2020.113474openalex-snapshot
Rapid quantification of isomeric and dehalogenated impurities in pharmaceutical raw materials using MRR spectroscopy
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.125714openalex-snapshot
Vibrational spectra of second generation antidiabetic drug gliquidone exhibiting anticancer activity, antioxidant activity using both the experimental and theoretical approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.128429openalex-snapshot
Adsorption potential and sensing of gemcitabine anticancer drug on boron nitride nanosheets with varying Al doping concentrations: A drug delivery study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.11.084openalex-snapshot
Gas-phase conformations of 2-methyl-1,3-dithiolane investigated by microwave spectroscopy
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.12.083openalex-snapshot
Citronellal assumes a folded conformation in solution due to dispersion interactions: A joint NMR-DFT analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.10.064openalex-snapshot
Stereochemical assignment of four diastereoisomers of a maculalactone derivative by computational NMR calculations
inferred← citeshttps://doi.org/10.1016/j.optmat.2026.118113openalex-snapshot
Enhanced luminescence of (Eu3+/Sm3+)(diketone)3(N-Base) complexes enabled by ancillary ligands
inferred← citeshttps://doi.org/10.1016/j.seppur.2024.130104openalex-snapshot
Experimental and theoretical insights into bioethanol recovery: Valorizing waste PET bottles for sustainable pervaporation membranes
inferred← citeshttps://doi.org/10.1016/j.surfin.2024.104779openalex-snapshot
Deciphering the adsorption and sensing performance of Al24N24 and B24N24 nanoclusters as a drug delivery system for nitrosourea anticancer drug: A DFT insight
inferred← citeshttps://doi.org/10.1016/j.surfrep.2015.10.002openalex-snapshot
Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity
inferred← citeshttps://doi.org/10.1016/j.synthmet.2024.117811openalex-snapshot
Energetics and Raman spectroscopy of organic molecules encapsulated in single-walled boron nitride nanotubes: The example of π-conjugated oligothiophenes
inferred← citeshttps://doi.org/10.1016/j.synthmet.2026.118305openalex-snapshot
Interwall coupling in double-walled carbon and boron nitride nanotubes: Correlations between energetics, Raman spectroscopy and electronic structure
inferred← citeshttps://doi.org/10.1016/j.vacuum.2022.111798openalex-snapshot
Adsorption, sensing and catalytic properties of the pristine C24N24 nanocage to small gas molecules: A DFT-D3 investigation
inferred← citeshttps://doi.org/10.1021/acs.biochem.6b00984openalex-snapshot
Theoretical Studies of the Electronic Absorption Spectra of Thiamin Diphosphate in Pyruvate Decarboxylase
inferred← citeshttps://doi.org/10.1021/acs.cgd.1c00833openalex-snapshot
Conformational Change in Molecular Crystals: Impact of Solvate Formation and Importance of Conformational Free Energies
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c00148openalex-snapshot
Electronic Structure Modeling of Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00893openalex-snapshot
Studying Noncovalent Interactions in Molecular Systems with Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c02256openalex-snapshot
31P Chemical Shifts in Ru(II) Phosphine Complexes. A Computational Study of the Influence of the Coordination Sphere
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c02153openalex-snapshot
Octahedral Zirconium Salan Catalysts for Olefin Polymerization: Substituent and Solvent Effects on Structure and Dynamics
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b02371openalex-snapshot
Theoretical Study of Spin Crossover in 30 Iron Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c03732openalex-snapshot
Ligand-Assisted Formation of Heterobimetallic Adducts of AlMe 3 and ZnMe 2 with Zr and Hf Salan Catalysts for Olefin Polymerization
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00243openalex-snapshot
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00006openalex-snapshot
CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00788openalex-snapshot
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01295openalex-snapshot
Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00023openalex-snapshot
Unbiased Comparison between Theoretical and Experimental Molecular Structures and Properties: Toward an Accurate Reduced-Cost Evaluation of Vibrational Contributions
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00857openalex-snapshot
Accurate Vibrational and Ro-Vibrational Contributions to the Properties of Large Molecules by a New Engine Employing Curvilinear Internal Coordinates and Vibrational Perturbation Theory to Second Order
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01694openalex-snapshot
