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The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2011, Volume 115, Issue 41, pp. 11115 - 11118
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 04/2012, Volume 45, Issue 4, pp. 663 - 672
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 01/2019, Volume 25, Issue 6, pp. 1367 - 1368
The In My Element series celebrates the personal accounts from Chemistry – A European Journal Editorial Board members for the 2019 International Year of the... 
BOND | CHEMISTRY, MULTIDISCIPLINARY | Hydrogen | Organic chemistry | Periodic table | Hydrogen ion concentration
Journal Article
Nature Communications, ISSN 2041-1723, 12/2018, Volume 9, Issue 1, pp. 2831 - 9
Nitrogen doping of graphene significantly affects its chemical properties, which is particularly important in molecular sensing and electrocatalysis... 
FUNCTIONALIZATION | IRON PHTHALOCYANINE | CARBON | FE-PHTHALOCYANINE | COVALENT | FIELD | MULTIDISCIPLINARY SCIENCES | NITROGEN | GAS | ADSORPTION | MOLECULES | Atomic force microscopy | Image resolution | Orbitals | Spin transition | Iron | Nitrogen | Electron spin | Molecular chains | Organic chemistry | Microscopy | Graphene | Dopants | Chemical properties | Coordination compounds | Electron density
Journal Article
1980, Studies in physical and theoretical chemistry, ISBN 9780444997852, Volume 3, 245
Book
Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5155 - 5187
In the field of noncovalent interactions a new paradigm has recently become popular. It stems from the analysis of molecular electrostatic potentials and... 
Journal Article
Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5038 - 5071
Data sets of benchmark interaction energies in noncovalent complexes are an important tool for quantifying the accuracy of computational methods used in this... 
FULL CCSDT MODEL | CORRELATED MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | CONSISTENT BASIS-SETS | INCLUDING DISPERSION CORRECTIONS | VIRTUAL ORBITAL SPACE | DENSITY-FUNCTIONAL-THEORY | SIDE-CHAIN INTERACTIONS | CHEMISTRY, MULTIDISCIPLINARY | BASIS-SET CONVERGENCE | COUPLED-CLUSTER THEORY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2013, Volume 9, Issue 5, pp. 2151 - 2155
We have quantified the effects of approximations usually made even in accurate CCSD(T)/CBS calculations of noncovalent interactions, often considered as the... 
CHEMISTRY, PHYSICAL | S66 | DATABASE | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PAIRS
Journal Article
CHEMICAL REVIEWS, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5155 - 5187
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2015, Volume 11, Issue 8, pp. 3866 - 3877
RNA hairpins capped by 5'-GNRA-3' or 5'-UNCG-3' tetraloops (TLs) are prominent RNA structural motifs. Despite their small size, a wealth of experimental data,... 
Nucleic Acid Denaturation | Proteins - metabolism | Hydrogen Bonding | Base Sequence | Proteins - chemistry | Nucleic Acid Conformation | RNA - chemistry | Molecular Dynamics Simulation | Computer simulation | Ribonucleic acids | Molecular dynamics | Mathematical models | Sampling | Chemical vapor synthesis | Folding | Standards
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2012, Volume 8, Issue 1, pp. 141 - 151
Semiempirical quantum mechanical methods with corrections for noncovalent interactions, namely dispersion and hydrogen bonds, reach an accuracy comparable to... 
Quantum Electronic Structure | BASE-PAIRS | DATABASE | DESCRIBES | INTERACTION ENERGIES | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | OPTIMIZATION | PARAMETERS | TIGHT-BINDING METHOD | GEOMETRY
Journal Article
Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, p. 5038
  Data sets of benchmark interaction energies in noncovalent complexes are an important tool for quantifying the accuracy of computational methods used in this... 
Accuracy | Approximations | Benchmarks | Quantum physics
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2009, Volume 5, Issue 4, pp. 1180 - 1185
The nature of the stabilization in lone pair···π-electron complexes was investigated using the highly accurate CCSD(T) method based on the complete basis set... 
Biomolecular Systems
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2002, Volume 365, Issue 1, pp. 89 - 94
The MP2 and CCSD(T) interaction energies of the following cyclic complexes were studied: formic acid dimer (FO-FO), formamide dimer (FA-FA), formamidine dimer... 
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2011, Volume 1, Issue 1, pp. 3 - 17
Journal Article
Chemicke Listy, ISSN 0009-2770, 05/2016, Volume 110, Issue 5, pp. 371 - 375
Journal Article
Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 4911 - 4912
Journal Article
2009, ISBN 1847558534, 300
Book
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2008, Volume 10, Issue 19, pp. 2581 - 2583
Journal Article
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