Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 11

Results: 30

Computational saturation mutagenesis to explore the effect of pathogenic mutations on extra-cellular domains of TREM2 associated with Alzheimer's and Nasu-Hakola disease.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05770-7

By:

Swain, Preety Sthutika;
Panda, Sunita;
Pati, Sanghamitra;
Dehury, Budheswar

Publication type:

Article

Design of insensitive high explosives based on FOX-7: a theoretical prospectives.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05769-0

By:

Das, Chandan Kumar;
Manna, Mriganka Sekhar;
Roy, Manas;
Das, Nishan;
Nandi, Nishithendu Bikash;
Ghanta, Susanta

Publication type:

Article

DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05765-4

By:

Ahmed, Mukhtar;
Gupta, Manoj Kumar;
Ansari, Azaj

Publication type:

Article

Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05764-5

By:

Pembere, Anthony M. S.;
Louis, Hitler;
Wu, Haiming

Publication type:

Article

Torsional deformation modulation of the electronic structure and optical properties of molybdenum ditelluride systems doped with halogen atoms X (X = F, Cl, Br, I): a first-principles study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05762-7

By:

Dai, Ying;
Liu, Guili;
He, Jianlin;
Ni, Junjie;
Zhang, Guoying

Publication type:

Article

Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05760-9

By:

Mao, Jian-sen;
Wang, Bao-guo;
Zhu, Rui;
Chen, Ya-fang;
Fu, Jian-bo

Publication type:

Article

The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA).

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05758-3

By:

Oliveira, Roberta Siqueira Soldaini;
Oliveira, Marco Aurélio Souza;
Borges Jr., Itamar

Publication type:

Article

Levobunolol-imprinted polymer: a theoretical study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05757-4

By:

Maia, Pollyanna P.;
Guimarães, Luciana;
Nascimento Jr, Clebio S.

Publication type:

Article

DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinson's disease.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05756-5

By:

Tananta, Victor L.;
Costa, Emmanoel V.;
Mary, Y. Sheena;
Mary, Y. Shyma;
S.Al-Otaibi, Jamelah;
Costa, Renyer A.

Publication type:

Article

Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05755-6

By:

Mandal, Usha;
Beg, Hasibul;
Misra, Ajay

Publication type:

Article

Prediction of frequency band gaps in one-dimensional endohedral fullerene and carbon nano-onion chains.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05753-8

By:

Ghavanloo, Esmaeal;
Lashani, Reza;
Giannopoulos, Georgios I.

Publication type:

Article

Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05752-9

By:

Al-Seady, Mohammed A.;
Abed, Hussein Hakim;
Alghazaly, Saif M.;
Salman, Jasim M.;
Abduljalil, Hayder M.;
Altemimei, Faeq A.;
Hashim, Ahmed;
Abdulsattar, Mudar Ahmed;
Allan, Lynet;
Kahaly, Mousumi Upadhyay

Publication type:

Article

Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A2MoSe4 (A =Li, K) for photovoltaics and spintronics applications: a first-principle study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05751-w

By:

Ali, Muhammad;
Khalil, R.M. Arif;
Hussain, Muhammad Iqbal;
Hussain, Fayyaz

Publication type:

Article

Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05750-x

By:

Doghmane, Nozha El Ahlem;
Chettibi, Sabah;
Doghmane, Malika;
Othmane, Djemâa Ben;
Touam, Tahar

Publication type:

Article

GaMD simulations as an alternative in the TFE-water mixture description.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05749-4

By:

Pérez-Trejo, Itzel;
Dominguez, Laura

Publication type:

Article

Mechanism of rectification and negative differential resistance in single-molecule junctions with asymmetric anchoring groups: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05747-6

By:

Kaur, Rupendeep;
Kaur, Sukhdeep;
Randhawa, Deep Kamal Kaur;
Sharma, Rahul;
Kaur, Pawandeep

Publication type:

Article

Electronic and optical structural manipulation of NbS2 defects under strain: first-principles calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05739-6

By:

Ni, JunJie;
Yang, Lu;
Bao, Jinlin

Publication type:

Article

Molecular simulation on compatibility and mechanisms of SBS and PTW polymer modifiers in asphalt binder.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05746-7

By:

Xie, Xiangbing;
Wang, Kaiwei;
Bao, Meng;
Li, Guanghui;
Shao, Jinggan;
Du, Baokun;
He, Yahui

Publication type:

Article

Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05743-w

By:

Yu, Zhihong;
Song, Xiaolan;
Wang, Yi;
Cheng, Zhipeng;
An, Chongwei

Publication type:

Article

Ab initio study of elastic, electronic, and vibrational properties of SnTe and PbTe.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05742-x

By:

Kumar, Jitendra;
Tanwar, Pradeep;
Paliwal, Uttam;
Joshi, K. B.