The Atomic Density-Based Tight-Binding (aTB) Model: A Robust and Accurate Semiempirical Method Parametrized for H–Ra; Applied to Structures, Vibrational Frequencies, Noncovalent Interactions, and Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00265openalex-snapshot
Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00296openalex-snapshot
Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00359openalex-snapshot
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00580openalex-snapshot
CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00622openalex-snapshot
Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01144openalex-snapshot
Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02123openalex-snapshot
Accurate and Affordable Vibrational Spectra of Large Molecules: Primary, Auxiliary, and Spectator Modes in a Perturb-then-Diagonalize Framework
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00118openalex-snapshot
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements ( Z = 1–86)
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00279openalex-snapshot
Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00598openalex-snapshot
MD and QM/MM Study of the Quaternary HutP Homohexamer Complex with mRNA, l -Histidine Ligand, and Mg 2+
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00058openalex-snapshot
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00061openalex-snapshot
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00842openalex-snapshot
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00915openalex-snapshot
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01176openalex-snapshot
GFN2-xTB─An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00425openalex-snapshot
HFLD: A Nonempirical London Dispersion-Corrected Hartree–Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01176openalex-snapshot
Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules
inferred← citeshttps://doi.org/10.1021/acs.joc.0c02689openalex-snapshot
Molecular Rotation Spectrum of Tetracyclic Quinolizidines: Observation of trans-Matrine and the Elusive cis-Matrine
inferred← citeshttps://doi.org/10.1021/acs.joc.1c01966openalex-snapshot
Concise Modular Synthesis and NMR Structural Determination of Gallium Mycobactin T
inferred← citeshttps://doi.org/10.1021/acs.joc.3c01266openalex-snapshot
Regioselective Transition Metal-Free Catalytic Ring Opening of 2H-Azirines by Phenols and Naphthols; One-Pot Access to Benzo- and Naphthofurans
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c00327openalex-snapshot
Microwave Spectrum and Molecular Structure of 3-Fluoro-1,2-epoxypropane and the Unexpected Structure of Its Complex with the Argon Atom
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c00425openalex-snapshot
Erratum to “Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights”
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c00544openalex-snapshot
Bifunctional Hydrogen Bonding of Imidazole with Water Explored by Rotational Spectroscopy and DFT Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c01188openalex-snapshot
Conformational Landscape of Oxygen-Containing Naphthalene Derivatives
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c07250openalex-snapshot
Theoretical Calculations, Microwave Spectroscopy, and Ring-Puckering Vibrations of 1,1-Dihalosilacyclopent-2-enes
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c01472openalex-snapshot
Interplay of Rotational and Pseudorotational Motions in Flexible Cyclic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c06504openalex-snapshot
Structural and Energetic Properties of Amino Acids and Peptides Benchmarked by Accurate Theoretical and Experimental Data
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c10688openalex-snapshot
Quantification of Geometric Errors Made Simple: Application to Main-Group Molecular Structures
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c02951openalex-snapshot
Optimization of the r2SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c00542openalex-snapshot
Master Equation Studies of the Unimolecular Decay of Thermalized Methacrolein Oxide: The Impact of Atmospheric Conditions
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c05360openalex-snapshot
Noncovalent Interactions in the Molecular Geometries of 4-Methylthiazole···H 2 O and 5-Methylthiazole···H 2 O Revealed by Microwave Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c05850openalex-snapshot
β-Diketonate Coordination: Vibrational Properties, Electronic Structure, Molecular Topology, and Intramolecular Interactions. Beryllium(II), Copper(II), and Lead(II) as Study Cases
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b00779openalex-snapshot
Mechanisms of Reactions of Sulfur Hydride Hydroxide: Tautomerism, Condensations, and C-Sulfenylation and O-Sulfenylation of 2,4-Pentanedione
