Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 2

Results: 32

First-principle study on the photoelectric properties of monolayer h-BN under different strain types.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05854-y

By:

Li, ShaoRong;
Wang, Hao;
Wang, ChengYue;
Zhao, PengXiang;
Zhang, ChengFu;
Qiao, DongWei

Publication type:

Article

Investigation of dislocation and twinning behavior in HMX under high-velocity impact employing molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05851-1

By:

Yang, Can-shu;
Zhang, Shu-hai

Publication type:

Article

Theoretical study on formation mechanism of acetic acid associating configurations and their distributions under saturated conditions.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05850-2

By:

Zhao, Xueshuang;
Lin, Yunzhou;
Huang, Linbing;
Chen, Lihang

Publication type:

Article

Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05848-w

By:

Krishna, P. U. Neenu;
Muraleedharan, K.

Publication type:

Article

Enhanced hydrogen storage of alkaline earth metal-decorated Bn (n = 3–14) nanoclusters: a DFT study.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05847-x

By:

Duraisamy, Parimala devi;
S, Prince Makarios Paul;
Gopalan, Praveena;
Angamuthu, Abiram

Publication type:

Article

Molecular dynamics study of the mechanical properties of hydrated calcium silicate enhanced by functionalized carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05846-y

By:

Wei, Lin;
Liu, GuiLi;
Qian, ShaoRan;
Zhao, JingWei;
Jiao, Gan;
Zhang, GuoYing

Publication type:

Article

Energy spectrum of selected diatomic molecules (H2, CO, I2, NO) by the resolution of Schrodinger equation for combined potentials via NUFA method.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05845-z

By:

Reggab, Khalid

Publication type:

Article

Simulation study of the effect of OGs on the adsorption of formaldehyde on modified activated carbon.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05844-0

By:

Hu, Fengyu;
Zhu, Rencheng

Publication type:

Article

How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05843-1

By:

Savino, Débora Feliciano;
Silva, João Vitor;
da Silva Santos, Soraya;
Lourenço, Felipe Rebello;
Giarolla, Jeanine

Publication type:

Article

Structure-based drug design and molecular dynamics studies of an allosteric modulator targeting the protein–protein interaction site of PDK1.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05842-2

By:

Kailasam Natesan, Vennila;
Kuppannagounder Pitchaimuthu, Elango

Publication type:

Article

Optimization of CHARMM force field parameters for ryanodine receptor inhibitory drug dantrolene using FFTK and FFParam.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05841-3

By:

Akcay, Saliha Nur;
Saylan, Cemil Can;
Tekin, Adem;
Baday, Sefer

Publication type:

Article

Studying the influence of surface roughness with different shapes and quantities on convective heat transfer of fluid within nanochannels using molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05840-4

By:

Chen, Cheng;
Li, Yaxin

Publication type:

Article

Solvation energies of the ferrous ion in water and in ammonia at various temperatures.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05839-x

By:

Boukar, Ousman;
Fifen, Jean Jules;
Conradie, Jeanet;
Conradie, Marrigje Marianne

Publication type:

Article

Effects of intramolecular hydrogen bonding on nuclear magnetic resonance, electron paramagnetic resonance and molecular docking studies: Mexiletine molecule.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05838-y

By:

Tasdemir, Halil Ugur

Publication type:

Article

A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05837-z

By:

Manda, Timothy;
Barasa, Godfrey Okumu;
Louis, Hitler;
Irfan, Ahmad;
Agumba, John Onyango;
Lugasi, Solomon Omwoma;
Pembere, Anthony M. S.

Publication type:

Article

Structure-based screening of sp2 hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05836-0

By:

Hassan, Abrar U.;
Sumrra, Sajjad H.

