All Stories

  1. Large-scale ab initio molecular dynamics for assessing stabilities of near-surface NV centers
  2. TRAVOLTA: GPU acceleration and algorithmic improvements for constructing quantum optimal control fields in photo-excited systems
  3. FT-BLAS: A Fault Tolerant High Performance BLAS Implementation on x86 CPUs
  4. TRAVOLTA: GPU Acceleration and Algorithmic Improvements for Constructing Quantum Optimal Control Fields in Photo-Excited Systems
  5. Velocity-Gauge Real-Time Time-Dependent Density Functional Tight-Binding for Large-Scale Condensed Matter Systems
  6. High-dimensional multi-fidelity Bayesian optimization for quantum control
  7. GaAs Quantum Dot Confined with a Woods–Saxon Potential: Role of Structural Parameters on Binding Energy and Optical Absorption
  8. Accelerating quantum optimal control of multi-qubit systems with symmetry-based Hamiltonian transformations
  9. FLUID-GPT (Fast Learning to Understand and Investigate Dynamics with a Generative Pre-Trained Transformer): Efficient Predictions of Particle Trajectories and Erosion
  10. Beyond Conventional Density Functional Theory: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances
  11. FLUID-GPT (Fast Learning to Understand and Investigate Dynamics with a Generative Pre-Trained Transformer): Efficient Predictions of Particle Trajectories and Erosion
  12. Beyond Conventional DFT: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances (PFAS)
  13. Surface‐modified Ag@Ru‐P25 for photocatalytic CO2 conversion with high selectivity over CH4 formation at the solid–gas interface
  14. A Review of Emerging Photo-Induced Degradation Methods for Per- and Polyfluoroalkyl Substances (PFAS) in Water
  15. Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations
  16. Anatomy of High-Performance GEMM with Online Fault Tolerance on GPUs
  17. Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations
  18. Non-Empirical and Self-Interaction Corrections for DFTB: Towards Accurate Quantum Simulations for Large Mesoscale Systems (Final Report)
  19. Degradation of Perfluorooctanoic Acid on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations
  20. Efficient predictions of formation energies and convex hulls from density functional tight binding calculations
  21. Degradation of Perfluorooctanoic Acid (PFOA) on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations
  22. Front Cover
  23. Photo-Responsive Signatures in a Porous Organic Polymer Enable Visible Light-Driven CO2 Photofixation
  24. GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems
  25. GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems
  26. Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package
  27. Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package
  28. Progress and Outlook of Solar-Powered Biomass for Biorefineries: A Minireview
  29. Light-induced Weyl semiconductor-to-metal transition mediated by Peierls instability
  30. Reduced Energy Cost of Ammonia Synthesis Via RF Plasma Pulsing
  31. Influence of the Intrinsic Nanocore Environment in a Pd-Metalated Porous Organic Polymer for Catalytic Biomass-Derived Furfural Upgrading
  32. Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics
  33. Harnessing Semi-Supervised Machine Learning to Automatically Predict Bioactivities of Per- and Polyfluoroalkyl Substances (PFASs)
  34. Harnessing Semi-Supervised Machine Learning to Automatically Predict Bioactivities of Per- and Polyfluoroalkyl Substances (PFASs)
  35. Effects of magnetic, electric, and intense laser fields on the optical properties of AlGaAs/GaAs quantum wells for terahertz photodetectors
  36. HADOKEN: An open-source software package for predicting electron confinement effects in various nanowire geometries and configurations
  37. Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations
  38. Plasmon-induced excitation energy transfer in silver nanoparticle dimers: A real-time TDDFTB investigation
  39. Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations
  40. Predicting Complex Erosion Profiles in Steam Distribution Headers with Convolutional and Recurrent Neural Networks
  41. Single amino acid bionanozyme for environmental remediation
  42. HADOKEN: An Open-Source Software Package for Predicting Electron Confinement Effects in Various Nanowire Geometries and Configurations
  43. Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems
  44. Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory
  45. HADOKEN: An Open-Source Software Package for Predicting Electron Confinement Effects in Various Nanowire Geometries and Configurations
