Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

No abstract is available for this paper.

• Publication year

  1994

• Venue

  The Journal of Physical Chemistry

• Publication date

  1994-11-01

• Fields of study

  Materials Science, Chemistry

• Identifiers
  DOI 10.1021/J100096A001
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Density Functional Methods in Chemistry

  1991cited by this paper
• AB INITIO Molecular Orbital Theory

  1986cited by this paper

• Molecular Engineering of Fluorinated Solvents Enables Practical Lithium Metal Batteries

  2026cites this paper
• Zinc-based metal halide electrolytes for all-solid-state zinc-metal batteries

  2026cites this paper
• TADF and HLCT emission switching by changing the intramolecular charge transfer properties through modification of substituent orientation

  2026cites this paper
• Capture of fluorinated severe greenhouse gases using deep eutectic solvents: PC ‐ SAFT modeling and molecular insights

  2026cites this paper
• Fluorine-Free Triptycene-Based Poly(ester imide) Films: Role of mesogen units in Balancing free volume and structural order for low Dk and low Df

  2026cites this paper
• Electric-field-driven CO2 polarization and bioinspired proton blocking unlock CO2 reduction in strong acid without metal cations

  2026cites this paper
• Boron-fluorine synergy for multi-pathway ion transport in ultrathin polymer electrolyte towards durable lithium metal batteries

  2026cites this paper
• Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane.

  2026cites this paper
• Multivalent ligands regulate dimensional engineering for inverted perovskite solar modules.

  2026cites this paper
• Architecting nanofluidic channels in metal-organic framework/aramid nanofiber Janus separators for regulated lithium-ion transport

  2026cites this paper
• Design of Nanomaterial-Based Sensors for Enhanced Halogen Bonding

  2026cites this paper
• Sorption and mass transport of water in polyimides: quantifying first- and second-shell and their dynamics

  2026cites this paper
• Lithium Ion-Enabled Rapid Fabrication of Hygroscopic Hydrogels for Portable Water Supply and Seed Germination

  2026cites this paper
• Computational Analysis of Structure and Binding Energy for Cisplatin-Loaded Proteins

  2026cites this paper
• Differential Targeting of the Nucleosome Surface and Superhelical Crevice Sites with Ru and Os Organometallic Agents

  2026cites this paper
• The role of cleft flexibility in tetracationic oxacalixarenes-paraquat recognition revealed by experimental and ab initio molecular dynamics investigations

  2026cites this paper
• Insight into the molecular mechanism of teaching experiment n-butyl ether preparation: A DFT study

  2026cites this paper
• Halide Bond Assisted Double Desymmetrization of Meso‐Dicarboxylic Acids with Symmetrical Olefins via Asymmetric Halogenation

  2026cites this paper
• Influence of anions of imidazolium based ionic liquids on the molecular properties of poly(benzimidazolium – co – benzimidazolide) ionene’s

  2026cites this paper
• Mechanism of Dinitrogen Reduction in a Borylene Complex by Density Functional Theory.

  2026cites this paper
• Anthracene Bisurea as a Supramolecular Chloride Receptor for Additive-Free, Broad-Scope Gold(I) Catalysis.

  2026cites this paper
• Mesoporous catalyst based on niobium for oxidative desulfurization and denitrogenation of fuels: PET as a valuable feedstock

  2026cites this paper
• Molecular and Energetic Basis of Histidine Switch Dynamics in Respiratory Complex I

  2026cites this paper
• Organocatalytic Acetalization of Aldehydes Utilizing N‐Heterocyclic Iod(az)olium Salts as the Halogen‐Bonding Catalysts

  2026cites this paper
• Charge-state-driven structural evolution and aromaticity in the anionic and neutral In4O2 clusters revealed by joint experimental and theoretical investigation

  2026cites this paper
• Rationality-informed protein evolution enables enhancement of PET hydrolase activity.

  2026cites this paper
• The Effect of a Single Trifluoromethyl Substituent on the Reactivity of Chelating C2 and Cs-Symmetric Bis(alkoxide) Ligands on a Terphenyl Platform.

  2026cites this paper
• Cellulose nanofibers derived from raw cotton: optimization using response surface methodology and application for air filtration

  2026cites this paper
• Predicting 31P NMR Shifts in Large-Scale, Heterogeneous Databases by Gas Phase DFT: Impact of Conformer and Solvent Effects

  2026cites this paper
• Oxidation-Locking of Hydrogen-Substituted γ-Graphdiyne via a Two-step Hydrothermal Route: from Enhanced Catalyst to Bifunctional Quantum Dots

  2026cites this paper
• Novel 1,2,3-/1,2,4-triazole hybrid: Synthesis, characterization, antibacterial, nano-formulations, and DFT studies

  2026cites this paper
• Advanced Quantum Chemical Simulations to Achieve Sustainable Self-Repair of Oxidized SBS Polymers Using Reactive Repair Materials

  2026cites this paper
• Solvent swelling-induced microstructural modulation of polypropylene for targeted pyrolysis: Product distribution and pyrolysis mechanisms explored through experimental and DFT investigations

