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Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2011, Volume 7, Issue 11, pp. 3768 - 3778
We have evaluated the efficiency of two popular end-point methods to calculate ligand-binding free energies, LIE (linear interaction energy) and MM/GBSA... 
Biomolecular Systems | ABSOLUTE | MOLECULAR-DYNAMICS | LINEAR-RESPONSE | ACCURATE | AFFINITY PREDICTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIC CHARGES | BIOTIN | CHEMISTRY, PHYSICAL | SIMULATIONS | FORCE-FIELDS | DIVERSE SET | Naturvetenskap | Natural Sciences | Kemi | Theoretical Chemistry | Teoretisk kemi | Chemical Sciences
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 01/1998, Volume 102, Issue 3, pp. 571 - 579
The free energy ΔG°, entropy ΔS°, and enthalpy ΔH° for the reaction:  AgL2 + = Ag+ + 2L in the gas phase were determined for 16 different ligands L which... 
TRANSITION-METAL IONS | ORGANIC-MOLECULES | ENTHALPIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | COLLISION-INDUCED DISSOCIATION | HARDNESS | SOLVATION | 2-LIGAND COMPLEXES | HYDRATION | ABSOLUTE ELECTRONEGATIVITY | Silver compounds | Ligands | Complex compounds | Binding energy | Analysis
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 02/2004, Volume 108, Issue 8, pp. 2568 - 2574
In this paper we study and rationalize the formation of neutral copper clusters from dimer to nonamer using the available experimental data of binding energies... 
ELECTRONEGATIVITY | CHEMISTRY, PHYSICAL | ATOMS | PRINCIPLE | COLLISION-INDUCED DISSOCIATION | ABSOLUTE HARDNESS | DENSITY-FUNCTIONAL THEORY | CU-N | ELECTRONIC SHELL STRUCTURE | PHOTOELECTRON-SPECTROSCOPY | METALLIC CLUSTERS | Research | Copper | Binding energy | Electric properties
Journal Article
Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5642 - 5687
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 02/2020, Volume 41, Issue 5, pp. 472 - 481
Cation-pi interactions play important roles in molecular recognition and in the stability and function of proteins. However, accurate description of the... 
BENZENE | Drude polarizable force field | binding free energy | COMPLEXES | COLLISION-INDUCED DISSOCIATION | SIMULATION | CHEMISTRY, MULTIDISCIPLINARY | alkali metal ions | HYDROGEN-BONDS | ab initio calculations | ABSOLUTE BINDING-ENERGIES | quaternary ammonium ions | GAS-PHASE | DYNAMICS | Cation-pi interactions | ONIUM IONS | PROTEINS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 47, pp. 32358 - 32368
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 08/2014, Volume 118, Issue 34, pp. 7130 - 7138
Phenylalkylamines of the general formula C6H5(CH2)(n)NH2 (n = 1-4) have been delivered to the gas phase as protonated species using electrospray ionization.... 
HYDRIDE ABSTRACTION | ABSOLUTE BINDING-ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | VIBRATIONAL SPECTROSCOPY | COLLISION-INDUCED DISSOCIATION | INFRARED-SPECTROSCOPY | IRMPD SPECTROSCOPY | MASS-SPECTROMETRY | PHOTON DISSOCIATION SPECTROSCOPY | METAL ION-BENZENE
Journal Article
Journal of the Electrochemical Society, ISSN 0013-4651, 2017, Volume 164, Issue 7, pp. C418 - C427
Tarnishing of silver objects have been real issues throughout millennia of human civilization history due to the fact that silver is very susceptible to sulfur... 
HIGH THERMOELECTRIC PERFORMANCE | ELECTROCHEMISTRY | SULFUR-CONTAMINATION | RAY PHOTOELECTRON-SPECTROSCOPY | BINDING-ENERGY SHIFTS | SOFT ACIDS | SILVER THIN-FILM | DENSITY-FUNCTIONAL THEORY | THERMOCHEMICAL DATA | MATERIALS SCIENCE, COATINGS & FILMS | ABSOLUTE ELECTRONEGATIVITY | SURFACE-PLASMON
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 07/2019, Volume 151, Issue 1, p. 014301
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2017, Volume 146, Issue 1, p. 014105
Journal Article