Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene.

abstract：:Conjugated organic polymers represent an important class of materials for varied technological applications including in active layers of chemical sensors. In this context, polyaniline (PANI) derivatives are promising candidates, mainly due to their high chemical stability, good processability, versatility of synthesi...

journal_title：Journal of molecular modeling

authors： Mandú LO,Batagin-Neto A

更新日期：2018-06-09 00:00:00

abstract：:Structure-olfactive threshold relationships for 40 pyrazine derivatives have been studied by multivariate statistical analysis. Variable descriptors used to describe the molecules studied were obtained using molecular-mechanics software. A correlation coefficient of 0.82 was obtained when all the molecules were includ...

journal_title：Journal of molecular modeling

authors： Zakarya D,Farhaoui L,Hamidi M,Bouachrine M

更新日期：2006-09-01 00:00:00

abstract：:A systematic investigation of the thermal conductivity of zigzag graphene nanoribbons (ZGNRs) doped with nitrogen and containing a vacancy defect was performed using reverse nonequilibrium molecular dynamics (RNEMD). The investigation showed that the thermal conductivity of the ZGNRs was significantly reduced by nitro...

journal_title：Journal of molecular modeling

authors： Yang H,Tang Y,Gong J,Liu Y,Wang X,Zhao Y,Yang P,Wang S

更新日期：2013-11-01 00:00:00

abstract：:Ab initio (MP2) and DFT (B3LYP) calculations, using the cc-pVTZ and aug-cc-pVTZ basis sets, have been performed to characterize some stationary points on the ground state potential energy surface of the title molecules. Several properties as, for instance, relative energies, the barriers for NO rotation around the NN ...

journal_title：Journal of molecular modeling

authors： do Monte SA,de Andrade RB,Ventura E,de Santana SR

更新日期：2012-01-01 00:00:00

abstract：:The stability, geometry and electronic structure of the title nanoclusters were compared by using density functional theory (DFT) calculations. Their electrical property analysis showed that the relative magnitude of the HOMO-LUMO gaps (eV) that are average values from the calculated results with five different DFT fu...

journal_title：Journal of molecular modeling

authors： Beheshtian J,Bagheri Z,Kamfiroozi M,Ahmadi A

更新日期：2012-06-01 00:00:00

abstract：:The DFT potential energy hypersurfaces of closed-shell nitrogen clusters up to ten atoms are explored via a genetic algorithm (GA). An atom-atom distance threshold parameter, controlled by the user, and an "operator manager" were added to the standard evolutionary procedure. Both B3LYP and PBE exchange-correlation fun...

journal_title：Journal of molecular modeling

authors： Silva MX,Silva FT,Galvão BRL,Braga JP,Belchior JC

更新日期：2018-07-07 00:00:00

abstract：:The mechanism and kinetics of 2,2,3,3,3-pentafluoropropanol (CF₃CF₂CH₂OH) reaction with Chlorine atom (Cl) is investigated in this work. Two hydrogen abstraction channels of the title reaction are identified. The geometries of all the stationary points in the potential energy surface are obtained at the BHandHLYP/6-31...

journal_title：Journal of molecular modeling

authors： Yu AY,Zhang HX

更新日期：2013-10-01 00:00:00

abstract：:Extremely extensive calculations of potential energy surfaces for the parallel-displaced configuration of pyridine dimer systems have been carried out using a dispersion-corrected density functional. Instead of focusing on stationary geometries these calculations provide much deeper insight into the "landscape" of the...

journal_title：Journal of molecular modeling

authors： Sierański T

更新日期：2017-11-09 00:00:00

abstract：:Ab initio computations are performed to study the structural, elastic, electronic, and vibrational characteristics of the cubic antiperovskite compound PbNCa3 under pressure up to 50 GPa. By using the generalized gradient approximation (GGA), the equilibrium structural parameters, energy band structure, density of sta...

journal_title：Journal of molecular modeling

authors： Ciftci YO,Evecen M,Alp İO

更新日期：2021-01-03 00:00:00

abstract：:Colorectal cancer, which is considered one of the leading causes of mortality worldwide, develops through the formation of benign polyps on the inner colon or rectum wall. Truncations in adenomatous polyposis coli (APC) gene lead to the spread of the disease in the entire colon region when combined with the guanine nu...