  2026cites this paper
• Depolymerization mechanism of α-O-4 type lignin in pyrolysis through a cyclohexadienone intermediate

  2026cites this paper
• Synergistic binary acidity in metal sulfates drives efficient alcoholysis of high-solid xylose residues: An experimental and DFT investigation

  2026cites this paper
• Ligand design and catalytic performance of Quinone-oxime copper complexes: role of intramolecular hydrogen bonding

  2026cites this paper
• Investigation on adsorptive denitrogenation of fuel oil using sulfonated hyper-crosslinked polymers

  2026cites this paper
• Synthesis of highly-strained biomass-derived jet fuel via photocycloaddition and cyclopropanation

  2026cites this paper
• Halogen Bonds under Electric Field with Quantum Accuracy and Relativistic Basis Sets

  2026cites this paper
• Tuning anion chemistry for enhanced sodium-ion intercalation in MXene anodes: The role of ion speciation and confined water

  2026cites this paper
• pH related activity and reaction mechanism of CatA: a DFT study.

  2026cites this paper
• Ester-assisted low-temperature interfacial polymerization for nanofiltration membranes: Synergistic regulation of heat and mass transfer

  2026cites this paper
• Structural Evolution and Electronic Properties of Ruthenium-Doped Silicon Clusters: Anion Photoelectron Spectroscopy and Theoretical Calculations of Anionic and Neutral RuSin (n = 13-17) Clusters.

  2026cites this paper
• Selective Singlet Oxygen Generation over a Silver-Porphyrin Single-Atom-Site Catalyst for Ultrafast Sulfide Photooxidation.

  2026cites this paper
• π‐Expanded Fluoranthenes as Chromophores With Tailored Properties

  2026cites this paper
• The Electronic Structure of Planar Rhombic Co2O2

  2026cites this paper
• Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures.

  2026cites this paper
• Generating Molecular Diversity via Addition of Nucleophiles to Electron-Deficient [3]Dendralenes: An Exploratory Study

  2026cites this paper
• Critical Evaluation of Enthalpies of Formation and Phase Transitions of Amino Acids with a New Approach Based on Solution Calorimetry, Quantum Cluster Growth, COSMO-RS, and PC-SAFT

  2026cites this paper
• Bicarbonate-triggered in-situ epitaxial construction of lattice matched NaBiO3/Bi2O2CO3 Z-scheme heterojunction for enhanced photocatalytic degradation of organic pollutants: Boosted carrier separation and mechanism insight

  2026cites this paper
• Characterization of the Carbonyl Metalates [Mn ₂ (CO) ₈ ] ²⁻ and [W ₂ (CO) <

  2026cites this paper
• Enantiopure Tetraphenylethylene‐Based Metallacages with Bright Circularly Polarized Luminescence

  2026cites this paper
• Multi-resonance emitters with phosphorus-bridged cyclization: spectral narrowing synergized with accelerated reverse intersystem crossing.

  2026cites this paper
• Efficient lithium extraction from brines using a crown-like ether with multichannel binding mechanisms

  2026cites this paper
• Structure–Property Relationships of Near-Infrared Cyanine Dyes: Chalcogen-Driven Singlet Oxygen Generation with High Fluorescence Efficiency

  2026cites this paper
• Dissociation and Cooling Dynamics of 2-cyanoindene Monocations: Survival of Small PAHs in Harsh Interstellar Radiation Fields

  2026cites this paper
• Near-Infrared Cocrystal Nanofluorophore with Enhanced Two-Photon Absorption Cross Sections.

  2026cites this paper
• Recovery of lithium from lithium carbonate precipitation mother liquor using ethylhexyl salicylate and trialkylphosphine oxide system

  2026cites this paper
• Promising natural compounds for hypoglycemic therapy: in silico identification of GKRP inhibitors from Coffea arabica via DFT, molecular docking, and aqueous-phase moleculardynamics simulations

  2026cites this paper
• Mechanistic Insights into Nickel–NHC-Catalyzed Alkene Isomerization: A Computational Study on Selectivity and Reactivity

  2026cites this paper
• Design, Synthesis, and Integrated Computational Evaluation of Novel Quinoline Hydrazones as Dual‐Action Anti‐Inflammatory and Antibacterial Agents

  2026cites this paper
• Potent Nrf2-Inducing C6-Isothiocyanate Glucose Derivatives with Dual Antioxidant and Antitumor Activity

  2026cites this paper
• Cyclo[n]tetrathiophene (n=9,10,12): synthesis, aggregation-enhanced emission, and theoretical calculation

  2026cites this paper
• Analyzing density-driven errors: Principles and pitfalls.

