Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 1

Results: 29

Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05019-1

By:

Narváez, Wilmer Esteban Vallejo;
de la Garza, Cesar Gabriel Vera;
Rodríguez, Luis Daniel Solís;
Fomine, Serguei

Publication type:

Article

Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05020-8

By:

R, Deeksha;
Kumar, Deepak

Publication type:

Article

Quenching of magnetism in NaO2 due to electrostatic interaction induced partial orbital ordering.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05008-4

By:

Biswas, Sarajit;
De Raychaudhury, Molly

Publication type:

Article

In silico studies of interactions of peptide-conjugated cholesterol metabolites and betulinic acid with EGFR, LDR, and N-terminal fragment of CCKA receptors.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05007-5

By:

Bashant, Madeline M.;
Mitchell, Saige M.;
Hart, Lucy R.;
Lebedenko, Charlotta G.;
Banerjee, Ipsita A.

Publication type:

Article

Screening cyclooxygenase-2 inhibitors from Allium sativum L. compounds: in silico approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05016-4

By:

Sadeghi, Morteza;
Miroliaei, Mehran;
Fateminasab, Fatemeh;
Moradi, Mohammad

Publication type:

Article

Structural stability, elasticity, thermodynamics, and electronic structures of L12-type Ni3X (X = Al, Ti, V, Nb) phases under external pressure condition.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05014-6

By:

Wu, Y. H.;
Chen, J. S.;
Ji, J. Y.;
Zhang, Y. Z.;
Wang, Q. Z.;
Xiong, K.

Publication type:

Article

In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05010-w

By:

Rasul, Hezha O.;
Aziz, Bakhtyar K.;
Ghafour, Dlzar D.;
Kivrak, Arif

Publication type:

Article

A comparison of CO oxidation on cleaned ZnO (101¯0) surface and defective ZnO (101¯0) surface using density functional theory studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05011-9

By:

Cong, Vo Thanh;
Van Son, Nguyen;
Pham, Son Quynh Thai

Publication type:

Article

Ca functionalized N-doped porphyrin-like porous C60 as an efficient material for storage of molecular hydrogen.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05015-5

By:

Esrafili, Mehdi D.

Publication type:

Article

Uniaxial tensile deformation and fracture process of structures forming by unsaturated intercalation of amine molecule into C–S–H gel.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04998-5

By:

Sun, Dawei;
Zheng, Yan;
Yan, Jianhua;
Wang, Yali;
Wang, Jianfeng;
Wang, Ziming;
Chen, Zherui;
Cai, Yufeng;
Cui, Suping;
Lan, Mingzhang;
Wang, Zhiyong

Publication type:

Article

Three types of noncovalent interactions studied between pyrazine and XF.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05012-8

By:

Wu, Junyong;
Yan, Hua;
Chen, Hao;
Jin, Yanxian;
Zhong, Aiguo;
Wang, Zhaoxu;
Dai, Guoliang

Publication type:

Article

DFT study on the gold(I)-catalyzed cycloaddition and rearrangement reactions of allene-containing allylic silyl ether.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05004-8

By:

Zhao, YaMei;
Huo, MengDan;
Zhou, HongJi

Publication type:

Article

Electronic properties and reactivity of oxidized graphene nanoribbons and their interaction with phenol.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05002-w

By:

Guevara-Martínez, Santiago José;
Villanueva-Mejia, Francisco;
Olmos, Luis;
Navarro-Santos, Pedro;
Arroyo-Albiter, Manuel

Publication type:

Article

Influence of donor–acceptor groups on the electrical and optical properties of C50 fullerene.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05001-x

By:

Ayoubikaskooli, Ali;
Ghaedi, Abdol Mohammad;
Shamlouei, Hamid Reza;
Saghapour, Yadollah

Publication type:

Article

Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05000-y

By:

Yasmeen, Fareeha;
Alvi, Muhammad Usman;
Alvi, Yusra;
Khan, Muhammad Usman;
Yaqoob, Junaid;
Hussain, Riaz;
Alam, Mohammed Mujahid;
Imran, Muhammad;
Rehman, Muhammad Misbah ur

Publication type:

Article

Combination multi-nitrogen with high heat of formation: theoretical studies on the performance of bridged 1,2,4,5-tetrazine derivatives.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04999-4

By:

Zeng, Lian;
Li, Junyan;
Qiao, Chen;
Jiang, Yuhe;
Wu, Jinting;
Li, Hongbo;
Zhang, Jianguo

Publication type:

Article

Icosahedral cluster formation in Ni-based hydrogen separation amorphous membranes and the effect of hydrogenation—a first principles structural study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-05003-9

By:

Hulyalkar, Madhura;
Ye, Wenye;
Chandra, Dhanesh;
Mushongera, Leslie T.

Publication type:

Article

The deleterious impact of a non-synonymous SNP on protein structure and function is apparent in hypertension.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04997-6

By:

Sharma, Kavita;
Hema, Kanipakam;
Bhatraju, Naveen Kumar;
Kukreti, Ritushree;
Das, Rajat Subhra;
Gupta, Mohit Dayal;
Syed, Mansoor Ali;
Pasha, M. A. Qadar

Publication type:

Article

Probing the self-diffusion process in Aluminium.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04995-8

By:

Mokkath, Junais Habeeb

Publication type:

Article

Essential features for antioxidant capacity of ascorbic acid (vitamin C).

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04994-9

By:

Santos, Kelton L. B.;
Bragança, Vitor A. N.;
Pacheco, Larysse V.;
Ota, Sirlene S. B.;
Aguiar, Christiane P. O.;
Borges, Rosivaldo S.

