Works matching IS 00207608 AND DT 2022 AND VI 122 AND IP 12

Results: 8

Increasing the kinetic stability of a gas‐phase contact ion‐pair through enhancement of the carbocation stability.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 12, p. 1, doi. 10.1002/qua.26904

By:

Ventura, Elizete;
do Monte, Silmar A.

Publication type:

Article

Prediction of the interaction strength of an urea‐based probe toward ions in water by means of Density Functional Theory/Polarizable Continuum Model calculations.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 12, p. 1, doi. 10.1002/qua.26901

By:

Benda, Robert;
Vezin, Thomas;
Lebental, Bérengère

Publication type:

Article

Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases?

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 12, p. 1, doi. 10.1002/qua.26902

By:

Rohloff, Erik;
Rudolph, Dominik A.;
Strolka, Onno;
Frank, Irmgard

Publication type:

Article

Theoretical study on the interaction of flutamide anticancer drug with cucurbit[n]uril (n = 5–8) as a drug delivery system.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 12, p. 1, doi. 10.1002/qua.26899

By:

Pandya, Jalaja B.;
Shinde, Satyam M.;
Jha, Prafulla K.

Publication type:

Article

Structural defects in graphene quantum dots: A review.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 12, p. 1, doi. 10.1002/qua.26900

By:

Rabeya, Ramisha;
Mahalingam, Savisha;
Manap, Abreeza;
Satgunam, Meenaloshini;
Akhtaruzzaman, Md.;
Chia, Chin Hua

Publication type:

Article

Thermal decomposition and fire‐extinguishing mechanism of N(CF2CF3)3 by ReaxFF‐based molecular dynamics simulation and density functional theory calculation.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 12, p. 1, doi. 10.1002/qua.26898

By:

Tao, Neng;
Cheng, Yuan;
Xing, Haoran;
Lo, Siuming;
Lu, Song;
Zhang, Heping

Publication type:

Article

Cover Image, Volume 122, Issue 12.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 12, p. 1, doi. 10.1002/qua.26714

By:

Isukapalli, Sai Vamsi Krishna;
Nag, Probal;
Vennapusa, Sivaranjana Reddy

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2022, v. 122, n. 12, p. 1, doi. 10.1002/qua.26713
Publication type:: Article