Works matching IS 1432881X AND DT 2020 AND VI 139 AND IP 11

Results: 11

Sodium and lithium ions in aerosol: thermodynamic and rayleigh light scattering properties.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02683-z

By:

Pal, Jagannath;
Teja, Pulagam Sai;
Subramanian, Ranga

Publication type:

Article

CH4–N2, NH3–N2, H2O–N2 and HF–N2 complexes: Ab initio studies and comparisons—transition to hydrogen bonding.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02678-w

By:

Grein, Friedrich

Publication type:

Article

Rotational thermodynamic parameters for symmetric-top, linear-top and spherical-top molecules: classical versus quantum approach and New analytical partition functions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02674-0

By:

Djefoulna, Victorien Hermann Haiwang;
Fifen, Jean Jules;
Malloum, Alhadji;
Jaidane, Nejm-Eddine

Publication type:

Article

Study on structural growth behavior and simulated photoelectron spectroscopy of Sc2Sin(0,−1) (n ≤ 8) clusters using G4(MP2) theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02679-9

By:

Lu, Jun;
Lu, Qinghua;
Li, Xiaojun

Publication type:

Article

On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02680-2

By:

Malček, Michal;
Bučinský, Lukáš

Publication type:

Article

Hydrolysis versus aminolysis of a potential nerve agent tabun: a computational reaction mechanism study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02688-8

By:

Mandal, Debasish

Publication type:

Article

New benzene dimers: a benchmark theoretical investigation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02684-y

By:

McNeely, J.;
Rogachev, A. Yu.

Publication type:

Article

Application of coverage-dependent micro-kinetic study to investigate direct H2O2 synthesis mechanism on Pd(111) surface.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02676-y

By:

Sun, Keju;
Song, Xin;
Hao, Xianfeng;
Su, Hai-Yan;
Xu, Yuanhui

Publication type:

Article

Pauli energy and information-theoretic approach for evaluating dynamic and nondynamic electron correlation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02689-7

By:

Alipour, Mojtaba;
Khorrami, Mahboubeh

Publication type:

Article

A theoretical investigation on conformers of imidazolinium salts.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. N.PAG, doi. 10.1007/s00214-020-02677-x

By:

Ladjarafi, Abdelkader;
Meghezzi, Hacène;
Halet, Jean-François

Publication type:

Article

Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)n molecular aggregates.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. N.PAG, doi. 10.1007/s00214-020-02681-1

By:

A. Morais, Sara. F. de;
Mundim, Kleber C.;
Ferreira, Daví A. C.

Publication type:

Article

Works matching IS 1432881X AND DT 2020 AND VI 139 AND IP 11

Sodium and lithium ions in aerosol: thermodynamic and rayleigh light scattering properties.

CH<sub>4</sub>–N<sub>2</sub>, NH<sub>3</sub>–N<sub>2</sub>, H<sub>2</sub>O–N<sub>2</sub> and HF–N<sub>2</sub> complexes: Ab initio studies and comparisons—transition to hydrogen bonding.

Rotational thermodynamic parameters for symmetric-top, linear-top and spherical-top molecules: classical versus quantum approach and New analytical partition functions.

Study on structural growth behavior and simulated photoelectron spectroscopy of Sc<sub>2</sub>Si<sub>n</sub><sup>(0,−1)</sup> (n ≤ 8) clusters using G4(MP2) theory.

On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study.

Hydrolysis versus aminolysis of a potential nerve agent tabun: a computational reaction mechanism study.

New benzene dimers: a benchmark theoretical investigation.

Application of coverage-dependent micro-kinetic study to investigate direct H<sub>2</sub>O<sub>2</sub> synthesis mechanism on Pd(111) surface.

Pauli energy and information-theoretic approach for evaluating dynamic and nondynamic electron correlation.

A theoretical investigation on conformers of imidazolinium salts.

Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)<sub>n</sub> molecular aggregates.