Publication type:

Article

How can the cisplatin analogs with different amine act on DNA during cancer treatment theoretically?

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04984-x

By:

Rahiminezhad, Arezo;
Moghadam, Mahboube Eslami;
Divsalar, Adeleh;
Mesbah, A. Wahid

Publication type:

Article

Synthesis, spectroscopic, DFT, and molecular docking studies on 1,4-dihydropyridine derivative compounds: a combined experimental and theoretical study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04939-2

By:

Karthick, R.;
Velraj, G.;
Pachamuthu, M. P.;
Karthikeyan, S.

Publication type:

Article

Selectivity mechanism of phosphodiesterase isoform inhibitor through in silico investigations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04934-7

By:

Huang, Junhao;
Hu, Baichun;
Xu, Ziqi;
Ye, Yunxia;
Wang, Huibin;
Wang, Shuxiang;
Liu, Zhilong;
Wang, Jian

Publication type:

Article

Specific interactions between the alkaline protease of P. aeruginosa and its natural peptide inhibitor: ab initio molecular simulations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04991-y

By:

Saito, Ryosuke;
Imai, Kyohei;
Yamamoto, Shohei;
Ezawa, Takuya;
Sugiyama, Satoshi;
Evenseth, Linn Samira Mari;
Sylte, Ingebrigt;
Kurita, Noriyuki

Publication type:

Article

Mixing ReaxFF parameters for transition metal oxides using force-matching method.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04989-6

By:

Włodarczyk, Adam;
Uchroński, Mariusz;
Podsiadły-Paszkowska, Agata;
Irek, Joanna;
Szyja, Bartłomiej M.

Publication type:

Article

Selective adsorption and dissociation of NO, NO2, and N2O molecules on Si-doped haeckelite boron nitride nanotube: an investigation for sensitive molecular sensors and catalysts.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04981-0

By:

Hassanpour, Akbar;
Kamel, Maedeh;
Ebrahimiasl, Saeideh;
Ebadi, Abdol Ghaffar;
Arshadi, Sattar;
ghulinezhad ahangari, Zahra

Publication type:

Article

The study of boron-nitride nanotube behavior as an atomic nano-pump for biomedicine applications.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04990-z

By:

Sabetvand, Roozbeh;
Jami, Hesamodin

Publication type:

Article

Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04948-1

By:

Sayiner, Hakan S.;
Kandemirli, Fatma;
Dalgic, Serap Senturk;
Monajjemi, Majid;
Mollaamin, Fatemeh

Publication type:

Article

Theoretical investigation complexation characteristics and UV–Vis absorption spectral properties of CdTe QDs with four capping agents.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 1, p. 1, doi. 10.1007/s00894-021-04940-9

By:

Yang, Qinghong;
Wan, Xujiang;
Chen, Yang;
Luo, Hui;
Zheng, Yan;
Li, Laicai

Publication type:

Article

Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 1

Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study.

Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight.

Quenching of magnetism in NaO<sub>2</sub> due to electrostatic interaction induced partial orbital ordering.

In silico studies of interactions of peptide-conjugated cholesterol metabolites and betulinic acid with EGFR, LDR, and N-terminal fragment of CCKA receptors.

Screening cyclooxygenase-2 inhibitors from Allium sativum L. compounds: in silico approach.

Structural stability, elasticity, thermodynamics, and electronic structures of L1<sub>2</sub>-type Ni<sub>3</sub>X (X = Al, Ti, V, Nb) phases under external pressure condition.

In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer.

A comparison of CO oxidation on cleaned ZnO (101¯0) surface and defective ZnO (101¯0) surface using density functional theory studies.

Ca functionalized N-doped porphyrin-like porous C<sub>60</sub> as an efficient material for storage of molecular hydrogen.

Uniaxial tensile deformation and fracture process of structures forming by unsaturated intercalation of amine molecule into C–S–H gel.

Three types of noncovalent interactions studied between pyrazine and XF.

DFT study on the gold(I)-catalyzed cycloaddition and rearrangement reactions of allene-containing allylic silyl ether.

Electronic properties and reactivity of oxidized graphene nanoribbons and their interaction with phenol.

Influence of donor–acceptor groups on the electrical and optical properties of C50 fullerene.

Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells.

Combination multi-nitrogen with high heat of formation: theoretical studies on the performance of bridged 1,2,4,5-tetrazine derivatives.

Icosahedral cluster formation in Ni-based hydrogen separation amorphous membranes and the effect of hydrogenation—a first principles structural study.

The deleterious impact of a non-synonymous SNP on protein structure and function is apparent in hypertension.

Probing the self-diffusion process in Aluminium.

Essential features for antioxidant capacity of ascorbic acid (vitamin C).

How can the cisplatin analogs with different amine act on DNA during cancer treatment theoretically?

Synthesis, spectroscopic, DFT, and molecular docking studies on 1,4-dihydropyridine derivative compounds: a combined experimental and theoretical study.

Selectivity mechanism of phosphodiesterase isoform inhibitor through in silico investigations.

Specific interactions between the alkaline protease of P. aeruginosa and its natural peptide inhibitor: ab initio molecular simulations.

Mixing ReaxFF parameters for transition metal oxides using force-matching method.

Selective adsorption and dissociation of NO, NO<sub>2</sub>, and N<sub>2</sub>O molecules on Si-doped haeckelite boron nitride nanotube: an investigation for sensitive molecular sensors and catalysts.

The study of boron-nitride nanotube behavior as an atomic nano-pump for biomedicine applications.

Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study.

Theoretical investigation complexation characteristics and UV–Vis absorption spectral properties of CdTe QDs with four capping agents.