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The­o­ret­i­cal Chem­istry Group of N.I. Lobachevsky State Uni­ver­si­ty of Nizh­ny Nov­gorod, 23 Gagarin Avenue, 603950 Nizh­ny Nov­gorod, Rus­sia


The group is a part of the Scientific-Educational Center (SEC) “Modern methods of photochemistry, quantum chemictsry and spectroscopy for the research and development of substances, structures, and processes”

The group is focused on quan­tum chem­i­cal stud­ies of reac­tion mech­a­nisms and atom­istic sim­u­la­tions of physic­o­chem­i­cal process­es with an empha­sis on cat­alyt­ic and pho­to­cat­alyt­ic reac­tions, sur­face phe­nom­e­na, and the process­es involv­ing bio­mol­e­cules.

Have a look at some inter­est­ing results obtained by us (click on minia­ture to enlarge the fig­ure):

The struc­tur­al, ther­mo­dy­nam­ic and spec­tral prop­er­ties of pho­to­cat­alyt­i­cal­ly active com­pos­ite copoly­mers of poly­ti­ta­ni­u­mox­ide and hydrox­yethyl methacry­late (HEMA) with incor­po­rat­ed gold nanopar­ti­cles TiO2/HEMA/Au have been stud­ied. These new mate­ri­als exhibits pro­nounced pho­to­cat­alyt­ic prop­er­ties and we show that these prop­er­ties can be tuned or con­trolled using the mate­r­i­al struc­ture and even the irra­di­a­tion wave­length.

For more details see: [Comp.Theor.Chem., 2017, 1118, 1–15]

Adsort­pi­on and dif­fu­sion of atom­ic and mol­e­c­u­lar hys­dro­gen on the sur­face of Pt24 sub­nanopar­ti­cle were  stud­ied. This sys­tem is a mod­el for very effi­cient nanocat­a­lysts in hydro­gena­tion reac­tions. Adsorp­tion of H2, its diss­coia­tion to H atoms, sur­face migra­tion of H on the sur­face,  sub­sur­face dif­fu­sion were con­sid­ered. The full ener­getic map for the sur­face coor­di­na­tion of H was obtained. All the local min­i­ma and tran­si­tion states between them were locat­ed and char­ac­ter­ized.

For more details see: [J.Phys.Chem.C, 2016, 120(33), 18570–18587]

Fig5aAdsort­pi­on of gly­ox­al (HOC-COH) mol­e­cules at the atmos­pher­ic nanopar­ti­cle of water ice (270 water mol­e­cules and 12 gly­ox­al mol­e­cules). The ice par­ti­cle of such a size under­goes spon­ta­neous crys­tal­liza­tion. Full opti­miza­tion by DFTB method. Val­ues are the adsorp­tion ener­gies at the cor­re­spond­ing sites.

For more details see: [J.Phys.Chem.C, 2014, 118(14), 7398–7413]


The mech­a­nism of car­bonyl hydrosi­ly­la­tion by silyl hydride com­plex [(ArM=)Mo(H)(SiH2Ph)(PMe3)3]. The the­o­ret­i­cal explo­ration of the reac­tion mech­a­nism along with the exper­i­men­tal stud­ies (car­ried out in the group of Prof. G.I. Nikonov from Brock Uni­veristy, Cana­da) revealed the cat­alyt­ic cycle allow­ing to use such a com­plex for the fine syn­the­sis of organosil­i­con com­pounds.

For mode details see: [Chem.Eur.J., 2013, 19(26), 8573–8590]

Fig4Adsorp­tion of methyl­hy­droper­ox­ide (MHP, CH3OOH) at the crys­talline sur­face of hexag­o­nal water ice Ih. MHP is one of the most active atmos­pher­ic oxi­dants par­tic­i­pat­ing in the oxi­da­tion of many atmos­pher­ic mol­e­cules. Opti­miza­tion of clus­ters (H2O)72-MHP at the BLYP/6–31+G(d,p) lev­el.

For more details see: [J.Phys.Chem.C, 2011, 115(18), 9081–9089]

NOoxidationPES pro­file of the nitric oxide oxi­da­tion 2 NO + O2 = 2 NO2. Full opti­miza­tion at the CCSD(T)/cc-pVDZ and CAS(26,16)/cc-pVDZ lev­els.

For more details see: [J.Chem.Theor.Comp., 2011, 7(7), 2021–2024]



Exact expres­sion for the clas­si­cal par­ti­tion func­tion of the bound and qua­si-bound states of the weak­ly bound gas-pase dimers formed by the non­point monomers. This make it pos­si­ble to cal­cu­late accu­rate­ly the ther­mo­dy­nam­ic func­tions and equi­lib­ri­um con­stants for the weak­ly-bond­ed com­plex­es in the gas phase includ­ing many prac­ti­cal­ly impor­tant atmos­pher­ic trace gas­es.

For more details see: [Rus.J.Phys.Chem.B, 2010, 4(1), 44–52]


Struc­ture and prop­er­ties of oxy­wa­ter H2OO formed at the water ice sur­face and inside the ice dur­ing the UV ozone pho­tol­y­sis.

For more details see: [Phys.Chem.Chem.Phys., 2003, 5, 496–505]


Bipo­lar expan­sion of the Ohno poten­tial. This is the fun­da­men­tal math­e­mat­i­cal rela­tion­ship which was ear­li­er known for the Coulomb poten­tial (obtained by Buehler and Hisrschfelder in 1951). Now, the B coef­fi­cients are writ­ten out for the damped Coulomb inter­ac­tion (Ohno poten­tial) allow­ing the effi­cient cal­cu­la­tions of the two-cen­ter mol­e­c­u­lar inte­grals aris­ing in the mod­ern NDDO-based semi­em­pir­i­cal meth­ods .

For more details see: [J.Phys.Chem., 1996, 100(15), 6354–6358]


Have a look at our soft­ware for quan­tum chem­i­cal stud­ies includ­ing Moltran

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