Publication type:

Article

Machine learning and DFT-based combined framework for predicting transmission spectra of quantum-confined bio-molecular nanotube.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05741-y

By:

Roy, Debarati Dey;
Roy, Pradipta;
De, Debashis

Publication type:

Article

A single molecule diode based on gold electrodes and benzene molecule: conductivity and coupling analysis.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05740-z

By:

Malek, Majid;
Danaie, Mohammad

Publication type:

Article

Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05745-8

By:

Priyadharsan, R. Rameshbabu;
Timothy, Rawlings A.;
Thomas, Jisha Mary;
Jeyakumar, Thayalaraj Christopher;
Rajaram, Rajendran;
Louis, Hitler

Publication type:

Article

The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05738-7

By:

Shamsiev, Ravshan S.

Publication type:

Article

DFT study of SF6 adsorption by Pd-doped hydroxyl-terminal modified Ti3C2Tx MXene.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05737-8

By:

Yan, Yiming;
Zeng, Fuping;
Wang, Long;
Wang, Xiangyu;
Zhu, Kexin;
Yao, Qiang;
Tang, Ju

Publication type:

Article

Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05736-9

By:

Shamizad, Farzaneh;
Habibzadeh Mashatooki, Mohaddeseh;
Ghalami-Choobar, Bahram

Publication type:

Article

Effect of strain on the electronic structure and optical properties of Cr-doped monolayer MoS2.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05735-w

By:

Wei, Ran;
Liu, Guili;
Gao, Xuewen;
He, Jianlin;
Zhao, Jingwei;
Chen, Yuling;
Zhang, Guoying

Publication type:

Article

Simulated study on CH4 adsorption by Shanxi gas-fat coal at different moisture contents.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05733-y

By:

Wang, Lin;
Chen, Xiangjun;
Wang, Dezhang;
Wang, Xiaodan

Publication type:

Article

Photophysical properties of four-membered BN3 heterocyclic compounds: theoretical insights.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05731-0

By:

Kumar, Manjeet;
Talakkal, Anagha Kizhake;
Mohapatra, Ranjan K.;
Ansari, Azaj

Publication type:

Article

Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05702-5

By:

Lima, Kleuton Antunes Lopes;
Ribeiro Júnior, Luiz Antonio

Publication type:

Article

Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 11

Computational saturation mutagenesis to explore the effect of pathogenic mutations on extra-cellular domains of TREM2 associated with Alzheimer's and Nasu-Hakola disease.

Design of insensitive high explosives based on FOX-7: a theoretical prospectives.

DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting.

Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H<sub>2</sub>O<sub>2</sub> and Au clusters.

Torsional deformation modulation of the electronic structure and optical properties of molybdenum ditelluride systems doped with halogen atoms X (X = F, Cl, Br, I): a first-principles study.

Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations.

The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA).

Levobunolol-imprinted polymer: a theoretical study.

DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinson's disease.

Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study.

Prediction of frequency band gaps in one-dimensional endohedral fullerene and carbon nano-onion chains.

Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis.

Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A<sub>2</sub>MoSe<sub>4</sub> (A =Li, K) for photovoltaics and spintronics applications: a first-principle study.

Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO.

GaMD simulations as an alternative in the TFE-water mixture description.

Mechanism of rectification and negative differential resistance in single-molecule junctions with asymmetric anchoring groups: a DFT study.

Electronic and optical structural manipulation of NbS<sub>2</sub> defects under strain: first-principles calculations.

Molecular simulation on compatibility and mechanisms of SBS and PTW polymer modifiers in asphalt binder.

Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method.

Ab initio study of elastic, electronic, and vibrational properties of SnTe and PbTe.

Machine learning and DFT-based combined framework for predicting transmission spectra of quantum-confined bio-molecular nanotube.

A single molecule diode based on gold electrodes and benzene molecule: conductivity and coupling analysis.

Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)<sub>3</sub>GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations

The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study.

DFT study of SF<sub>6</sub> adsorption by Pd-doped hydroxyl-terminal modified Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene.

Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation.

Effect of strain on the electronic structure and optical properties of Cr-doped monolayer MoS<sub>2</sub>.

Simulated study on CH<sub>4</sub> adsorption by Shanxi gas-fat coal at different moisture contents.

Photophysical properties of four-membered BN<sub>3</sub> heterocyclic compounds: theoretical insights.

Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations.