Theoretical Chemistry Accounts

Publisher： Springer Publishing Company

Founded in： 1962

Total resources： 25

E-ISSN： 1432-2234

ISSN： 1432-881X

Subject： O64 (physical chemistry) and theoretical chemistry, chemical physics

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Theoretical Chemistry Accounts

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Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature

By Čársky Petr,Čurík Roman in (2014)

Theoretical Chemistry Accounts , Vol. 133, Iss. 4, 2014-04 , pp. 1-7

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Development of ABEEMσπ polarizable force field for oxidized adenine base pairs: investigation of the interaction and mutagenic mechanism

By Liu Cui,Wang Yang,Zhao Dong-xia,Gong Li-dong,Yang Zhong-zhi in (2014)

Theoretical Chemistry Accounts , Vol. 133, Iss. 4, 2014-04 , pp. 1-14

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σ–σ and σ–π pnicogen bonds in complexes H2XP:PCX, for X = F, Cl, OH, NC, CN, CCH, CH3, and H

By Del Bene Janet,Alkorta Ibon,Elguero José in (2014)

Theoretical Chemistry Accounts , Vol. 133, Iss. 4, 2014-04 , pp. 1-9

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A Markov chain approach to simulate Atomic Layer Deposition chemistry and transport inside nanostructured substrates

By Yanguas-Gil Angel,Elam Jeffrey in (2014)

Theoretical Chemistry Accounts , Vol. 133, Iss. 4, 2014-04 , pp. 1-13

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Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium

By Wang Hui,Die Dong,Wang Hongyan,Xie Yaoming,King R.,Schaefer Henry in (2014)

Theoretical Chemistry Accounts , Vol. 133, Iss. 4, 2014-04 , pp. 1-10

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A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment

By Garza Alejandro,Osman Osman,Wazzan Nuha,Khan Sher,Asiri Abdullah,Scuseria Gustavo in (2014)

Theoretical Chemistry Accounts , Vol. 133, Iss. 4, 2014-04 , pp. 1-8

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The Wuppertal multireference configuration interaction (MRD-CI) program system

By Buenker Robert,Phillips Robin,Krebs Stefan,Liebermann Heinz-Peter,Alekseyev Aleksey,Funke Peter in (2014)

Theoretical Chemistry Accounts , Vol. 133, Iss. 4, 2014-04 , pp. 1-12

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Theoretical study on the transport properties of oligothiophene–diketopyrrolopyrrole derivatives: quinoidal versus aromatic

By Wang GuangYu,Kan YuHe,Geng Yun,Duan YuAi,Wang Li,Wu HengQing,Dong XiaoXue,Su ZhongMin in (2014)

Theoretical Chemistry Accounts , Vol. 133, Iss. 3, 2014-03 , pp. 1-8

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Partial hydration of n-alkyl halides at the water–vapor interface: a molecular simulation study with atmospheric implications

By Habartová Alena,Obisesan Anthony,Minofar Babak,Roeselová Martina in (2014)

Theoretical Chemistry Accounts , Vol. 133, Iss. 3, 2014-03 , pp. 1-15

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Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory

By Vogiatzis Konstantinos,Haunschild Robin,Klopper Wim in (2014)

Theoretical Chemistry Accounts , Vol. 133, Iss. 3, 2014-03 , pp. 1-12

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