| scholarly article | Q13442814 |
| P356 | DOI | 10.1039/B313660B |
| P50 | author | Pavel Hobza | Q17227451 |
| P2860 | cites work | Generalized Gradient Approximation Made Simple | Q25938998 |
| Electronic structure calculations on workstation computers: The program system turbomole | Q29013264 | ||
| The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors | Q29039690 | ||
| THE NATURE OF THE CHEMICAL BOND. APPLICATION OF RESULTS OBTAINED FROM THE QUANTUM MECHANICS AND FROM A THEORY OF PARAMAGNETIC SUSCEPTIBILITY TO THE STRUCTURE OF MOLECULES | Q29540980 | ||
| Experimental studies of molecular interactions between nitrogen bases of nucleic acids | Q41545540 | ||
| Sexual attraction in the silkworm moth. Nature of binding of bombykol in pheromone binding protein--an ab initio study. | Q42048187 | ||
| Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations | Q44150613 | ||
| True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison w | Q44686020 | ||
| Blue-Shifting Hydrogen Bonds. | Q50502360 | ||
| Use of approximate integrals in ab initio theory. An application in MP2 energy calculations | Q56442891 | ||
| RI-MP2: first derivatives and global consistency | Q56442892 | ||
| Basis-set convergence in correlated calculations on Ne, N2, and H2O | Q56813616 | ||
| Basis-set extrapolation | Q57402364 | ||
| Predicting the binding energies of H-bonded complexes: A comparative DFT study | Q57566109 | ||
| Isomer selective IR experiments and correlated ab initio quantum chemical calculations support planar H-bonded structure of the 7-methyl adenine?adenine and stacked structure of the 9-methyl adenine?adenine base pairs | Q58445526 | ||
| The mid-IR absorption spectrum of gas-phase clusters of the nucleobases guanine and cytosine | Q58445553 | ||
| N−H···π Interactions in Indole···Benzene-h6,d6and Indole···Benzene-h6,d6Radical Cation Complexes. Mass Analyzed Threshold Ionization Experiments and Correlated ab Initio Quantum Chemical Calculations | Q58445589 | ||
| Improper, blue-shifting hydrogen bond | Q58445623 | ||
| On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds | Q58445637 | ||
| Structure and binding energy of the phenol dimer: correlated ab initio calculations compared with results from rotational coherence spectroscopy | Q58445650 | ||
| Noncovalent Interactions: A Challenge for Experiment and Theory | Q58445722 | ||
| Reliable theoretical treatment of molecular clusters: Counterpoise-corrected potential energy surface and anharmonic vibrational frequencies of the water dimer | Q58445767 | ||
| Density functional theory and molecular clusters | Q58445953 | ||
| Pairing of isolated nucleic-acid bases in the absence of the DNA backbone | Q59051921 | ||
| P921 | main subject | general chemistry | Q909510 |
| P304 | page(s) | 3-27 | |
| P577 | publication date | 2004-01-01 | |
| P1433 | published in | Annual Reports on the Progress of Chemistry Section C | Q2851791 |
| P1476 | title | 2 Theoretical studies of hydrogen bonding | |
| P478 | volume | 100 |
| Q43942195 | A ground state morphed intermolecular potential for the hydrogen bonded and van der Waals isomers in OC:HI and a prediction of an anomalous deuterium isotope effect. |
| Q88129053 | Ab initio MP2 and density functional theory computational study of AcAlaNH2 peptide hydration: a bottom-up approach |
| Q43241424 | Ab initio study of alkylation of guanine-cytosine base pair by sulfur and nitrogen mustards |
| Q38263560 | Competing intramolecular vs. intermolecular hydrogen bonds in solution |
| Q38665654 | How do hydrophobic nucleobases differ from natural DNA nucleobases? Comparison of structural features and duplex properties from QM calculations and MD simulations |
| Q50239533 | Structure, energy, vibrational spectrum, and Bader's analysis of π···H hydrogen bonds and H(-δ)···H(+δ) dihydrogen bonds. |
| Q41986784 | Theoretical in-Solution Conformational/Tautomeric Analyses for Chain Systems with Conjugated Double Bonds Involving Nitrogen(s) |
| Q52924372 | Unraveling the structure of hydrogen bond stretching mode infrared absorption bands: an anharmonic density functional theory study on 7-azaindole dimers. |
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