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The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2011, Volume 115, Issue 4, pp. 392 - 401
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2019, Volume 151, Issue 8, p. 084313
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2017, Volume 7, Issue 1, pp. 1 - 8
Screening of the Protein Data Bank led to identification of a recurring structural motif where lysine NH3+ group interacts with backbone carbonyl. This... 
RECOGNITION | CRYSTAL-STRUCTURE | SCALAR COUPLINGS | STABILITY | MULTIDISCIPLINARY SCIENCES | RESOLUTION | SECONDARY STRUCTURE | BASIS-SETS | HYDROGEN-BONDS | DEPENDENCE | MOLECULES | Proteins | Energy balance | Hydrogen bonds | Lysine | Protein structure | Hydrogen bonding
Journal Article
ISSN 1463-9076, 6/2019, Volume 21, Issue 22, pp. 11642 - 1165
Redox reactions play a key role in various biological processes, including photosynthesis and respiration. Quantitative and predictive computational... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2019, Volume 151, Issue 8
Laser-induced fluorescence excitation and dispersed fluorescence spectra of a model flexible bichromophore, 1,1-diphenylethane (DPE), have been recorded under... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | Inorganic and Physical Chemistry
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2018, Volume 122, Issue 33, pp. 6713 - 6723
Knowledge of triplet state energies and triplet–triplet (T–T) interactions in aggregated organic molecules is essential for understanding photochemistry and... 
THIN-FILMS | DENSITY | OXYGEN | SINGLET EXCITON FISSION | RANGE-SEPARATED HYBRID | NMR-SPECTRA | PROTOPORPHYRIN-IX | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ENERGY-TRANSFER | INFRARED-SPECTROSCOPY | CHLOROPHYLLS | Chemistry | Physics
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2010, Volume 114, Issue 33, pp. 8824 - 8830
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 06/2019, Volume 21, Issue 22, pp. 11642 - 11650
Redox reactions play a key role in various biological processes, including photosynthesis and respiration. Quantitative and predictive computational... 
IONIZATION ENERGIES | DISTRIBUTIONS | VAN | ELECTRON-TRANSFER | DNA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | DYNAMICS | CHEMISTRY, PHYSICAL | ATP BINDING | VERTICAL IONIZATION | SOLVATION
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2017, Volume 121, Issue 28, pp. 5301 - 5312
Accuracy of the effective fragment potential (EFP) method was explored for describing intermolecular interaction energies in three dimers with strong H-bonded... 
QUANTUM-CHEMISTRY | MOLECULAR-ORBITAL METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INTERMOLECULAR PAULI REPULSION | CHEMISTRY, PHYSICAL | APPROXIMATE FORMULA | LARGE SYSTEMS | BASIS-SETS | SOLVATION | CLOSED-SHELL MOLECULES | EXCITED-STATES | WATER | Chemical bonds | Chemical equilibrium | Chemical properties | Analysis | Formic acid | Monomers
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 22, pp. 11642 - 11650
Redox reactions play a key role in various biological processes, including photosynthesis and respiration. Quantitative and predictive computational... 
Proteins | Polarization | Reduction | Redox reactions | Computer simulation | Computation | Macromolecules | Embedding | Biomolecules | Photosynthesis | Biological activity | Electrode potentials
Journal Article
Biomacromolecules, ISSN 1525-7797, 12/2018, Volume 19, Issue 12, pp. 4593 - 4606
Amorphous solid dispersions are widely used to enhance the oral bioavailability of poorly water-soluble drugs. Polymeric additives are commonly used to delay... 
DESIGN | POLYMER SCIENCE | WATER-SOLUBLE DRUG | MAINTAINING SUPERSATURATION | OLEFIN CROSS-METATHESIS | BIOCHEMISTRY & MOLECULAR BIOLOGY | CHEMISTRY, ORGANIC | PARAMETERS | MOLECULAR-DYNAMICS SIMULATION | DISCOVERY | POLYMER INTERACTIONS | INTEGRATION | AMORPHOUS SOLID DISPERSION
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 10/2014, Volume 141, Issue 13, p. 134119
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2013, Volume 34, Issue 12, pp. 1060 - 1070
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2015, Volume 36, Issue 2, pp. 129 - 135
A new hybrid MPI/OpenMP parallelization scheme is introduced for the Effective Fragment Potential (EFP) method implemented in the libefp software library. The... 
Effective Fragment Potential | libefp | parallel | OpenMP | Message Passing Interface | Effective fragment potential | Message passing interface | Parallel | Libefp | ANIONS | INTERMOLECULAR PAULI REPULSION | APPROXIMATE FORMULA | ENERGIES | SOLVATION | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES
Journal Article
Acta Crystallographica Section A Foundations and Advances, ISSN 2053-2733, 07/2018, Volume 74, Issue a1, pp. a175 - a175
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 08/2014, Volume 141, Issue 6, p. 064316
Vibrationally and rotationally resolved electronic spectra of diphenylmethane-d(5) (DPM-d(5)Z) are reported in the isolated-molecule environment of a... 
SPECTROMETER | SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | FLUORESCENCE SPECTROSCOPY | FLUORESCENCE | MIXING | RESONANCE | DEUTERATION | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | HAMILTONIANS | HYBRIDIZATION | COUPLING | DIPOLE MOMENTS | MOLECULES
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 12/2015, Volume 80, Issue 23, pp. 11863 - 11868
The mechanism by which carbon condenses to form PAHs or fullerenes is a problem that has garnered considerable theoretical and experimental attention. The... 
LINEAR-RESPONSE | EXCITATION-ENERGIES | MECHANISM | DIRADICALS | ENEDIYNES | CHEMISTRY, ORGANIC | INTERMEDIATE | BOND-BREAKING | BERGMAN CYCLIZATION | ELECTRONIC-STRUCTURE | CYCLOAROMATIZATION | Condensation reactions | Usage | Ring formation (Chemistry) | Chemical properties | Alkadienes
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 06/2008, Volume 112, Issue 23, pp. 5286 - 5294
This study compares the results of the general effective fragment potential (EFP2) method to the results of a previous combined coupled cluster with single,... 
MOLECULAR RECOGNITION | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | AB-INITIO LIMIT | DENSITY-FUNCTIONAL THEORY | STACKING INTERACTIONS | COUPLED-CLUSTER | SOLVATION | VAN-DER-WAALS | WATER | Benzene - chemistry | Models, Molecular | Thermodynamics | Dimerization | Molecular Conformation
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2014, Volume 141, Issue 13, p. 134119
Journal Article
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