Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 6

Results: 33

A systematic study of the surface structures and energetics of CH3NO2 surfaces by first-principles calculations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4061-0

By:

Zhong, Mi;
Qin, Han;
Liu, Qi-Jun;
Jiang, Cheng-Lu;
Zhao, Feng;
Shang, Hai-Lin;
Liu, Fu-Sheng;
Tang, Bin

Publication type:

Article

Retraction Note to: Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4074-8

By:

Yu, Song;
Bo, Jiang;
Jiahong, Li

Publication type:

Article

Development of sodium glucose co-transporter 2 (SGLT2) inhibitors with novel structure by molecular docking and dynamics simulation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4067-7

By:

Feng, Ruirui;
Dong, Lili;
Wang, Leng;
Xu, Yefei;
Lu, Huizhe;
Zhang, Jianjun

Publication type:

Article

A benchmark for the size of the QM system required for accurate hybrid QM/MM calculations on the metal site of the protein copper, zinc superoxide dismutase.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4066-8

By:

Mera-Adasme, Raúl;
Domínguez, Moisés;
Denis-Alpizar, Otoniel

Publication type:

Article

Computational investigation of catalytic effects of CX3COOH (X = F,Cl,H) on the three-component cyclocondensation reaction.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4059-7

By:

Abdullayev, Yusif;
Sudjaev, Afsun;
Autschbach, Jochen

Publication type:

Article

A theoretical study of alkaline-earthides Li(NH3)4M (M = Be, Mg, Ca) with large first hyperpolarizability.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4042-3

By:

Zhu, Linsheng;
Xue, Kaijing;
Hou, Jianhua

Publication type:

Article

Quantum-chemical simulation of the adsorption-induced reduction of strength of siloxane bonds.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4057-9

By:

Flyagina, Irina S.;
Malkin, Alexander I.;
Dolin, Sergey P.

Publication type:

Article

Boron decorated graphene nanosheet as an ultrasensitive sensor: the role of coverage.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4046-z

By:

Fani, Seyedeh Leila;
Tavangar, Zahra;
Kazempour, Ali

Publication type:

Article

Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4043-2

By:

Ozkilinc, Ozge;
Kayi, Hakan

Publication type:

Article

Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4035-2

By:

Grzelak, Izabela;
Orwat, Bartosz;
Kownacki, Ireneusz;
Hoffmann, Marcin

Publication type:

Article

Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4056-x

By:

Opoku, Ernest;
Tia, Richard;
Adei, Evans

Publication type:

Article

The influence of cobalt(II) and tin(II) chloride on regioselectivity and kinetics of phenylselenocyclization of 6-methyl-hept-5-en-2-ol.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4054-z

By:

Divac, Vera M.;
Kostić, Marina D.;
Bugarčić, Zorica M.

Publication type:

Article

Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4053-0

By:

Suručić, Ljiljana T.;
Janjić, Goran V.;
Rakić, Aleksandra A.;
Nastasović, Aleksandra B.;
Popović, Aleksandar R.;
Milčić, Miloš K.;
Onjia, Antonije E.

Publication type:

Article

Sigma-holes from iso-molecular electrostatic potential surfaces.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4051-2

By:

Alaminsky, Ryan J.;
Seminario, Jorge M.

Publication type:

Article

Embedded-atom method interatomic potential for boron nanostructures.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4049-9

By:

Zalizniak, V. E.;
Zolotov, O. A.

Publication type:

Article

Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4048-x

By:

Esfandiarpour, Razieh;
Hosseini, Mohammad Reza;
Hadipour, Nasser L.;
Bahrami, Aidin

Publication type:

Article

A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4037-0

By:

Coimbra, João T. S.;
Brás, Natércia F.;
Fernandes, Pedro A.;
Rangel, Maria;
Ramos, Maria J.

Publication type:

Article

Target prediction and antioxidant analysis on isoflavones of demethyltexasin: a DFT study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4045-0

By:

Anbazhakan, K.;
Sadasivam, K.;
Praveena, R.;
Dhandapani, M.

Publication type:

Article

Study of the pyrolysis of coals of different rank using the ReaxFF reactive force field.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4044-1

By:

Guo, Longzhen;
Zhou, Zhijun;
Chen, Liping;
Shan, Shiquan;
Wang, Zhihua

Publication type:

Article

Rotation-vibrational energies for some diatomic molecules with improved Rosen–Morse potential in D-dimensions.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4040-5

By:

Udoh, M. E.;
Okorie, U. S.;
Ngwueke, M. I.;
Ituen, E. E.;
Ikot, A. N.

Publication type:

Article

Monotonic and cyclic plastic deformation behavior of nanocrystalline gold: atomistic simulations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4041-4

By:

Rajput, Ashutosh;
Ghosal, Puja;
Kumar, Anuranjan;
Paul, Surajit Kumar

Publication type:

Article

Metallic surface dynamics of genomic DNA and its nitrogenous bases: SERS assessment and theoretical considerations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4039-y

By:

Muntean, Cristina M.;
Biter, Teodor-Lucian;
Bratu, Ioan;
Toşa, Nicoleta

Publication type:

Article

The Feynman dispersion correction for MNDO extended to F, Cl, Br and I.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4038-z

By:

Kriebel, Maximilian;
Heßelmann, Andreas;
Hennemann, Matthias;
Clark, Timothy

Publication type:

Article

Computational insights into the binding of IN17 inhibitors to MELK.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4036-1

By:

Harger, Matthew;
Lee, Ju-Hyeon;
Walker, Brandon;
Taliaferro, Juliana M.;
Edupuganti, Ramakrishna;
Dalby, Kevin N.;
Ren, Pengyu

Publication type:

Article

Prediction of experimental properties of CO2: improving actual force fields.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4034-3

By:

Fuentes-Azcatl, Raúl;
Domínguez, Hector

Publication type:

Article

Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4032-5

By:

El Kerdawy, Ahmed M.;
Osman, Alaa A.;
Zaater, Marwa A.

