Evaluation of the linear and second-order NLO properties of molecular crystals within the local field theory: electron correlation effects, choice of XC functional, ZPVA contributions, and impact of the geometry in the case of 2-methyl-4-nitroaniline.
T. Seidler, K. Stadnicka, B. Champagne
J. Chem. Theory Comput. 10 (2014), 2114-2124.
The crystal structure and optical properties of a pharmaceutical co-crystal - the case of melamine-barbital addition aompound.
M. Gryl, T. Seidler, K. Stadnicka, I. Matulková, I. Němec, N. Tesařová, P. Němec
CrystEngComm, 16 (2014), 5765-5768.
Effective catalytic disproportionation of aqueous H2O2 with di- and mono-nuclear manganese (II) complexes containing pyridine alcohols ligands.
M. Zienkiewicz, A. Jabłońska-Wawrzycka, J. Szlachetko, Y. Kayser, K. Stadnicka, W. Sawka-Dobrowolska, J. Jezierska, B. Barszcz, J. Sá
Dalton Trans. 43 (2014), 8599-8608.
PolaBer: a program to calculate and visualize distributed atomic polarizabilities based on electron density partitioning.
A. Krawczuk, D. Pérez and P. Macchi
J. Appl. Cryst. 47 (2014), 1452-1458.
Lattice deformation of blue halite from Zechstein evaporite basin: Kłodawa Salt Mine,
Central Poland.
S.M. Zelek, K.M. Stadnicka, T. Toboła, L. Natkaniec-Nowak
Miner Petrol 108 (2014) 619-631.
Linear and Second-Order Nonlinear Optical Properties of Ionic Organic Crystals.
T. Seidler, K. Stadnicka, B. Champagne
J. Chem. Phys. 141 (2014) 104109-1 - 104109-10.
Charge density analysis for crystal engineering.
A. Krawczuk, P. Macchi
Chemistry Central Journal 8(1) (2014) 68-83 (Open Access)
Eight- and six-coordinated Mn(II) complexes of heteroaromatic alcohol and aldehyde: Crystal structure, spectral, magnetic, thermal and antibacterial activity studies.
A. Jabłońska-Wawrzycka, B. Barszcz, M. Zienkiewicz, M. Hodorowicz, J. Jezierska, K. Stadnicka, Ł. Lechowicz, W. Kaca
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 129 (2014) 632-642.
Second-order nonlinear optical susceptibilities and refractive indices of organic crystals from a multi-scale numerical simulation approach.
T. Seidler, K. Stadnicka, B. Champagne
Adv. Opt. Mater. 2(10), (2014) 1000-1006.
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