Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 10

Results: 28

Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coating.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05734-x

By:

Chen, Weihua;
Liu, Yanjie;
Qu, Dingfeng;
Zheng, Min;
Lang, Qifa;
Zhu, Shengyu;
Zhu, Zongxiao

Publication type:

Article

Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05732-z

By:

Rani, Upasana;
Kamlesh, Peeyush Kumar;
Joshi, Tarun Kumar;
Singh, Rashmi;
Al-Qaisi, Samah;
Gupta, Rajeev;
Kumar, Tanuj;
Verma, Ajay Singh

Publication type:

Article

Density functional theory studies on properties of cluster ConMoS (n=1 ~ 5): interatomic interactions, electronic properties, frontier orbitals.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05730-1

By:

Wang, Zhi-yao;
Fang, Zhi-gang;
Liu, Li-e;
Wu, Ting-hui

Publication type:

Article

Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05729-8

By:

EL Mhamedi, Imane;
EL Malki, Zakaria;
EL Karkri, Anass;
Bouachrine, Mohammed

Publication type:

Article

Electronic structure and photophysical properties of some promising organic molecules for organic solar cells.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05728-9

By:

Uzun, Kübra Karaoğlu;
Sayın, Serkan;
Çevik, Uğur

Publication type:

Article

Correction to: Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies.

Published in:

2023

By:

Mirmajidi, Seyedeh Habibeh;
Irajie, Cambyz;
Savardashtaki, Amir;
Negahdaripour, Manica;
Nezafat, Navid;
Ghasemi, Younes

Publication type:

Correction Notice

Theoretical investigation of anion perfluorocubane.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05725-y

By:

Martins, Guilherme Ferreira;
Castro, Thiago Sampaio;
Ferreira, Daví Alexsandro Cardoso

Publication type:

Article

Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05724-z

By:

Li, Wei;
Zhao, Tinghu

Publication type:

Article

The inhibitory mechanism of echinacoside against Staphylococcus aureus Ser/Thr phosphatase Stp1 by virtual screening and molecular modeling.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05723-0

By:

Xie, Peng;
Gao, Yue;
Wu, Chenqi;
Li, Xuenan;
Yang, Yanan

Publication type:

Article

Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05722-1

By:

Meltonyan, Ashot V.;
Poghosyan, Armen H.;
Sargsyan, Serzhik H.

Publication type:

Article

Miniature physical sphere-in-contact models of heterogeneous catalysts and metal nanoparticles.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05721-2

By:

Zeinalipour-Yazdi, Constantinos D.;
Pullman, David P.

Publication type:

Article

Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysis.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05720-3

By:

Cruz, Állefe Barbosa;
de Brito, Lívia Gabriela;
Leal, Paulo Vitor Brandão;
dos Santos Ramos, Welyson Tiano;
Pereira, Douglas Henrique

Publication type:

Article

Prediction of control temperature and emergency temperature of monadic/binary aromatic nitro compounds by quantitative structure-property relationship: correlation study of self-accelerating decomposition temperature in thermal hazard assessment.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05719-w

By:

Qin, Chuanrui;
Dang, Mengtao;
Meng, Yifei;
Zhao, Dongfeng

Publication type:

Article

Probing interaction of atherogenic lysophosphatidylcholine with functionalized graphene nanosheets: theoretical modelling and experimental validation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05717-y

By:

Panigrahi, Abhishek R.;
Yadav, Pooja;
Beura, Samir K.;
Singh, Jyoti;
Dastider, Saptarshi G.;
Singh, Sunil K.;
Mondal, Krishnakanta

Publication type:

Article

Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster model.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05716-z

By:

Huyen, Duong Thi;
Bui, Thanh Q.;
Si, Nguyen Thanh;
Nhat, Pham Vu;
Quy, Phan Tu;
Nhung, Nguyen Thi Ai

Publication type:

Article

Adsorptive separation of CH4, H2, CO2, and N2 using fullerene pillared graphene nanocomposites: Insights from molecular simulations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05715-0

By:

Mert, Humeyra;
Deniz, Celal Utku;
Baykasoglu, Cengiz

Publication type:

Article

Adsorption of Ca on borophene for potential anode for Ca-ion batteries.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05714-1

By:

Li, Xian;
Li, Yanze;
Wang, Yijun

Publication type:

Article

First-principles study on α/β/γ-FeB6 monolayers as potential gas sensor for H2S and SO2.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05713-2

By:

Wang, Chao;
Zhang, Yuhang;
Huang, Rongfang;
Wei, Xueqian;
Zhao, Xiaoxiao;
Geng, Shiyi;
Xue, Yuxin;
Hou, Jianhua;
Duan, Qian

Publication type:

Article

Rational design of co-ordination compounds in combination of bipyridine type of ligands and group 7 metal (M = Mn, Re) for photoCORM: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05712-3

By:

Seth, Ritu;
Singh, Ajeet

Publication type:

Article

N-Nitrosamine sensing properties of novel penta-silicane nanosheets—a first-principles outlook.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05711-4

By:

Nagarajan, V.;
Ramesh, R.;
Chandiramouli, R.