journal_title：Journal of molecular modeling

authors： Jadav SS,Macalino SJY,Alluri R

更新日期：2020-07-16 00:00:00

abstract：:Three-dimensional pharmacophore models of human adenosine receptor A(₂A) antagonists were developed based on 23 diverse compounds selected from a large number of A(₂A) antagonists. The best pharmacophore model, Hypo1, contained five features: one hydrogen bond donor , three hydrophobic points and one ring aromatic. It...

journal_title：Journal of molecular modeling

authors： Xu Z,Cheng F,Da C,Liu G,Tang Y

更新日期：2010-12-01 00:00:00

abstract：:The effect of a strong electric field generated by molecular dipoles on the ground state electronic structure and the Q and B states as well as the lowest charge transfer (CT) excited state of porphine-2,5-dimethyl-1,4-benzoquinone (PQ) complex has been investigated theoretically. Density functional theory DFT and tim...

journal_title：Journal of molecular modeling

authors： Cramariuc O,Aittala PJ,Hukka TI

更新日期：2013-02-01 00:00:00

abstract：:A good understanding of the inhibition mechanism of enzymes exhibiting high levels of similarity is the first step to the discovery of new drugs with selective potential. Examples of such proteins include glycogen synthase kinase-3 (GSK-3β) and cyclin-dependent kinase 2 (CDK-2). This article reports the mechanism of s...

journal_title：Journal of molecular modeling

authors： Czeleń P

更新日期：2017-08-01 00:00:00

abstract：:We report a study of the structure of (+)-catechin, which belongs to the family of the flavan-3-ols-one of the five most widely distributed phenolic groups. The biological activities and pharmaceutical utility of these compounds are related to antioxidant activity due to their ability to scavenge free radicals. A brea...

journal_title：Journal of molecular modeling

authors： Bentz EN,Pomilio AB,Lobayan RM

更新日期：2014-02-01 00:00:00

abstract：:The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (...

journal_title：Journal of molecular modeling

authors： Gupta DC,Bhat IH

更新日期：2013-12-01 00:00:00

abstract：:Meta-hybrid density functional theory calculations using M06-2X/6-31+G(d,p) and M06-2X/6-311+G(d,p) levels of theory have been performed to understand the strength of C-H(…)π interactions of two possible types for benzene-acetylene, 1,3,5-trifluorobenzene-acetylene and coronene-acetylene complexes. Our study reveals t...

journal_title：Journal of molecular modeling

authors： Dinadayalane TC,Paytakov G,Leszczynski J

更新日期：2013-07-01 00:00:00

abstract：:The aim of this study was to perform an in silico analysis of the interaction of the human beta(2) adrenergic receptor with Galpha(s). In a first step, a systematic surface-interaction-scan between the inactive or active human beta(2) adrenergic receptor and Galpha(s) was performed in order to gain knowledge about ene...

journal_title：Journal of molecular modeling

authors： Strasser A,Wittmann HJ

更新日期：2010-08-01 00:00:00

abstract：:The adsorption of the molecules CO, CO2, and H2 on several ceria and zinc oxide surfaces was studied by means of periodical DFT calculations and compared with infrared frequency data. The stable CeO2(111), CeO2(331), and ZnO(0001) perfect faces were the first substrates considered. Afterwards, the same surfaces with o...

journal_title：Journal of molecular modeling

authors： Reimers WG,Baltanás MA,Branda MM

更新日期：2014-06-01 00:00:00

abstract：:The geometries of three isomers of the C2H4O...2HF tri-molecular heterocyclic hydrogen-bonded complex were examined through B3LYP/aug-cc-pVDZ calculations. Analysis of structural parameters, determination of CHELPG (charge electrostatic potential grid) intermolecular charge transfer, interpretation of infrared stretch...

journal_title：Journal of molecular modeling

authors： de Oliveira BG,Araújo RC,Chagas FF,Carvalho AB,Ramos MN

更新日期：2008-10-01 00:00:00

abstract：:Nitrogen-rich heterocycles and their nitro derivatives are one of the important classes of energetic materials. In the present study, the computational methods have been applied to determine the thermodynamic and detonation properties of nitro derivatives of BN indole molecule. Structure optimization and electronic en...

journal_title：Journal of molecular modeling

authors： Gupta S,Singh HJ

更新日期：2020-03-24 00:00:00

abstract：:The UV absorption spectra of ten N,N'-bisarylmalonamides have been recorded in the range 200-400 nm in a set of selected solvents. The solute-solvent interactions have been analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The effects of substituents on the a...

