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Journal of Computational Chemistry, ISSN 0192-8651, 09/2016, Volume 37, Issue 24, pp. 2171 - 2180
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2014, Volume 136, Issue 1, pp. 188 - 194
Journal Article
Proteins: Structure, Function and Bioinformatics, ISSN 0887-3585, 12/2011, Volume 79, Issue 12, pp. 3276 - 3286
Accurate computational methods of determining protein and nucleic acid pK sub(a) values are vital to understanding pH-dependent processes in biological... 
Journal Article
Journal of chemical theory and computation, 04/2019, Volume 15, Issue 4, p. 2346
The bond dissociation energies of a set of 44 3 d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo... 
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2016, Volume 37, Issue 10, pp. 927 - 939
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2016, Volume 37, Issue 24, pp. 2171 - 2180
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 05/2015, Volume 119, Issue 20, pp. 6271 - 6279
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 09/2019, Volume 15, Issue 9, pp. 4924 - 4932
The energy gap between the lowest-lying singlet and triplet states is an important quantity in chemical photocatalysis, with relevant applications ranging from... 
SPLITTINGS | P-BENZYNE | SPIN-FLIP APPROACH | DIRADICALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | BASIS-SETS | SUBSTITUTED CARBENES | DENSITY-FUNCTIONAL THEORY | ELECTRON CORRELATION | EXCITED-STATES | Organic chemistry | Upconversion | Energy gap | Anthracene | Naphthalene | Wave functions | Light emitting | Devices | Isomers | Forecasting
Journal Article
Proteins: Structure, Function and Bioinformatics, ISSN 0887-3585, 12/2011, Volume 79, Issue 12, pp. 3276 - 3286
Accurate computational methods of determining protein and nucleic acid pK(a) values are vital to understanding pH-dependent processes in biological systems. In... 
Buried charges | Molecular dynamics | Titration | CPHMD | HYDROPHOBIC CORE | PROTEIN | titration | BIOCHEMISTRY & MOLECULAR BIOLOGY | CONFORMATIONAL FLEXIBILITY | INTERNAL ASP | molecular dynamics | IONIZABLE GROUPS | IMPLICIT SOLVENT | PKA VALUES | buried charges | BIOPHYSICS | LAMBDA-DYNAMICS | FORCE-FIELD | CONTINUUM ELECTROSTATICS
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