Publication type:

Article

The reaction of pristine and Rh-doped SnO2 clusters with acetone: Application of Evans–Polanyi principle to transition state theory.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05710-5

By:

Abdulsattar, Mudar Ahmed

Publication type:

Article

On the CO2 adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05709-y

By:

Santos, Emanuel J. A.;
Giozza, William F.;
de Souza Júnior, Rafael T.;
Nepomuceno Cavalcante, Neymar J.;
Ribeiro Júnior, Luiz A.;
Lopes Lima, Kleuton A.

Publication type:

Article

Information theory and thermodynamic properties of diatomic molecules using molecular potential.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05708-z

By:

Onyeaju, M. C.;
Omugbe, E.;
Onate, C. A.;
Okon, I. B.;
Eyube, E. S.;
Okorie, U. S.;
Ikot, A. N.;
Ogwu, D. A.;
Osuhor, P. O.

Publication type:

Article

Experimental and theoretical study of the cytosine tautomerism through excited states.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05707-0

By:

Cherneva, Tsvetina D.;
Todorova, Mina M.;
Bakalska, Rumyana I.;
Shterev, Ivan G.;
Horkel, Ernst;
Delchev, Vassil B.

Publication type:

Article

Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issues.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05706-1

By:

Sitha, Sanyasi

Publication type:

Article

Examining O2 adsorption on pristine and defective popgraphene sheets: A DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05692-4

By:

Martins, David A. F.;
Lima, Kleuton A.;
Monteiro, Fábio F.;
Pereira Jr, Marcelo L.;
Ribeiro Jr, Luiz A.;
Macedo-Filho, Antonio

Publication type:

Article

Hydrogen production and storage through adsorption and dissociation of H2O on pristine and functionalized SWCNT: a DFT approach.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05678-2

By:

Aleem, Aqsa;
Perveen, Fouzia

Publication type:

Article

A theoretical protocol for the rational design of the bioinspired multifunctional hybrid material MIP@cercosporin.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 10, p. 1, doi. 10.1007/s00894-023-05653-x

By:

Sales, Thaís A.;
Ferreira, Leonardo V. F.;
Nogueira, Artur G.;
Ramalho, Teodorico C.

Publication type:

Article

Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 10

Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coating.

Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites.

Density functional theory studies on properties of cluster Co<sub>n</sub>MoS (n=1 ~ 5): interatomic interactions, electronic properties, frontier orbitals.

Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells.

Electronic structure and photophysical properties of some promising organic molecules for organic solar cells.

Correction to: Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies.

Theoretical investigation of anion perfluorocubane.

Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computations.

The inhibitory mechanism of echinacoside against Staphylococcus aureus Ser/Thr phosphatase Stp1 by virtual screening and molecular modeling.

Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics study.

Miniature physical sphere-in-contact models of heterogeneous catalysts and metal nanoparticles.

Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysis.

Prediction of control temperature and emergency temperature of monadic/binary aromatic nitro compounds by quantitative structure-property relationship: correlation study of self-accelerating decomposition temperature in thermal hazard assessment.

Probing interaction of atherogenic lysophosphatidylcholine with functionalized graphene nanosheets: theoretical modelling and experimental validation.

Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster model.

Adsorptive separation of CH<sub>4</sub>, H<sub>2</sub>, CO<sub>2</sub>, and N<sub>2</sub> using fullerene pillared graphene nanocomposites: Insights from molecular simulations.

Adsorption of Ca on borophene for potential anode for Ca-ion batteries.

First-principles study on α/β/γ-FeB<sub>6</sub> monolayers as potential gas sensor for H<sub>2</sub>S and SO<sub>2</sub>.

Rational design of co-ordination compounds in combination of bipyridine type of ligands and group 7 metal (M = Mn, Re) for photoCORM: a DFT study.

N-Nitrosamine sensing properties of novel penta-silicane nanosheets—a first-principles outlook.

The reaction of pristine and Rh-doped SnO<sub>2</sub> clusters with acetone: Application of Evans–Polanyi principle to transition state theory.

On the CO2 adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study.

Information theory and thermodynamic properties of diatomic molecules using molecular potential.

Experimental and theoretical study of the cytosine tautomerism through excited states.

Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issues.

Examining O2 adsorption on pristine and defective popgraphene sheets: A DFT study.

Hydrogen production and storage through adsorption and dissociation of H<sub>2</sub>O on pristine and functionalized SWCNT: a DFT approach.

A theoretical protocol for the rational design of the bioinspired multifunctional hybrid material MIP@cercosporin.