  46. Harnessing deep reinforcement learning to construct time-dependent optimal fields for quantum control dynamics
  47. Electrocatalytic water oxidation performance in an extended porous organic framework with a covalent alliance of distinct Ru sites
  48. Rerouting Pathways of Solid-State Ammonia Borane Energy Release
  49. Nanoarchitectonics of Metal-Free Porous Polyketone as Photocatalytic Assemblies for Artificial Photosynthesis
  50. 6 nm super-resolution optical transmission and scattering spectroscopic imaging of carbon nanotubes using a nanometer-scale white light source
  51. High-Temperature Decomposition of Diisopropyl Methylphosphonate on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics
  52. Acceleration of Parallel-Blocked QR Decomposition of Tall-and-Skinny Matrices on FPGAs
  53. High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics
  54. High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics
  55. Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory
  56. Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory
  57. Machine Learning: New Ideas and Tools in Environmental Science and Engineering
  58. Modulating the conductance in graphene nanoribbons with multi-barriers under an applied voltage
  59. Quantum tunneling mechanisms in monolayer graphene modulated by multiple electrostatic barriers
  60. Modulating the Conductance in Graphene Nanoribbons with Multi-Barriers Under an Applied Voltage
  61. Modulating the Conductance in Graphene Nanoribbons with Multi-Barriers Under an Applied Voltage
  62. Quantum Tunneling Mechanisms in Monolayer Graphene Modulated by Multiple Electrostatic Barriers
  63. Quantum Tunneling Mechanisms in Monolayer Graphene Modulated by Multiple Electrostatic Barriers
  64. Quantum Tunneling Characteristics in Monolayer Graphene Modulated by Multiple Electrostatic Barriers
  65. Ab initio metadynamics calculations reveal complex interfacial effects in acetic acid deprotonation dynamics
  66. Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations
  67. Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations
  68. Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations
  69. Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics
  70. Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics
  71. NIC-CAGE: An open-source software package for predicting optimal control fields in photo-excited chemical systems
  72. Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems
  73. Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab Initio Molecular Dynamics
  74. Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics
  75. Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments
  76. Improved Band Gaps and Structural Properties from Wannier-Fermi-Lowdin Self-Interaction Corrections for Periodic Systems
  77. Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments
  78. Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields
  79. Single amino acid bionanozyme for environmental remediation
  80. Structural Dependence of Reductive Defluorination of Linear PFAS Compounds in a UV/Electrochemical System
  81. Ultrafast photoinduced band splitting and carrier dynamics in chiral tellurium nanosheets
  82. Ring currents modulate optoelectronic properties of aromatic chromophores at 25 T
  83. NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems
  84. NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems
  85. Field Programmable Gate Arrays for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations
  86. Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations
  87. Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations
  88. Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations
  89. Water-Mediated Electronic Structure of Oligopeptides Probed by Their UV Circular Dichroism, Absorption Spectra, and Time-Dependent DFT Calculations
  90. Fractional occupation numbers and self‐interaction correction‐scaling methods with the Fermi‐Löwdin orbital self‐interaction correction approach
  91. Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach
  92. Degradation of Perfluoroalkyl Ether Carboxylic Acids with Hydrated Electrons: Structure–Reactivity Relationships and Environmental Implications
  93. Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach
  94. Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons
  95. Harnessing deep neural networks to solve inverse problems in quantum dynamics: machine-learned predictions of time-dependent optimal control fields
