Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases
J Šponer, J Leszczynski… - … : Original Research on …, 2001 - Wiley Online Library
This review summarizes results concerning molecular interactions of nucleic acid bases as
revealed by advanced ab initio quantum chemical (QM) calculations published in last few …
revealed by advanced ab initio quantum chemical (QM) calculations published in last few …
Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: comparison between …
S Tsuzuki, T Uchimaru, K Matsumura, M Mikami… - Chemical Physics …, 2000 - Elsevier
Intermolecular interaction energies of parallel and T-shape benzene dimers and parallel
naphthalene dimer were calculated with MP2, MP3, MP4 (SDQ), MP4 (SDTQ), CCSD and …
naphthalene dimer were calculated with MP2, MP3, MP4 (SDQ), MP4 (SDTQ), CCSD and …
Molecular interactions of nucleic acid bases. A review of quantum-chemical studies
J Šponer, P Hobza - Collection of Czechoslovak chemical …, 2003 - cccc.uochb.cas.cz
Ab initio quantum-chemical calculations with inclusion of electron correlation significantly
contributed to our understanding of molecular interactions of DNA and RNA bases. Some of …
contributed to our understanding of molecular interactions of DNA and RNA bases. Some of …
Infrared spectra of pyrazine, pyrimidine and pyridazine in solid argon
S Breda, ID Reva, L Lapinski, MJ Nowak… - Journal of Molecular …, 2006 - Elsevier
The vibrational spectra of monomeric diazines (pyrazine, pyrimidine and pyridazine)
isolated in solid argon and of the neat crystalline phase of these compounds, at 10K, are …
isolated in solid argon and of the neat crystalline phase of these compounds, at 10K, are …
Hydrogen bonding, stacking and cation binding of DNA bases
J Šponer, J Leszczynski, P Hobza - Journal of Molecular Structure …, 2001 - Elsevier
Ab initio quantum chemical calculations with inclusion of electron correlation effects
significantly contributed to our understanding of molecular interactions of DNA bases. Some …
significantly contributed to our understanding of molecular interactions of DNA bases. Some …
Effect of basis set superposition error on the water dimer surface calculated at Hartree− Fock, Møller− Plesset, and density functional theory levels
Counterpoise (CP) corrected optimizations of water dimer using the D95++ (d, p) basis set at
various levels of MP and DFT are presented. The MP2 (full) calculations predict an …
various levels of MP and DFT are presented. The MP2 (full) calculations predict an …
C− H⊙⊙⊙ X Hydrogen Bonds of Acetylene, Ethylene, and Ethane with First-and Second-Row Hydrides
M Hartmann, SD Wetmore… - The Journal of Physical …, 2001 - ACS Publications
The structures and binding energies of a series of C− H⊙⊙⊙ X hydrogen-bonded
complexes involving acetylene, ethylene, and ethane as proton donors and the first-and …
complexes involving acetylene, ethylene, and ethane as proton donors and the first-and …
Comparison of some dispersion-corrected and traditional functionals with CCSD (T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition …
We compare dispersion and induction interactions for noble gas dimers and for Ne,
methane, and 2-butyne with HF and LiF using a variety of functionals (including some …
methane, and 2-butyne with HF and LiF using a variety of functionals (including some …
Electrostatic potential at atomic sites as a reactivity descriptor for hydrogen bonding. Complexes of monosubstituted acetylenes and ammonia
The applicability of molecular electrostatic potential values at atomic sites as a reactivity
descriptor for the process of hydrogen bonding is assessed for a series of complexes …
descriptor for the process of hydrogen bonding is assessed for a series of complexes …
Quantitative ranking of crystal packing modes by systematic calculations on potential energies and vibrational amplitudes of molecular dimers
A Gavezzotti - Journal of Chemical Theory and Computation, 2005 - ACS Publications
Quantum chemical calculations including electron correlation and calculations with the
density sums (Pixel) method have been performed on a variety of molecular dimers …
density sums (Pixel) method have been performed on a variety of molecular dimers …