Publication type:

Article

First-principles study of the electronic structure and optical properties of C-doped SnS2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05835-1

By:

Yang, Nan;
Wang, Ying;
Ji, Jinghan;
Shi, Zhihong;
Liu, Guili;
Zhang, Guoying

Publication type:

Article

First principles molecular dynamics simulation and thermal decomposition kinetics study of CL-20.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05833-3

By:

Wu, Jia;
Hu, Jianbo;
Liu, Qiao;
Tang, Yan;
Liu, Yonggang;
Xiang, Wei;
Sun, Shanhu;
Suo, Zhirong

Publication type:

Article

Effects of sp3 bond ratio and modulation ratios on nanotribology behaviors of diamond-like carbon coatings investigated using atomistic nanoscratching simulations.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05832-4

By:

Wu, Cheng-Da;
Yeh, Nan-Yo;
Cheng, Po-Chien

Publication type:

Article

Building a new reasonable molecular theory⊗.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05831-5

By:

Zadeh, Dariush Habibollah

Publication type:

Article

Theoretical investigations on electronic structure and optoelectronic properties of vinyl fused monomeric and oligomeric benzimidazole derivatives using DFT and TDDFT techniques.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05830-6

By:

Ahmed, Reshad Bushra;
Susai, Boobalan Maria;
Sadasivuni, Kishore Kumar;
Babu, G. Neelaiah;
Susairaj, Jone Pradeepa;
Ramamoorthy, R.;
Muruganandam, L.

Publication type:

Article

First-principles calculations of bulk XTe2 (X = Mo, W) as anode materials for Ca ion battery.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05829-z

By:

Fu, Tao;
Feng, Yuan;
Gao, Wei;
Li, Xian

Publication type:

Article

Effect of O-doping on electronic and optical properties of monolayer MoSe2 under shear deformation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05828-0

By:

Su, Dan;
Liu, Guili;
Wei, Ran;
Ma, Mengting;
Mu, Yansong;
Yang, Zhonghua;
Zhang, Guoying

Publication type:

Article

Utility of structural engineering on the monitoring of acrolein by aluminum nitride nano tube.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-024-05827-1

By:

Al- Bayati, Alaa Dhari Jawad;
Hasoon, Ahmed;
Alanssari, Ali Ihsan;
Al-Thamir, Mohaimen;
Ismael, Nadia Salim;
Hussein, Mohamed J.;
Alawadi, Ahmed H. R.

Publication type:

Article

First-principles study of the effect of doping on the optoelectronic properties of defective monolayers of MoSe2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-023-05826-8

By:

Su, Dan;
Liu, Guili;
Ma, Mengting;
Wei, Ran;
Mu, Yansong;
Yang, Zhonghua;
Zhang, Guoying

Publication type:

Article

The formation mechanism of twin type shear bands in β-HMX: molecular rotation and translation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-023-05825-9

By:

Li, Jiahui;
Zhang, Chuanguo;
Wang, Yu;
Zeng, Zhi

Publication type:

Article

First principle study of ATiO3 (A=Ti,Sr) materials for photovoltaic applications.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-023-05823-x

By:

Allan, Lynet;
Mulwa, Winfred M.;
Mapasha, R. E.;
Mwabora, Julius M.;
Musembi, Robinson J.

Publication type:

Article

Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-023-05816-w

By:

Lakhera, Shradha;
Rana, Meenakshi;
Devlal, Kamal

Publication type:

Article

S288T mutation altering MmpL3 periplasmic domain channel and H-bond network: a novel dual drug resistance mechanism.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-023-05814-y

By:

Ge, Yutong;
Luo, Qing;
Liu, Ling;
Shi, Quanshan;
Zhang, Zhigang;
Yue, Xinru;
Tang, Lingkai;
Liang, Li;
Hu, Jianping;
Ouyang, Weiwei

Publication type:

Article

Hydration of p-aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-023-05810-2

By:

Anni, Diane;
Amika Mbema, Jean Claude;
Malloum, Alhadji;
Conradie, Jeanet

Publication type:

Article

Quantum chemical "Aufbau" principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable "chemion picture" of Euler-Hückel-type.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-023-05807-x

By:

Koch, Wolfhard H. G.

