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Journal Article
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 01/2008, Volume 112, Issue 2, pp. 405 - 413
We introduce a new method for optimizing minimal energy conical intersections (MECIs), based on a sequential penalty constrained optimization in conjunction... 
LOCATION | SYMMETRY | CHROMOPHORE | MOLECULAR-ORBITAL METHODS | ANALYTIC EVALUATION | POTENTIAL-ENERGY SURFACES | AB-INITIO | CHEMISTRY, PHYSICAL | LEVEL | EXCITED-STATE DYNAMICS | CIS-TRANS PHOTOISOMERIZATION | Usage | Perturbation (Mathematics)
Journal Article
Journal of Mathematical Chemistry, ISSN 0259-9791, 5/2018, Volume 56, Issue 5, pp. 1445 - 1455
Journal Article
Thermochimica Acta, ISSN 0040-6031, 01/2016, Volume 623, pp. 9 - 14
Novel experimental values of the limiting activity coefficients and standard molar enthalpies of solution in N-methylformamide at 298.15 K are reported and... 
Solvophobic effect | Standard enthalpy | Solvation | Binary solvents | Solution calorimetry | Standard Gibbs free energy | LIQUID N-METHYLFORMAMIDE | CHEMISTRY, ANALYTICAL | PROPYLENE-GLYCOL | CHEMISTRY, PHYSICAL | X-RAY-DIFFRACTION | HYDROGEN-BONDS | MIXTURES | N,N-DIMETHYLFORMAMIDE | THERMODYNAMICS | EXCESS-ENTHALPIES | ACTIVITY-COEFFICIENTS | METHYL CELLOSOLVE
Journal Article
Journal of Thermal Analysis and Calorimetry, ISSN 1388-6150, 3/2019, Volume 135, Issue 5, pp. 2807 - 2811
In our search for new bioactive compounds that interfere with the sugar recognition process, we have designed and synthesized C 3- and Cs-symmetrical tripodal... 
Polymer Sciences | C 3 Symmetry | Chemistry | Analytical Chemistry | Measurement Science and Instrumentation | Carbohydrate recognition | Physical Chemistry | 1,3,5-Triazine | Tripodal receptor | Inorganic Chemistry | Isothermal titration calorimetry | Symmetry | CHEMISTRY, ANALYTICAL | THERMODYNAMICS | C-3 Symmetry | CHEMISTRY, PHYSICAL
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2019, Volume 40, Issue 20, pp. 1816 - 1828
Calculation of vibrational frequencies for solvated systems is essential to study reactions in complex environments. In this paper, we report the... 
implicit solvation | analytical Hessian | C‐PCM | Hartree–Fock | density functional theory | Density functionals | Analysis
Journal Article