  96. Ab initio metadynamics calculations of dimethylamine for probing pKb variations in bulk vs. surface environments
  97. Charge-density induced discrimination of halides with a rigid dinuclear copper(ii) complex
  98. Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons
  99. Charge density wave hampers exciton condensation in 1T−TiSe2<...
  100. Non-proteinaceous hydrolase comprised of a phenylalanine metallo-supramolecular amyloid-like structure
  101. Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics
  102. Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics
  103. A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal
  104. A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal
  105. Materials Compatibility in Rechargeable Aluminum Batteries: Chemical and Electrochemical Properties between Vanadium Pentoxide and Chloroaluminate Ionic Liquids
  106. Potential-Driven Electron Transfer Lowers the Dissociation Energy of the C–F Bond and Facilitates Reductive Defluorination of Perfluorooctane Sulfonate (PFOS)
  107. Photochemistry of Plasmonic Titanium Nitride Nanocrystals
  108. Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon‐Sulfur [n]Helicenes
  109. Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials
  110. An Experimental and Modeling Study of Nanoparticle Formation and Growth from Dimethylamine and Nitric Acid
  111. Covalent Atomic Bridges Enable Unidirectional Enhancement of Electronic Transport in Aligned Carbon Nanotubes
  112. A high-spin ground-state donor-acceptor conjugated polymer
  113. Covalent Atomic Bridges Enable Unidirectional Enhancement of Electronic Transport in Aligned Carbon Nanotubes
  114. A New Interpretation of the Structure and Solvent Dependence of the Far UV Circular Dichroism Spectrum of Short Oligopeptides
  115. Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems
  116. Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems
  117. Defluorination of Per- and Polyfluoroalkyl Substances (PFASs) with Hydrated Electrons: Structural Dependence and Implications to PFAS Remediation and Management
  118. A new interpretation of the structure and solvent dependence of the far UV circular dichroism spectrum of short oligopeptides
  119. The diamine cation is not a chemical example where density functional theory fails
  120. Additional Insights between Fermi–Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT
  121. A Highly Stretchy, Transparent Elastomer with the Capability to Automatically Self‐Heal Underwater
  122. Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken‐Symmetry DFT and new CCSD(T) benchmarks
  123. Confined Lithium–Sulfur Reactions in Narrow-Diameter Carbon Nanotubes Reveal Enhanced Electrochemical Reactivity
  124. High Magnetic Field Detunes Vibronic Resonances in Photosynthetic Light Harvesting
  125. Size resolved chemical composition of nanoparticles from reactions of sulfuric acid with ammonia and dimethylamine
  126. Thermoelectric Performance of an Open-Shell Donor–Acceptor Conjugated Polymer Doped with a Radical-Containing Small Molecule
  127. Correlating Li+-Solvation Structure and its Electrochemical Reaction Kinetics with Sulfur in Subnano Confinement
  128. Preferential Charge Generation at Aggregate Sites in Narrow Band Gap Infrared Photoresponsive Polymer Semiconductors
  129. An MM and QM Study of Biomimetic Catalysis of Diels-Alder Reactions Using Cyclodextrins
  130. Highly selective and sensitive macrocycle-based dinuclear foldamer for fluorometric and colorimetric sensing of citrate in water
  131. Effect of quantum tunneling on the efficiency of excitation energy transfer in plasmonic nanoparticle chain waveguides
  132. Is a cross-β-sheet structure of low molecular weight peptides necessary for the formation of fibrils and peptide hydrogels?
  133. Outstanding Reviewers for Journal of Materials Chemistry C in 2017
  134. Persistent radical anion polymers based on naphthalenediimide and a vinylene spacer
  135. Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs Dispersion
  136. Anion Complexation Studies of 3-Nitrophenyl-Substituted Tripodal Thiourea Receptor: A Naked-Eye Detection of Sulfate via Fluoride Displacement Assay
  137. Correction to Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas
  138. Polycation Binders: An Effective Approach toward Lithium Polysulfide Sequestration in Li–S Batteries
  139. Solvation Structure of Surface-Supported Amine Fragments: A Molecular Dynamics Study
  140. On the non-thermal plasma synthesis of nickel nanoparticles
  141. Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas
  142. Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach
  143. A Non-Thermal Plasma Route to Plasmonic TiN Nanoparticles
  144. Donor–acceptor polymers with tunable infrared photoresponse
  145. Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods
  146. A Transparent, Self‐Healing, Highly Stretchable Ionic Conductor
  147. Sultam-Based Hetero[5]helicene: Synthesis, Structure, and Crystallization-Induced Emission Enhancement
  148. Electric potential invariants and ions-in-molecules effective potentials for molecular Rydberg states
  149. Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study