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b01561openalex-snapshot
Hydrogen-Bonding Effects on Infrared Spectra from Anharmonic Computations: Uracil–Water Complexes and Uracil Dimers
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c00980openalex-snapshot
Laboratory Rotational Spectra of Cyanocyclohexane and Its Siblings (1- and 4-Cyanocyclohexene) Using a Compact CP-FTMW Spectrometer for Interstellar Detection
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c01281openalex-snapshot
Hydration and Conformation of 2-Ethylfuran Explored by Microwave Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02931openalex-snapshot
Microwave Spectroscopy and Structure of the 1-Fluoronaphthalene···H2O Complex: Two Hydrogen Bonds Make the Complex a Rigid Rotor
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c05772openalex-snapshot
Centimeter-Wave Rotational Spectroscopy of Ethynylbenzonitriles: Structural Analysis and Astronomical Search
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b01125openalex-snapshot
Analysis of the Pressure and Temperature Dependence of the Complex-Forming Bimolecular Reaction CH3OCH3 + Fe+
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b02883openalex-snapshot
A Local CC2 and TDA-DFT Double Hybrid Study on BODIPY/aza-BODIPY Dimers as Heavy Atom Free Triplet Photosensitizers for Photodynamic Therapy Applications
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b04648openalex-snapshot
Correction to Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b08367openalex-snapshot
Dispersion Effects on the Thermodynamics and Transition States of Dimethylarsinic Acid Adsorption on Hydrated Iron (Oxyhydr)oxide Clusters from Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c03494openalex-snapshot
Astronomical Search and Astrochemical Study of Cyanoisoquinolines in TMC-1: Rotational Spectroscopy and Interstellar Investigation
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b00093openalex-snapshot
Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N2 in an Argon Environment: Clusters, Surfaces, and Matrices
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b06072openalex-snapshot
Rotational Spectroscopy of the Lowest Energy Conformer of 2-Cyanobutane
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b10665openalex-snapshot
Copper–Chalcogen Bonds in Olfaction: Accurate ab Initio Characterization of CuSH and CuOH
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05088openalex-snapshot
Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b09982openalex-snapshot
Bayesian Analysis of Theoretical Rotational Constants from Low-Cost Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c02722openalex-snapshot
Thermal Degradation Energy Landscapes of Fluorofentanyls: Probing the Mechanisms and Energetics of Bond Breaking
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b00733openalex-snapshot
Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c01380openalex-snapshot
Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b01944openalex-snapshot
Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b00256openalex-snapshot
Shapes, Dynamics, and Stability of β-Ionone and Its Two Mutants Evidenced by High-Resolution Spectroscopy in the Gas Phase
inferred← citeshttps://doi.org/10.1021/acs.oprd.3c00028openalex-snapshot
Rapid Enantiomeric Excess Measurements of Enantioisotopomers by Molecular Rotational Resonance Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.orglett.4c01850openalex-snapshot
Polyaromatic Calixarene Hosts: Calix[4]pyrenes
inferred← citeshttps://doi.org/10.1021/acsami.1c18783openalex-snapshot
Multifunctional Electrolyte Additive Stabilizes Electrode–Electrolyte Interface Layers for High-Voltage Lithium Metal Batteries
inferred← citeshttps://doi.org/10.1021/acsami.3c10616openalex-snapshot
Multifunctional Acetamide Additive Combined with LiNO 3 Co-Assists Low-Concentration Electrolyte Interfacial Stability for Lithium Metal Batteries
inferred← citeshttps://doi.org/10.1021/acscatal.0c04011openalex-snapshot
Methanol-to-Olefins Catalysis on HSSZ-13 and HSAPO-34 and Its Relationship to Acid Strength
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.5c00247openalex-snapshot
Rotational Spectra and Interstellar Search for Chiral and Achiral Butynols and Butenols: 3-Butyn-2-ol, 3-Buten-2-ol, 3-Butyn-1-ol, and 3-Buten-1-ol
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.5c00374openalex-snapshot
Integrated Computational Workflow for Molecular Spectroscopy: Rotational and Vibrational Signatures of Phenalene and Isomeric Dihydronaphthalenes
inferred← citeshttps://doi.org/10.1021/acsomega.4c02531openalex-snapshot
Computational Insights into Amide Bond Formation Catalyzed by the Condensation Domain of Nonribosomal Peptide Synthetases
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