Publication type:

Article

On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4031-6

By:

Zierkiewicz, Wiktor;
Michalczyk, Mariusz;
Wysokiński, Rafał;
Scheiner, Steve

Publication type:

Article

Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4024-5

By:

Dehneshin, Narjes;
Raissi, Heidar;
Hasanzade, Zohre;
Farzad, Farzaneh

Publication type:

Article

A novel formulation of an approximate valence bond model (AVB2) and its application to the tautomeric forms of porphyrin and porphycene.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4022-7

By:

Hallay-Suszek, Marta;
Grochowski, Paweł;
Lesyng, Bogdan

Publication type:

Article

On the orthogonality of states with approximate wavefunctions.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4019-2

By:

Glushkov, V. N.;
Assfeld, X.

Publication type:

Article

Polaron properties in 2D organic molecular crystals: directional dependence of non-local electron–phonon coupling.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4017-4

By:

Junior, Marcelo Lopes Pereira;
de Sousa Júnior, Rafael Timóteo;
Neto, Bernhard Georg Enders;
e Silva, Geraldo Magela;
Junior, Luiz Antonio Ribeiro

Publication type:

Article

From GROMACS to LAMMPS: GRO2LAM: A converter for molecular dynamics software.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4011-x

By:

Chávez Thielemann, Hernán;
Cardellini, Annalisa;
Fasano, Matteo;
Bergamasco, Luca;
Alberghini, Matteo;
Ciorra, Gianmarco;
Chiavazzo, Eliodoro;
Asinari, Pietro

Publication type:

Article

Competition between [2 + 1]- and [4 + 1]-cycloaddition mechanisms in reactions of conjugated nitroalkenes with dichlorocarbene in the light of a DFT computational study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4006-7

By:

Alnajjar, Radwan A.;
Jasiński, Radomir

Publication type:

Article

Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 6

A systematic study of the surface structures and energetics of CH<sub>3</sub>NO<sub>2</sub> surfaces by first-principles calculations.

Retraction Note to: Simulations and experimental investigations of the competitive adsorption of CH<sub>4</sub> and CO<sub>2</sub> on low-rank coal vitrinite.

Development of sodium glucose co-transporter 2 (SGLT2) inhibitors with novel structure by molecular docking and dynamics simulation.

A benchmark for the size of the QM system required for accurate hybrid QM/MM calculations on the metal site of the protein copper, zinc superoxide dismutase.

Computational investigation of catalytic effects of CX<sub>3</sub>COOH (X = F,Cl,H) on the three-component cyclocondensation reaction.

A theoretical study of alkaline-earthides Li(NH<sub>3</sub>)<sub>4</sub>M (M = Be, Mg, Ca) with large first hyperpolarizability.

Quantum-chemical simulation of the adsorption-induced reduction of strength of siloxane bonds.

Boron decorated graphene nanosheet as an ultrasensitive sensor: the role of coverage.

Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigation.

Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers.

Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines.

The influence of cobalt(II) and tin(II) chloride on regioselectivity and kinetics of phenylselenocyclization of 6-methyl-hept-5-en-2-ol.

Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution.

Sigma-holes from iso-molecular electrostatic potential surfaces.

Embedded-atom method interatomic potential for boron nanostructures.

Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN.

A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones.

Target prediction and antioxidant analysis on isoflavones of demethyltexasin: a DFT study.

Study of the pyrolysis of coals of different rank using the ReaxFF reactive force field.

Rotation-vibrational energies for some diatomic molecules with improved Rosen–Morse potential in D-dimensions.

Monotonic and cyclic plastic deformation behavior of nanocrystalline gold: atomistic simulations.

Metallic surface dynamics of genomic DNA and its nitrogenous bases: SERS assessment and theoretical considerations.

The Feynman dispersion correction for MNDO extended to F, Cl, Br and I.

Computational insights into the binding of IN17 inhibitors to MELK.

Prediction of experimental properties of CO<sub>2</sub>: improving actual force fields.

Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors.

On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF<sub>2</sub>C<sub>6</sub>H<sub>5</sub> (Z = P, As, Sb, Bi) and NH<sub>3</sub>.

Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes.

A novel formulation of an approximate valence bond model (AVB2) and its application to the tautomeric forms of porphyrin and porphycene.

On the orthogonality of states with approximate wavefunctions.

Polaron properties in 2D organic molecular crystals: directional dependence of non-local electron–phonon coupling.

From GROMACS to LAMMPS: GRO2LAM: A converter for molecular dynamics software.

Competition between [2 + 1]- and [4 + 1]-cycloaddition mechanisms in reactions of conjugated nitroalkenes with dichlorocarbene in the light of a DFT computational study.