  150. Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations
  151. Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations
  152. Polarizabilities of π-Conjugated Chains Revisited: Improved Results from Broken-Symmetry Range-Separated DFT and New CCSD(T) Benchmarks
  153. Effect of Dipolar Molecule Structure on the Mechanism of Graphene-Enhanced Raman Scattering
  154. Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes
  155. Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys
  156. Iterative Reductive Aromatization/Ring-Closing Metathesis Strategy toward the Synthesis of Strained Aromatic Belts
  157. Investigating the Reactivity of 1,4-Anthracene-Incorporated Cycloparaphenylene
  158. Real-Time Quantum Dynamics Reveals Complex, Many-Body Interactions in Solvated Nanodroplets
  159. Solid state lithiation–delithiation of sulphur in sub-nano confinement: a new concept for designing lithium–sulphur batteries
  160. Density Functional Theory Methods for Computing and Predicting Mechanical Properties
  161. Ultrafast Dynamics at 25T in Photosynthetic Protein Complexes
  162. Giant Raman Response to the Encapsulation of Sulfur in Narrow Diameter Single-Walled Carbon Nanotubes
  163. Breaking Badly: DFT-D2 Gives Sizeable Errors for Tensile Strengths in Palladium-Hydride Solids
  164. Isolation of Pristine Electronics Grade Semiconducting Carbon Nanotubes by Switching the Rigidity of the Wrapping Polymer Backbone on Demand
  165. Linearity response of Ca2+-doped CeBr3as a function of gamma-ray energy
  166. Poly((2-alkylbenzo[1,2,3]triazole-4,7-diyl)vinylene)s for organic solar cells
  167. Quantum confinement of excitons in wurtzite InP nanowires
  168. The Importance of Short- and Long-Range Exchange on Various Excited State Properties of DNA Monomers, Stacked Complexes, and Watson–Crick Pairs
  169. A prediction of dislocation-free CdTe/CdS photovoltaic multilayers via nano-patterning and composition grading
  170. Colorimetric and optical discrimination of halides by a simple chemosensor
  171. Binding and selectivity of dihydrogen phosphate by H-bond donors and acceptors in a tripodal-based thiourea receptor
  172. Assessing backbone solvation effects in the conformational propensities of amino acid residues in unfolded peptides
  173. A highly efficient dinuclear Cu(ii) chemosensor for colorimetric and fluorescent detection of cyanide in water
  174. Analytical Bond-Order Potential for the Cd–Te–Se Ternary System
  175. Macromol. Rapid Commun. 17/2014
  176. Solution-Processable Donor-Acceptor Polymers with Modular Electronic Properties and Very Narrow Bandgaps
  177. Orientation of a Monolayer of Dipolar Molecules on Graphene from X-ray Absorption Spectroscopy
  178. An exclusive fluoride receptor: fluoride-induced proton transfer to a quinoline-based thiourea
  179. Raman Enhancement of a Dipolar Molecule on Graphene
  180. Understanding Gas Phase Modifier Interactions in Rapid Analysis by Differential Mobility-Tandem Mass Spectrometry
  181. Results for aliovalent doping of CeBr3 with Ca2+
  182. Novel metal–organic framework linkers for light harvesting applications
  183. Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT
  184. Energy and charge transfer by donor–acceptor pairs confined in a metal–organic framework: a spectroscopic and computational investigation
  185. Anion directed conformational diversities of an arene based hexa-amide receptor and recognition of the [F4(H2O)6]4− cluster
  186. A refined parameterization of the analytical Cd–Zn–Te bond-order potential
  187. Functionalization of Single-Wall Carbon Nanotubes with Chromophores of Opposite Internal Dipole Orientation
  188. Studies on Ca2+-doped CeBr3scintillating materials
  189. Nano-Ordering of Donor-Acceptor Interactions Using Metal-Organic Frameworks as Scaffolds
  190. Atomistic potentials for palladium–silver hydrides
  191. Optical, Structural, and Numerical Investigations of GaAs/AlGaAs Core–Multishell Nanowire Quantum Well Tubes
  192. Bridgehead Imine Substituted Cyclopentadithiophene Derivatives: An Effective Strategy for Band Gap Control in Donor–Acceptor Polymers
  193. Physical removal of metallic carbon nanotubes from nanotube network devices using a thermal and fluidic process
  194. Electronic structure of the S1state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations
  195. Photophysical and theoretical investigations of the [8]cycloparaphenylene radical cation and its charge-resonance dimer
  196. A new approach toward transition state spectroscopy
  197. Optical spectroscopy of quantum confined states in GaAs/AlGaAs quantum well tubes
  198. Analytical bond-order potential for the Cd-Zn-Te ternary system
  199. Synthesis, Characterization, and Computational Studies of Cycloparaphenylene Dimers
  200. Spectral- and Pulse-Shape Discrimination in Triplet-Harvesting Plastic Scintillators
  201. PAMELA: An open-source software package for calculating nonlocal exact exchange effects on electron gases in core-shell nanowires
  202. Molecular Dynamics Studies of Dislocations in CdTe Crystals from a New Bond Order Potential
  203. An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular Motion
  204. Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases
