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Volume 136; Issue 12
Main
Theoretica Chimica Acta
Volume 136; Issue 12
Theoretica Chimica Acta
Volume 136; Issue 12
1
The HSAB principle from a finite-temperature grand-canonical perspective
Miranda-Quintana, Ramón Alain
,
Kim, Taewon David
,
Cárdenas, Carlos
,
Ayers, Paul W.
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 969 KB
Your tags:
english, 2017
2
Theoretical exploration of gas-phase conformers of proton-bound non-covalent heterodimers of guanine and cytosine rare tautomers: structures and energies
Jun, Jinhyun
,
Han, Sang Yun
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 1.93 MB
Your tags:
english, 2017
3
Toward a quantitative evaluation of the strength of Cp2M···η 2–borate interactions
Zhu, Jingwen
,
Zins, Emilie-Laure
,
Alikhani, Mohammad Esmaïl
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 860 KB
Your tags:
english, 2017
4
Impact of substitution and self-aggregation on photoelectric and charge transfer characteristics in JD21 analogues
Yang, Li-Na
,
Li, Zhen-Jiang
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 1.72 MB
Your tags:
english, 2017
5
Reversible adsorption/desorption of the formaldehyde molecule on transition metal doped graphene by controlling the external electric field: first-principles study
Zhang, Tong
,
Sun, Hao
,
Wang, Fengdi
,
Zhang, Wanqiao
,
Ma, Junmei
,
Tang, Shuwei
,
Gong, Hongwei
,
Zhang, Jingping
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 2.15 MB
Your tags:
english, 2017
6
One- and multiconfigurational study of excited states of He atom in a small impenetrable cavity
Pupyshev, Vladimir I.
,
Montgomery, H. E.
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 1.73 MB
Your tags:
english, 2017
7
Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds
Boto, Roberto A.
,
Piquemal, Jean-Philip
,
Contreras-García, Julia
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 1.49 MB
Your tags:
english, 2017
8
The formation of formaldehyde via the carbon monoxide hydrogenation catalyzed by the HSbF6 superacid
Rybacka, Olimpia
,
Czapla, Marcin
,
Skurski, Piotr
Journal:
Theoretica Chimica Acta
Year:
2017
Language:
english
File:
PDF, 942 KB
Your tags:
english, 2017
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