  2026cites this paper
• Planar pentacoordinate beryllium in neutral Be©Al5H5 species: Alkaline-earth aromaticity and covalent bonds

  2026cites this paper
• Lanostane triterpenoids from medicinal fungi Ganoderma cochlear and their antiatherosclerotic activity

  2026cites this paper
• Mesoporous silica-based nanocomposite surfaces with ROS-generating copper phosphonate functional groups in the fight against dangerous microorganisms

  2026cites this paper
• Accessing gold(I) acetylide Acyclic Aminooxy Carbene (AAOC) complexes from aryl thiolato and chloro derivatives by multiple interconnecting routes for amino indolizine synthesis by tandem A3 coupling/cyclization of alkynes, aldehydes and amines

  2026cites this paper
• Non-centrosymmetric triclinic polymorph of bis(triphenylphosphine oxide)copper(II) dibromide: Crystal structure, magnetic properties, and DFT calculations

  2026cites this paper
• Mechanistically guided univariate structure-selectivity relationship in chromium-catalyzed ethylene tetramerization

  2026cites this paper
• Impact of NO on soot oxidation under gasoline direct injection engines exhaust condition

  2026cites this paper
• Polyphosphorus cobalt complexes for electrocatalytic hydrogen evolution reaction

  2026cites this paper
• Mechanistic insights into CO hydrogenation to methanol mediated by a manganese pincer catalyst: a DFT study

  2026cites this paper
• Dynamic behavior of poly(ethylene oxide) in dicationic ionic liquids with varying oligo(ethylene oxide) linker lengths

  2026cites this paper
• Hidden link between atomic radius difference and optimal HSE exchange fraction for wurtzite III-V semiconductor bandgap prediction

  2026cites this paper
• Interplay of nonlocal exchange and correlation in the magnetism of small Mn clusters

  2026cites this paper
• Multiscale simulation of Raman images of water hexamers in a plasmonic nanocavity.

  2026cites this paper
• Flexible, recyclable and biodegradable polyvinyl alcohol/cellulose nanofibers/palmitic acid phase change composites toward sustainable thermal management

  2026cites this paper
• Green Hydrothermal Synthesis of 5‑Phenyl-1H-tetrazole through Cycloaddition [3 + 2] Using Co(II) as Catalyst: Statistical Optimization by Response Surface Methodology (RSM) and DFT Calculations

  2026cites this paper
• Recyclable Ionogel with Shape Memory-Assisted Healing Microstructure for Highly Sensitive Ionotronic Pressure Sensor.

  2026cites this paper
• Spin transport in the phenalenyl radical throughout molecular dynamics trajectories.

  2026cites this paper
• From High-Throughput Discovery to Molecular Design Principles of Multi-Redox Lithium-ion Organic Cathodes

  2026cites this paper
• Repurposing waste plastic into a sustainable adsorbent for removing synthetic dye: experimental, optimization and theoretical modeling

  2026cites this paper
• Effective Hamiltonian-Based DNP Sequence Optimization.

  2026cites this paper
• π-Expansion-Directed Modulation of Spin-Fluorescence Coupling in Spin-Crossover Hofmann-Type Frameworks.

  2026cites this paper
• Covalent ferrocene conjugation as an intramolecular strategy for photostability in fluorescein

  2026cites this paper
• Ruthenium Complexes Containing Thiobenzamide Act as Potent and Selective Anti-Trypanosoma cruzi Agents through Apoptotic Cell Death.

  2026cites this paper
• Unexpected Self-Reactivity of a Pyridinium-Benzimidazolate Zwitterion Leading to a Novel Atropoisomeric Scaffold with Single-Component White Light Emission.

  2026cites this paper
• Restricted open-shell time-dependent density functional theory with perturbative spin-orbit coupling: Inclusion of spin-flip-down states.

  2026cites this paper
• Benchmarking Isomerization Energies for C5$$ {\mathrm{C}}_5 $$ – C7$$ {\mathrm{C}}_7 $$ Hydrocarbons: The ISOC7 Database

  2026cites this paper
• Exploring the electronic structure and binding affinity of 3-(4-fluorophenyl)-3,4-dihydro-2H-naphtho[2,3-e][1,3]oxazine-5,10-dione through DFT and molecular docking

  2026cites this paper
• Lactonization–Dimerization Competition in the Perchloric Acid-Catalyzed Conversion of Oleic Acid to γ-Lactone: Process Optimization and DFT Calculations

  2026cites this paper
• Crystal structure, Hirshfeld surface analysis, computational study, molecular docking predictions and biological evaluation of a new Schiff base (E)-2-((2,4-dichlorobenzylidene)amino)aniline

  2026cites this paper
• Tetrazine-Radical-Bridged Lanthanide Complexes: From Di- to Trinuclear Single-Molecule Magnets.

  2026cites this paper
• Hydrolysis mechanisms for A-series (Novichok) nerve agents at different pH V and computational simulant screening

  2026cites this paper
• Insights into phonons and spin-lattice relaxation in copper(II) and vanadyl(IV) porphyrin metal-organic frameworks from density functional theory.

  2026cites this paper
• The use of an interpretable machine-learning approach to disclose the molecular assemblage on melting transition

  2026cites this paper
• Deep Eutectic Electrolytes Enable Anion-Derived Interfaces for High-Temperature Sodium-Ion Batteries.

  2026cites this paper
• DFT and Spectroscopic Studies of Allantoin - A Multifunctional Bioactive Compound

  2026cites this paper
• Advancing the biphasic drug delivery system through the molecular encapsulation of pinocembrin with NO-releasing β-cyclodextrin derivatives: A computational insight

  2026cites this paper