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Microwave spectrum and rotational isomerism in butene-1
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van der Waals corrections to density functional theory calculations: Methane, ethane, ethylene, benzene, formaldehyde, ammonia, water, PBE, and CPMD
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Efficient linear scaling geometry optimization and transition-state search for direct wavefunction optimization schemes in density functional theory using a plane-wave basis
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June 2003 |
Dissociation of Water on Defective Carbon Substrates
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September 2005 |
Direct evidence for atomic defects in graphene layers
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August 2004 |
Argon-matrix-isolation Raman spectra and density functional study of 1,3-butadiene conformers
- Choi, Cheol Ho; Kertesz, Miklos; Dobrin, Sergey
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 102, Issue 1-6
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Effect of confinement by porous materials on chemical reaction kinetics
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Search for stationary points on surfaces
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Interlayer spacing anomaly of single-wall carbon nanohorn aggregate
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May 2000 |
Evidence for a gauche minor conformer of 1,3-butadiene
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Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores
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December 2001 |
Limitations of current density functional theories for the description of partial π-bond breaking
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September 1997 |
Multi-scale Molecular Modeling of Chemical Reactivity
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September 2004 |
Description of C(sp 2 )−C(sp 2 ) Rotation in Butadiene by Density Functionals
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December 2001 |
Chemistry Inside Carbon Nanotubes: the Menshutkin S N 2 Reaction
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February 2002 |
Chemical reaction equilibrium in nanoporous materials: NO dimerization reaction in carbon slit nanopores
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February 2006 |
Carbon−Carbon Rotational Barriers in Butane, 1-Butene, and 1,3-Butadiene
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January 1996 |
Adsorption and Dimerization of NO Inside Single-Walled Carbon NanotubesAn Infrared Spectroscopic Study
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Gauche- versus s-cis-butadiene revisited: a molecular dynamics simulation of the Ar matrix effect
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Torsional potential of 1, 3-butadiene: ab initio calculations
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January 2001 |
Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde
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August 2006 |
Effect of Confinement on Chemical Reactions
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July 2005 |
Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction
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September 2003 |
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
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April 1990 |
Rotational potential surface for alkanes: Basis set and electron correlation effects on the conformations of n ‐butane
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Single-Bond Torsional Potentials in Conjugated Systems: A Comparison of ab Initio and Density Functional Results
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Effect of confinement on chemical reaction equilibria: The reactions 2NO⇔(NO)2 and N2+3H2⇔2NH3 in carbon micropores
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January 2001 |
Conformational Analysis of 2,2′-bifuran: Correlated High-level Ab initio and DFT Results
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February 2006 |
Reaction of dimerized NOx (x = 1 or 2) with sulfur dioxide in a restricted slit-shaped micropore space
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November 1991 |
Enthalpy Difference between Conformers of n-Butane and the Potential Function Governing Conformational Interchange
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Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
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March 2001 |
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Enhancement of nitric oxide dimerization by micropore fields of activated carbon fibers
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Transferable ab Initio Intermolecular Potentials. 1. Derivation from Methanol Dimer and Trimer Calculations
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The Journal of Physical Chemistry A, Vol. 103, Issue 48
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The classical equation of state of gaseous helium, neon and argon
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Electronic and structural properties of carbon nanohorns
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