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- Publications
- Influence
Hydrogen Bonding: A Theoretical Perspective
- S. Scheiner
- Chemistry
- 4 September 1997
1. Quantum Chemical Framework 2. Geometries and Energetics 3. Vibrational Spectra 4. Extended Regions of Potential Energy Surface 5. Cooperative Phenomena 6. Questionable Cases
- 1,024
- 32
Definition of the hydrogen bond (IUPAC Recommendations 2011)
- E. Arunan, Gautam R. Desiraju, +11 authors David J. Nesbitt
- Chemistry
- 8 July 2011
A novel definition for the hydrogen bond is recommended here. It takes into account the theoretical and experimental knowledge acquired over the past century. This definition insists on some… Expand
Electronic structure and bonding in metal porphyrins, metal=Fe, Co, Ni, Cu, Zn
- M. Liao, S. Scheiner
- Chemistry
- 17 June 2002
A systematic theoretical study of the electronic structure and bonding in metal meso-tetraphenyl porphines MTPP, M=Fe, Co, Ni, Cu, Zn has been carried out using a density functional theory method.… Expand
Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond?
- Y. Gu, T. Kar, S. Scheiner
- Chemistry
- 25 September 1999
Ab initio calculations are used to analyze the CH···O interaction between FnH3-nCH as proton donor and H2O, CH3OH, and H2CO as acceptor. The interaction is quite weak with CH4 as donor but is… Expand
Defining the hydrogen bond: An account (IUPAC Technical Report)
- E. Arunan, G. R. Desiraju, +11 authors D. Nesbitt
- Chemistry
- 8 July 2011
The term “hydrogen bond” has been used in the literature for nearly a century now. While its importance has been realized by physicists, chemists, biologists, and material scientists, there has been… Expand
Strength of the CαH··O Hydrogen Bond of Amino Acid Residues*
- S. Scheiner, T. Kar, Y. Gu
- Chemistry
- The Journal of Biological Chemistry
- 30 March 2001
Although the peptide CαH group has historically not been thought to form hydrogen bonds within proteins, ab initio quantum calculations show it to be a potent proton donor. Its binding energy to a… Expand
Conservation and functional importance of carbon-oxygen hydrogen bonding in AdoMet-dependent methyltransferases.
- S. Horowitz, Lynnette M. A. Dirk, +7 authors R. Trievel
- Chemistry, Medicine
- Journal of the American Chemical Society
- 7 October 2013
S-adenosylmethionine (AdoMet)-based methylation is integral to metabolism and signaling. AdoMet-dependent methyltransferases belong to multiple distinct classes and share a catalytic mechanism that… Expand
Comparative study of metal‐porphyrins, ‐porphyrazines, and ‐phthalocyanines
- M. Liao, S. Scheiner
- Chemistry, Medicine
- J. Comput. Chem.
- 30 November 2002
TLDR
The pnicogen bond: its relation to hydrogen, halogen, and other noncovalent bonds.
- S. Scheiner
- Chemistry, Medicine
- Accounts of chemical research
- 19 February 2013
Among a wide range of noncovalent interactions, hydrogen (H) bonds are well known for their specific roles in various chemical and biological phenomena. When describing conventional hydrogen bonding,… Expand
Relative Stability of Hydrogen and Deuterium Bonds
- S. Scheiner, Martin Cuma
- Chemistry
- 14 February 1996
The relative energies of H and D bonds are due to differences in zero-point vibrational energy (ZPVE). Ab initio calculations are used to assess the changes in this quantity that accompany all… Expand