  205. A Self-Assembled Fluoride–Water Cyclic Cluster of [F(H 2 O)] 4 4– in a Molecular Box
  206. Defect formation dynamics during CdTe overlayer growth
  207. Melt-Growth Dynamics in CdTe Crystals
  208. Comparison of Molecular Dynamics with Classical Density Functional and Poisson–Boltzmann Theories of the Electric Double Layer in Nanochannels
  209. High-fidelity simulations of CdTe vapor deposition from a bond-order potential-based molecular dynamics method
  210. Analytical bond-order potential for the cadmium telluride binary system
  211. Spectroscopic, Structural, and Theoretical Studies of Halide Complexes with a Urea-Based Tripodal Receptor
  212. A Quinoline Based bis-Urea Receptor for Anions: A Selective Receptor for Hydrogen Sulfate
  213. Publisher's Note: “A quantum defect model for the s, p, d, and f Rydberg series of CaF” [J. Chem. Phys. 134, 114313 (2011)]
  214. Self-assembly of ordered water tetramers in an encapsulated [Br(H2O)12]− complex
  215. Reversible, opto-mechanically induced spin-switching in a nanoribbon-spiropyran hybrid material
  216. Anomalous Optoelectronic Properties of Chiral Carbon Nanorings…and One Ring to Rule Them All(23)
  217. Spectroscopic Properties of Nanotube–Chromophore Hybrids
  218. Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations
  219. Electron beam synthesis of metal and semiconductor nanoparticles using metal–organic frameworks as ordered precursors
  220. Nanoscale Effects on Heterojunction Electron Gases in GaN/AlGaN Core/Shell Nanowires
  221. Self-assembled cyclic oligothiophene nanotubes: Electronic properties from a dispersion-corrected hybrid functional
  222. Accuracy of existing atomic potentials for the CdTe semiconductor compound
  223. A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling
  224. Thermochemistry of Alane Complexes for Hydrogen Storage: A Theoretical and Experimental Investigation
  225. A C 3 Symmetric Nitrate Complex with a Thiophene-Based Tripodal Receptor
  226. A quantum defect model for the s, p, d, and f Rydberg series of CaF
  227. Electronically Excited States of Vitamin B 12 : Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods
  228. Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory
  229. Stress Sensing in Polycaprolactone Films via an Embedded Photochromic Compound
  230. Charge-Assisted Encapsulation of Two Chlorides by a Hexaprotonated Azamacrocycle
  231. Formation of an Amine-Water Cyclic Pentamer: A New Type of Water Cluster in a Polyazacryptand
  232. Rational design of a macrocycle-based chemosensor for anions
  233. Optoelectronic Properties of Carbon Nanorings: Excitonic Effects from Time-Dependent Density Functional Theory
  234. Color Detection Using Chromophore-Nanotube Hybrid Devices
  235. Enhanced photocurrent efficiency of a carbon nanotube p–n junction electromagnetically coupled to a photonic structure
  236. Noncovalent interactions in supramolecular complexes: A study on corannulene and the double concave buckycatcher
  237. Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory
  238. Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study
  239. (E)-4-[(4-Nitrophenyl)diazenyl]phenyl anthracene-9-carboxylate
  240. Separation of long-range and short-range interactions in Rydberg states of diatomic molecules
  241. Evolution of Chemical Bonding during HCN⇄HNC Isomerization as Revealed through Nuclear Quadrupole Hyperfine Structure
  242. Evolution of Chemical Bonding during HCN⇄HNC Isomerization as Revealed through Nuclear Quadrupole Hyperfine Structure
  243. An embedded-atom method interatomic potential for Pd–H alloys
  244. (E)-2-{Ethyl[4-(4-nitrophenyldiazenyl)phenyl]amino}ethyl anthracene-9-carboxylate
  245. Nuclear quadrupole hyperfine structure in HC14N/H14NC and DC15N/D15NC isomerization: a diagnostic tool for characterizing vibrational localization
  246. Charge-Transfer Properties of Dye-Sensitized Solar Cells via Long-Range-Corrected Density Functional Theory
  247. Studies of intersystem crossing dynamics in acetylene
  248. Thermodynamic calculations for molecules with asymmetric internal rotors. II. Application to the 1,2-dihaloethanes
  249. Thermodynamic calculations for molecules with asymmetric internal rotors—application to 1,3-butadiene
  250. Electronic Signatures of Large Amplitude Motions:  Dipole Moments of Vibrationally Excited Local-Bend and Local-Stretch States of S 0 Acetylene †
  251. Accurate Inertias for Large-Amplitude Motions:  Improvements on Prevailing Approximations
  252. Analytical calculations of molecular integrals for multielectron R-matrix methods
  253. Effects of large-amplitude torsions on partition functions: beyond the conventional separability assumption
  254. A theoretical and experimental kinetic study of phenyl radical addition to butadiene
  255. Temperature and Molecular Size Dependence of the High-Pressure Limit
  256. Defluorination of Per- and Polyfluoroalkyl Substances (PFASs) with Hydrated Electrons: Structural Dependence and Implications to PFAS Remediation and Management
  257. Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs Dispersion
  258. Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations