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Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2015, Volume 11, Issue 5, pp. 2109 - 2119
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2011, Volume 7, Issue 9, pp. 2852 - 2863
A variety of combinations of B-LYP-based double-hybrid density functional theory (DHDFT) procedures and basis sets have been examined. A general observation is... 
Journal Article
Australian Journal of Chemistry, ISSN 0004-9425, 2018, Volume 71, Issue 4, pp. 257 - 264
Computational quantum chemistry is used to examine the effect of conformation on the kinetics of hydrogen-atom abstraction by HO• from amides of glycine and... 
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 11/2007, Volume 111, Issue 45, pp. 11683 - 11700
Journal Article
Canadian Journal of Chemistry, ISSN 0008-4042, 12/2016, Volume 94, Issue 12, pp. vii - viii
Journal Article
by Chan, B and Radom, L
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 05/2015, Volume 11, Issue 5, pp. 2109 - 2119
We have formulated the W2X and W3X-L protocols as cost-effective alternatives to W2 and W3/W4, respectively, and to supplement our previously developed set of... 
DENSITY-FUNCTIONAL THEORIES | ORDER | COMPUTATIONAL THERMOCHEMISTRY | ENTHALPIES | 1ST-ROW | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MAGNITUDE REDUCTION | BASIS-SETS | GAUSSIAN-2
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 2/2014, Volume 133, Issue 2, pp. 1 - 10
Journal Article
Canadian Journal of Chemistry, ISSN 0008-4042, 2016, Volume 94, Issue 12, pp. vii - viii
Journal Article
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), ISSN 1432-881X, 02/2014, Volume 133, Issue 2, p. 1
In the present study, we investigate a scheme for the approximation of quadruple-IP (QZ) energies for double-hybrid density functional theory (DHDFT)... 
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2019, Volume 40, Issue 1, pp. 82 - 88
In the present study, we use the ONIOM strategy of Morokuma and coworkers to examine the various CH bond dissociation energies (BDEs) of a small peptide... 
bond dissociation energy | peptides | conformation | ONIOM | PROTEIN RADICALS | POLARITY-REVERSAL | NDDO APPROXIMATIONS | CHEMISTRY, MULTIDISCIPLINARY | DENSITY FUNCTIONALS | HYDROGEN-ATOM-ABSTRACTION | SITE-SPECIFICITY | AMINO-ACID-RESIDUES | GEOMETRY OPTIMIZATION | BETA-HAIRPIN PEPTIDE | C-H | Peptides | Analysis | Investigations
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 09/2013, Volume 52, Issue 37, pp. 9723 - 9727
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2016, Volume 37, Issue 2, pp. 183 - 193
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2016, Volume 12, Issue 8, pp. 3774 - 3780
In the present study, we have obtained geometries and frequency scale factors for a number of double-hybrid density functional theory (DH-DFT) procedures. We... 
QUALITY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | COMPUTATION | GAUSSIAN-2 | VALENCE | Performance evaluation | Energy use | Mathematical analysis | Density functional theory | Robustness | Entropy | Deviation | Optimization
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2012, Volume 8, Issue 11, pp. 4259 - 4269
We have examined a number of approaches for reducing the computational requirements of the W1w and W1-F12 procedures, while maintaining the accuracy. A key... 
DENSITY-FUNCTIONAL THEORIES | AUXILIARY BASIS-SETS | IONIZATION-POTENTIALS | AB-INITIO THERMOCHEMISTRY | CONSISTENT BASIS-SETS | PERICYCLIC-REACTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RI-CC2 CALCULATIONS | DISSOCIATION ENTHALPIES | ELECTRONIC-STRUCTURE | ACTIVATION BARRIERS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2013, Volume 9, Issue 11, pp. 4769 - 4778
We have formulated the W3X procedure by incorporating cost-effective post-CCSD(T) components (up to the CCSDT(Q) level) into the W1X-I protocol, the latter... 
DENSITY-FUNCTIONAL THEORIES | LIMITS | COMPUTATIONAL THERMOCHEMISTRY | SET | IONIZATION-POTENTIALS | HEATS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-2 | ACCURACY
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 04/2001, Volume 40, Issue 8, pp. 1340 - 1371
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 05/2012, Volume 116, Issue 20, pp. 4975 - 4986
Journal Article
Chemistry – An Asian Journal, ISSN 1861-4728, 07/2017, Volume 12, Issue 13, pp. 1485 - 1489
The tendency of peptides to be oxidized is intimately connected with their function and even their ability to exist in an oxidative environment. Here we report... 
oxidation | hydrogen bonding | peptides | theoretical calculations | ionization energies | amino acids | STABILITY | CHEMISTRY, MULTIDISCIPLINARY | MODELS | HEATS | AMINO-ACIDS | GAS-PHASE | ATOM-ABSTRACTION | ENERGIES | IONIZATION | Peptides | Ionization | Hydrogen | Analysis | Amino acids | Oxidation-reduction reaction | Hydrogen bonding
Journal Article