Works in Molecular Physics, 2022, Vol 120, Issue 6

Results: 15

Synthesis, single-crystal X-ray diffraction, NLO and DFT studies of centrosymmetric 4-amino-3,5-dimethyl-1H-pyrazolium citrate monohydrate salt.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2022797

By:

Radhika, B.;
Prashanth, J.;
Basavoju, Srinivas;
Jyothi, S.;
Venkatram Reddy, B.

Publication type:

Article

Theoretical prediction of FNgM3–kHk (Ng = Ar, Kr, Xe, and Rn; M = Cu, Ag and Au; k = 0–2) molecules.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2020924

By:

Kuntar, Subrahmanya Prasad;
Ghosh, Ayan;
Ghanty, Tapan K.

Publication type:

Article

Highly delocalised molecular orbitals in boron-, carbon- and nitrogen-based linear chains: a DFT study.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2020923

By:

Balakrishnan, AbhayRam;
Vijayakumar, S.

Publication type:

Article

Bound-state properties, positron annihilation and hyperfine structure of the four-body positronium hydrides.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2019337

By:

Frolov, Alexei M.

Publication type:

Article

Adsorption configurations of furan molecule on Si(100)-2×1 surface by X-ray photoelectron spectroscopy and near-edge X-ray absorption fine structure spectra.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2011973

By:

Ji, Huan-Yu;
Wang, Ruo-Yu;
Zhang, Bing-Bing;
Ma, Yong;
Song, Xiu-Neng;
Wang, Chuan-kui

Publication type:

Article

An investigation of some H2S thermodynamical properties at the water interface under pressurised conditions through molecular dynamics.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2011972

By:

Ofori, Kofi;
Phan, Chi M.;
Barifcani, Ahmed;
Iglauer, Stefan

Publication type:

Article

Theoretical screening into Ru-doped MoS2 monolayer as a promising gas sensor upon SO2 and SOF2 in SF6 insulation devices.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2018517

By:

Zhang, Guozhi;
Wang, Zengting;
Zhang, Xiaoxing

Publication type:

Article

The first principle study of structural, mechanical, electronic and optical properties of double halide perovskite K2BI6 (B = Ti, Zr and Hf).

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2018064

By:

Tang, Tian-Yu;
Zhao, Xian-Hao;
Hu, De-Yuan;
Tang, Yan-Lin

Publication type:

Article

Theoretical probe of absorption and fluorescence emission characteristics of highly luminescent ReL(CO)3X (L = 12H-indazolo[5,6-f][1,10]phenanthroline and X = F, Cl, Br, I): a DFT/TD-DFT study.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2018062

By:

Olasunkanmi, Lukman O.;
Govender, Penny P.

Publication type:

Article

Systematic study of cooperative interplay between single-electron pnicogen bond and halogen bond in X3C···PH2Y···ClY (X=H, CH3; Y=CN, NC) complexes in two different minima configuration.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2014588

By:

Rezaei, Zahra;
Solimannejad, Mohammad;
Atashzar, Seyyed Mahdi;
Esrafili, Mehdi D.

Publication type:

Article

Potential application of XC3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2014587

By:

Rahimi, Rezvan;
Solimannejad, Mohammad;
Ehsanfar, Zeynab

Publication type:

Article

Carbon doped lead-free perovskite with superior mechanical and thermal stability.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2013555

By:

Farhadi, Bita;
Zabihi, Fatemeh;
Yang, Shengyuan;
Lugoloobi, Ishaq;
Liu, Aimin

Publication type:

Article

Effects of fluid–solid interaction strength on wetting of graphite-like substrates by water: density functional theory.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2011454

By:

Pizio, Orest;
Sokołowski, Stefan

Publication type:

Article

Assembly behaviour and thermodynamics of the mixture of cetyltrimethylammonium bromide and bovine serum albumin in aqueous and aqua-ethylene glycol mixed solvents media at several temperatures.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2011455

By:

Hoque, Md. Anamul;
Mahbub, Shamim;
Khan, Javed Masood;
R. Joy, Md. Tuhinur;
Khan, Mohammed Abdullah;
Kumar, Dileep;
Ahmad, Anis;
Ahmed, Mohammad Z.

Publication type:

Article

Line intensity parameters, He-broadening and line shift coefficients in the 2v20 and 3v21 − v21 bands of OCS.

Published in:

Molecular Physics, 2022, v. 120, n. 6, p. 1, doi. 10.1080/00268976.2021.2010821

By:

Dridi, N.;
Jellali, C.;
Hmida, F.;
Hui, L.;
Kwabia Tchana, F.;
Landsheere, X.;
Hammami, K.;
Rotger, M.;
Aroui, H.

Publication type:

Article

Works in Molecular Physics, 2022, Vol 120, Issue 6

Synthesis, single-crystal X-ray diffraction, NLO and DFT studies of centrosymmetric 4-amino-3,5-dimethyl-1H-pyrazolium citrate monohydrate salt.

Theoretical prediction of FNgM<sub>3–k</sub>H<sub>k</sub> (Ng = Ar, Kr, Xe, and Rn; M = Cu, Ag and Au; k = 0–2) molecules.

Highly delocalised molecular orbitals in boron-, carbon- and nitrogen-based linear chains: a DFT study.

Bound-state properties, positron annihilation and hyperfine structure of the four-body positronium hydrides.

Adsorption configurations of furan molecule on Si(100)-2×1 surface by X-ray photoelectron spectroscopy and near-edge X-ray absorption fine structure spectra.

An investigation of some H<sub>2</sub>S thermodynamical properties at the water interface under pressurised conditions through molecular dynamics.

Theoretical screening into Ru-doped MoS<sub>2</sub> monolayer as a promising gas sensor upon SO<sub>2</sub> and SOF<sub>2</sub> in SF<sub>6</sub> insulation devices.

The first principle study of structural, mechanical, electronic and optical properties of double halide perovskite K<sub>2</sub>BI<sub>6</sub> (B = Ti, Zr and Hf).

Theoretical probe of absorption and fluorescence emission characteristics of highly luminescent ReL(CO)<sub>3</sub>X (L = 12H-indazolo[5,6-f][1,10]phenanthroline and X = F, Cl, Br, I): a DFT/TD-DFT study.

Systematic study of cooperative interplay between single-electron pnicogen bond and halogen bond in X<sub>3</sub>C···PH<sub>2</sub>Y···ClY (X=H, CH<sub>3</sub>; Y=CN, NC) complexes in two different minima configuration.

Potential application of XC<sub>3</sub> (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study.

Carbon doped lead-free perovskite with superior mechanical and thermal stability.

Effects of fluid–solid interaction strength on wetting of graphite-like substrates by water: density functional theory.

Assembly behaviour and thermodynamics of the mixture of cetyltrimethylammonium bromide and bovine serum albumin in aqueous and aqua-ethylene glycol mixed solvents media at several temperatures.

Line intensity parameters, He-broadening and line shift coefficients in the 2v<sub>2</sub><sup>0</sup> and 3v<sub>2</sub><sup>1</sup> − v<sub>2</sub><sup>1</sup> bands of OCS.