All Stories

  1. Nearly Exclusive Growth of Small Diameter Semiconducting Single-Wall Carbon Nanotubes from Organic Chemistry Synthetic End-Cap Molecules
  2. Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
  3. Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH3OH)n (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations
  4. Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study
  5. A Strap Strategy for Construction of an Excited-State Intramolecular Proton Transfer (ESIPT) System with Dual Fluorescence
  6. Nonequilibrium quantum chemical molecular dynamics simulations of C60 to SiC heterofullerene conversion
  7. Hybridization of a Flexible Cyclooctatetraene Core and Rigid Aceneimide Wings for Multiluminescent Flapping π Systems
  8. Constraint-induced structural deformation of planarized triphenylboranes in the excited state
  9. Catalytic covalent organic frameworks via pore surface engineering
  10. Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations
  11. Graphene nucleation on a surface-molten copper catalyst: quantum chemical molecular dynamics simulations
  12. Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds
  13. Growth of carbon nanotubes via twisted graphene nanoribbons
  14. Atom-by-atom simulations of graphene growth by decomposition of SiC (0001): Impact of the substrate steps
  15. Temperature Dependence of Catalyst-Free Chirality-Controlled Single-Walled Carbon Nanotube Growth from Organic Templates
  16. Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids
  17. Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer
  18. Photochemical Double 5-exoCyclization of Alkenyl-Substituted Dithienylacetylenes: Efficient Synthesis of Diarylated Dithienofulvalenes
  19. Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations
  20. Revealing the Dual Role of Hydrogen for Growth Inhibition and Defect Healing in Polycyclic Aromatic Hydrocarbon Formation: QM/MD Simulations
  21. A π-Conjugated System with Flexibility and Rigidity That Shows Environment-Dependent RGB Luminescence
  22. Carbon Coating Precedes SWCNT Nucleation on Silicon Nanoparticles: Insights from QM/MD Simulations
  23. Control of Crystallinity and Porosity of Covalent Organic Frameworks by Managing Interlayer Interactions Based on Self-Complementary π-Electronic Force
  24. Charge Dynamics in A Donor-Acceptor Covalent Organic Framework with Periodically Ordered Bicontinuous Heterojunctions
  25. Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra
  26. TICT fluorescence of N-borylated 2,5-diarylpyrroles: a gear like dual motion in the excited state
  27. Origin of the size-dependent fluorescence blueshift in [n]cycloparaphenylenes
  28. Large pore donor–acceptor covalent organic frameworks
  29. High-temperature transformation of Fe-decorated single-wall carbon nanohorns to nanooysters: a combined experimental and theoretical study
  30. Electrical Switching Behavior of a [60]Fullerene-Based Molecular Wire Encapsulated in a Syndiotactic Poly(methyl methacrylate) Helical Cavity
  31. Kinetic Isotope Effect in the Hydrogenation and Deuteration of Graphene
  32. Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium
  33. Single-walled Carbon Nanotube Growth from Chiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Growth Rates
  34. Coupled Cluster and Density Functional Theory Calculations of Atomic Hydrogen Chemisorption on Pyrene and Coronene as Model Systems for Graphene Hydrogenation
  35. Dimerization-Initiated Preferential Formation of Coronene-Based Graphene Nanoribbons in Carbon Nanotubes
  36. Erratum: Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability [Phys. Rev. Lett. 107 , 175506 (2011)]
  37. Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics
  38. Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes
  39. An Ambipolar Conducting Covalent Organic Framework with Self-Sorted and Periodic Electron Donor-Acceptor Ordering
  40. Optimization of a Genetic Algorithm for the Functionalization of Fullerenes
  41. In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges
  42. Theoretical Insights into Chirality‐Controlled SWCNT Growth from a Cycloparaphenylene Template
  43. Substituent Effects on Twisted Internal Charge Transfer Excited States of N- Borylated Carbazoles and (Diphenylamino)boranes
  44. High-Rate Charge-Carrier Transport in Porphyrin Covalent Organic Frameworks: Switching from Hole to Electron to Ambipolar Conduction
  45. Molecular and electronic structures of endohedral fullerenes, Sc2 C2 @C 3v -C82 and Sc2 @C 3v -C82 : Benchmark for SCC-DFTB and proposal of new inner cluster structures
  46. Sub-surface nucleation of graphene precursors near a Ni(111) step-edge
  47. Time-dependent quantum dynamical simulations of C2condensation under extreme conditions
  48. Combined experimental and theoretical studies on the photophysical properties of cycloparaphenylenes
  49. A Simulation of Possible Carbon Nanotubes Slitting in a CMOS Compatible Way
  50. Hot Giant Fullerenes Eject and Capture C 2 Molecules: QM/MD Simulations with Constant Density
  51. Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations
  52. Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability
  53. Determination of Local Chirality in Irregular Single-Walled Carbon Nanotubes Based on Individual Hexagons
  54. Electronic properties of hydrogenated quasi-free-standing graphene
  55. Synthesis of 1-Phospha-2-boraacenaphthenes: Reductive 1,2-Aryl Migration of 1-Diarylboryl-8-dichlorophosphinonaphthalenes
  56. An n -Channel Two-Dimensional Covalent Organic Framework
  57. Self-Consistent-Charge Density-Functional Tight-Binding/MD Simulation of Transition Metal Catalyst Particle Melting and Carbide Formation
  58. Evidence for a New Two-Dimensional C4H-Type Polymer Based on Hydrogenated Graphene
  59. Zwitterionic Ladder Stilbenes with Phosphonium and Borate Bridges: Intramolecular Cascade Cyclization and Structure–Photophysical Properties Relationship
  60. Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems
  61. Growth of Linear Carbon Chains inside Thin Double-Wall Carbon Nanotubes
  62. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials
  63. Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes
  64. Do SiO2 and carbon-doped SiO2 nanoparticles melt? Insights from QM/MD simulations and ramifications regarding carbon nanotube growth
  65. Fullerenes: formation, stability, and reactivity
  66. A π-stacked phenylacetylene dimer
  67. Thermal annealing of SiC nanoparticles induces SWNT nucleation: evidence for a catalyst-independent VSS mechanism
  68. Regioselectivity control of graphene functionalization by ripples
  69. Quantum Chemistry
  70. SWNT Nucleation from Carbon-Coated SiO2 Nanoparticles via a Vapor−Solid−Solid Mechanism
  71. QM/MD Simulation of SWNT Nucleation on Transition-Metal Carbide Nanoparticles
  72. Collision-induced fusion of two C 60 fullerenes: Quantum chemical molecular dynamics simulations
  73. Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires
  74. Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods
  75. Convergence in the Evolution of Nanodiamond Raman Spectra with Particle Size: A Theoretical Investigation
  76. Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth, and Healing Determined Using QM/MD Methods
  77. Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations
  78. Temperature and pressure dependence of molecular adsorption on single wall carbon nanotubes and the existence of an “adsorption/desorption pressure gap”
  79. Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Reactions of NO and NO 2 with Monovacancy Defects on Graphite (0001) Surfaces
  80. Carbon Spiral Helix: A Nanoarchitecture Derived from Monovacancy Defects in Graphene
  81. Polyyne Chain Growth and Ring Collapse Drives Ni-Catalyzed SWNT Growth: A QM/MD Investigation
  82. Quantum Chemical Molecular Dynamics Simulations of Dynamic Fullerene Self-Assembly in Benzene Combustion
  83. Quantum Chemical Prediction of Pathways and Rate Constants for Reactions of CO and CO 2 with Vacancy Defects on Graphite (0001) Surfaces
  84. Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle
  85. Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review
  86. Strong Electron Correlations Determine Energetic Stability and Electronic Properties of Er-Doped Goldberg-Type Silicon Quantum Dots
  87. Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation
  88. Quantum Chemical Molecular Dynamics Simulations of Dynamic Fullerene Self-Assembly in Benzene Combustion
  89. Molecular dynamics simulation of hydrogen atom sputtering on the surface of graphite with defect and edge
  90. Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations
  91. Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster
  92. Temperature Dependence of Iron-Catalyzed Continued Single-Walled Carbon Nanotube Growth Rates: Density Functional Tight-Binding Molecular Dynamics Simulations
  93. Macro- and Microsimulations for a Sublimation Growth of SiC Single Crystals
  94. Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42
  95. Interaction of Acetone with Single Wall Carbon Nanotubes at Cryogenic Temperatures: A Combined Temperature Programmed Desorption and Theoretical Study
  96. Analysis of the Relationship between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature: Chiral Nanotubes
  97. Rapid Growth of a Single-Walled Carbon Nanotube on an Iron Cluster: Density-Functional Tight-Binding Molecular Dynamics Simulations
  98. RhI-catalyzed aldol-type reaction of organonitriles under mild conditions
  99. Carbon Nanotubes Grow on the C Face of SiC (0001̄) during Sublimation Decomposition:  Quantum Chemical Molecular Dynamics Simulations
  100. The Mechanisms of the Reactions of W and W + with CO x ( x = 1, 2):  A Computational Study †
  101. Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method:  Sc, Ti, Fe, Co, and Ni
  102. Comparison of Interfacial Electron Transfer through Carboxylate and Phosphonate Anchoring Groups †
  103. Comparison of Geometric, Electronic, and Vibrational Properties for Isomers of Small Fullerenes C 20 −C 36 †
  104. Quantum Chemical Molecular Dynamics Study of "Shrinking" of Hot Giant Fullerenes
  106. Mechanisms of the Reactions of W and W + with NO x ( x = 1, 2):  A Computational Study
  107. Quantum Chemical Study of the Dissociative Adsorption of OH and H 2 O on Pristine and Defective Graphite (0001) Surfaces: Reaction Mechanisms and Kinetics
  108. Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C28, C60, and C70
  109. Origin of the Linear Relationship between CH 2 /NH/O−SWNT Reaction Energies and Sidewall Curvature: Armchair Nanotubes
  110. Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of CO x and NO x on the Graphite (0001) Surface
  111. The C 60 Formation Puzzle “Solved”:  QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism
  112. Theory and experiment agree: Single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface
  113. Fe/C Interactions During SWNT Growth with C2 Feedstock Molecules: A Quantum Chemical Molecular Dynamics Study
  114. Mechanisms of the Reactions of W and W + with H 2 O:  Computational Studies
  115. A Study of the Reaction of N + with O 2 :  Experimental Quantification of NO + (a 3 ∑ + ) Production (298−500 K) and Computational Study of the Overall Reaction Pathways †
  116. Water Clusters on Graphite:  Methodology for Quantum Chemical A Priori Prediction of Reaction Rate Constants
  117. Sensitivity of Ammonia Interaction with Single-Walled Carbon Nanotube Bundles to the Presence of Defect Sites and Functionalities
  118. Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers
  119. Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics
  120. Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method
  121. Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes †
  122. Oxidation of Alkyl Ions, CnH2n+1+ (n = 1−5), in Reactions with O2 and O3 in the Gas Phase
  123. The internal coordinate path Hamiltonian; application to methanol and malonaldehyde
  124. From C 2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics
  125. Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation
  126. Formation of Fullerene Molecules from Carbon Nanotubes:  A Quantum Chemical Molecular Dynamics Study
  127. Theoretical Study of Structure and Raman Spectra for Models of Carbon Nanotubes in Their Pristine and Oxidized Forms
  128. ONIOM Study of Ring Opening and Metal Insertion Reactions with Derivatives of C 60 :  Role of Aromaticity in the Opening Process
  129. Dipole moments of highly vibrationally excited HCN: Theoretical prediction of an experimental diagnostic for delocalized states
  130. Ab initio investigation of the potential energy profiles for the gas phase CH4+O2+(2Πg) reaction system
  131. Directab initiovariational calculation of vibrational energies of the H2O⋯Cl− complex and resolution of experimental differences
  132. A molecular orbital study on H and H2 elimination pathways from methane, ethane, and propane
  133. Ab initio and density functional study on the mechanism of the C2H2++methanol reaction
  134. Combined ab initio and density functional study on polaron to bipolaron transitions in oligophenyls and oligothiophenes
  135. Lithium- and chlorine-doped biphenyl dimers as models for interchain polarons and bipolarons — a density functional study
  136. An ab initio study of the vibrational spectra of Li-doped thiophene, bithiophene, benzene and biphenyl as model systems for (bi)polaronic defects
  137. Electronic Structure and Properties of Trihalogen Cations X 3 + and XY 2 + (X, Y = F, Cl, Br, I)
  138. Substituent Effects of -NO and -NO2, Groups in Aromatic Systems
  139. Anabinitioinvestigation of the charge‐transfer complexes of alkali atoms with oligo (α,α′) thiophenes and oligoparaphenylenes: A model calculation on polaronic and bipolaronic defect structures