journal_title：Journal of molecular modeling

authors： Arsovski VM,Božić BĐ,Mirković JM,Vitnik VD,Vitnik ZJ,Fabian WM,Petrović SD,Mijin DZ

更新日期：2014-08-01 00:00:00

abstract：:Selective A(2B) receptor antagonists and agonists may play a role in important pathologies such as gastrointestinal, neurological (i.e., Alzheimer disease and dementia) and hypersensitive disorders (i.e., asthma), diabetes, atherosclerosis, restenosis and cancer. Hence, it is regarded as a good target for the developm...

journal_title：Journal of molecular modeling

authors： Mansourian M,Madadkar-Sobhani A,Mahnam K,Fassihi A,Saghaie L

更新日期：2012-09-01 00:00:00

abstract：:The heats of formation (HOFs), electronic structure, energetic properties, and thermal stabilities for a series of 1,4-bis(1-azo-2,4-dinitrobenzene)-iminotetrazole derivatives with different substituents and substitution positions and numbers of nitrogen atoms in the nitrobenzene rings were studied using the DFT-B3LYP...

journal_title：Journal of molecular modeling

authors： Wu Q,Pan Y,Zhu W,Xiao H

更新日期：2013-04-01 00:00:00

abstract：:Given the increasing complexity of simulated molecular systems, and the fact that simulation times have now reached milliseconds to seconds, immense amounts of data (in the gigabyte to terabyte range) are produced in current molecular dynamics simulations. Manual analysis of these data is a very time-consuming task, a...

journal_title：Journal of molecular modeling

authors： Victor Paul Raj FR,Exner TE

更新日期：2014-04-01 00:00:00

abstract：:Cyclic nucleotide binding domain (CNBD) is a ubiquitous domain of effector proteins involved in signalling cascades of prokaryota and eukaryota. CNBD activation by cyclic nucleotide monophosphate (cNMP) is studied well in the case of several proteins. However, this knowledge is hardly applicable to cNMP-modulated cati...

journal_title：Journal of molecular modeling

authors： Gushchin IY,Gordeliy VI,Grudinin S

更新日期：2012-09-01 00:00:00

abstract：:In this work, the structural, electronic, and optical features of quinoline derivatives were carried out by experiment and density functional theory (DFT). Our results show that a change in the substitution position of methyl group (CH3) gives rise to a decrease in the bandgap of quinoline derivatives from 2.75 to 2.5...

journal_title：Journal of molecular modeling

authors： Kurban M,Sertbakan TR,Gündüz B

更新日期：2020-05-11 00:00:00

abstract：:Theoretical investigation of Pt(0)-olefin organometallic complexes containing tertiary phosphine ligands was focused on the strength of platinum-olefin electronic interaction. DFT theoretical study of electronic effects in a substantial number of ethylene derivatives was evaluated in terms of the Pt-olefin binding ene...

journal_title：Journal of molecular modeling

authors： Karhánek D,Kacer P,Kuzma M,Splíchalová J,Cervený L

更新日期：2007-09-01 00:00:00

abstract：:Two important classes of organic molecules, perylene diimide (PDI) and pyrene derivatives have been found to possess relatively excellent photophysical and photochemical properties and especially high two-photon absorption cross sections (δ(T)(max)). Herein, one-photon absorption (OPA) and two-photon absorption (TPA) ...

journal_title：Journal of molecular modeling

authors： Liu XT,Zhao Y,Ren AM,Feng JK

更新日期：2011-06-01 00:00:00

abstract：:In this paper, coupled cluster methods CC2, CCSD, CCSDR(3) and EOM-CCSD(T) have been benchmarked against CC3 for the transition energies of nucleobases. Beside presenting vertical excitation energies for about 30 singlet transitions of four molecules, the results are analyzed statistically and problematic cases have b...

journal_title：Journal of molecular modeling

authors： Kánnár D,Szalay PG

更新日期：2014-11-01 00:00:00

abstract：:Human dihydrofolate reductase-like 1 (DHFRL1) has been identified as a second human dihydrofolate reductase (DHFR) enzyme. Although DHFRL1 have high sequence homology with human DHFR, dihydrofolate (DHF) exhibits a lowered binding affinity to DHFRL1 and the corresponding molecular mechanism is still unknown. To addres...

journal_title：Journal of molecular modeling

authors： Gao J,Cui W,Du Y,Ji M

更新日期：2013-12-01 00:00:00