Publication type:

Article

Investigations of the reaction mechanism of sodium with hydrogen fluoride to form sodium fluoride and the adsorption of hydrogen fluoride on sodium fluoride monomer and tetramer.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 2, p. 1, doi. 10.1007/s00894-023-05821-z

By:

Yu, Qinwei;
Yang, Jianming;
Zhang, Hai-Rong;
Liang, Peng-Yu;
Gao, Ge;
Yuan, Yongna;
Dou, Wei;
Zhou, Pan-Pan

Publication type:

Article

Works matching IS 16102940 AND DT 2024 AND VI 30 AND IP 2

First-principle study on the photoelectric properties of monolayer h-BN under different strain types.

Investigation of dislocation and twinning behavior in HMX under high-velocity impact employing molecular dynamics simulations.

Theoretical study on formation mechanism of acetic acid associating configurations and their distributions under saturated conditions.

Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach.

Enhanced hydrogen storage of alkaline earth metal-decorated B<sub>n</sub> (n = 3–14) nanoclusters: a DFT study.

Molecular dynamics study of the mechanical properties of hydrated calcium silicate enhanced by functionalized carbon nanotubes.

Energy spectrum of selected diatomic molecules (H<sub>2</sub>, CO, I<sub>2</sub>, NO) by the resolution of Schrodinger equation for combined potentials via NUFA method.

Simulation study of the effect of OGs on the adsorption of formaldehyde on modified activated carbon.

How do physicochemical properties contribute to inhibitory activity of promising peptides against Zika Virus NS3 protease?

Structure-based drug design and molecular dynamics studies of an allosteric modulator targeting the protein–protein interaction site of PDK1.

Optimization of CHARMM force field parameters for ryanodine receptor inhibitory drug dantrolene using FFTK and FFParam.

Studying the influence of surface roughness with different shapes and quantities on convective heat transfer of fluid within nanochannels using molecular dynamics simulations.

Solvation energies of the ferrous ion in water and in ammonia at various temperatures.

Effects of intramolecular hydrogen bonding on nuclear magnetic resonance, electron paramagnetic resonance and molecular docking studies: Mexiletine molecule.

A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations.

Structure-based screening of sp<sup>2</sup> hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way.

First-principles study of the electronic structure and optical properties of C-doped SnS<sub>2</sub>.

First principles molecular dynamics simulation and thermal decomposition kinetics study of CL-20.

Effects of sp<sup>3</sup> bond ratio and modulation ratios on nanotribology behaviors of diamond-like carbon coatings investigated using atomistic nanoscratching simulations.

Building a new reasonable molecular theory<sup>⊗</sup>.

Theoretical investigations on electronic structure and optoelectronic properties of vinyl fused monomeric and oligomeric benzimidazole derivatives using DFT and TDDFT techniques.

First-principles calculations of bulk XTe<sub>2</sub> (X = Mo, W) as anode materials for Ca ion battery.

Effect of O-doping on electronic and optical properties of monolayer MoSe<sub>2</sub> under shear deformation.

Utility of structural engineering on the monitoring of acrolein by aluminum nitride nano tube.

First-principles study of the effect of doping on the optoelectronic properties of defective monolayers of MoSe<sub>2</sub>.

The formation mechanism of twin type shear bands in β-HMX: molecular rotation and translation.

First principle study of ATiO3 (A=Ti,Sr) materials for photovoltaic applications.

Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges.

S288T mutation altering MmpL3 periplasmic domain channel and H-bond network: a novel dual drug resistance mechanism.

Hydration of p-aminobenzoic acid: structures and non-covalent bondings of aminobenzoic acid-water clusters.

Quantum chemical "Aufbau" principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable "chemion picture" of Euler-Hückel-type.

Investigations of the reaction mechanism of sodium with hydrogen fluoride to form sodium fluoride and the adsorption of hydrogen fluoride on sodium fluoride monomer and tetramer.