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Volume 139; Issue 1
Main
Theoretica Chimica Acta
Volume 139; Issue 1
Theoretica Chimica Acta
Volume 139; Issue 1
1
DFT performance in the IQA energy partition of small water clusters
Jiménez-Grávalos, Fernando
,
Casals-Sainz, José Luis
,
Francisco, Evelio
,
Rocha-Rinza, Tomás
,
Martín Pendás, Ángel
,
Guevara-Vela, José Manuel
Journal:
Theoretica Chimica Acta
Year:
2020
Language:
english
File:
PDF, 3.14 MB
Your tags:
english, 2020
2
Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation
Wang, Jian-Jie
,
Song, Yao-Dong
,
Wang, Qian-Ting
Journal:
Theoretica Chimica Acta
Year:
2020
Language:
english
File:
PDF, 2.40 MB
Your tags:
english, 2020
3
Relaxation of Kohn–Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en]2 Zn complexes
Lamine, Walid
,
Boughdiri, Salima
,
Christ, Lorraine
,
Merzoud, Lynda
,
Morell, Christophe
,
Chermette, Henry
Journal:
Theoretica Chimica Acta
Year:
2020
Language:
english
File:
PDF, 1.90 MB
Your tags:
english, 2020
4
Site-, enantio- and stereo-selectivities of the 1,3-dipolar cycloaddition reactions of oxanorbornadiene with C,N-disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study
Opoku, Ernest
,
Arhin, Grace
,
Pipim, George Baffour
,
Adams, Anita Houston
,
Tia, Richard
,
Adei, Evans
Journal:
Theoretica Chimica Acta
Year:
2020
Language:
english
File:
PDF, 1.89 MB
Your tags:
english, 2020
5
Atomic effective potentials for starting molecular electronic structure calculations
Laikov, Dimitri N.
,
Briling, Ksenia R.
Journal:
Theoretica Chimica Acta
Year:
2020
Language:
english
File:
PDF, 696 KB
Your tags:
english, 2020
6
A DFT study on the oxidation of cyclotrisilene by nitrous oxide: the σ- and π-bonds reactivity
Yildiz, Cem Burak
Journal:
Theoretica Chimica Acta
Year:
2020
Language:
english
File:
PDF, 3.44 MB
Your tags:
english, 2020
7
DFT performance in the IQA energy partition of small water clusters
Jiménez-Grávalos, Fernando
,
Casals-Sainz, José Luis
,
Francisco, Evelio
,
Rocha-Rinza, Tomás
,
Martín Pendás, Ángel
,
Guevara-Vela, José Manuel
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 3.14 MB
Your tags:
2020
8
Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation
Wang, Jian-Jie
,
Song, Yao-Dong
,
Wang, Qian-Ting
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 2.40 MB
Your tags:
2020
9
A comprehensive quantum chemical study on the mechanism and kinetics of atmospheric reactions of 3-chloro-2-methyl-1-propene with OH radical
Bhuvaneswari, R.
,
Senthilkumar, K.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.96 MB
Your tags:
2020
10
First-principles study of the reaction mechanism governing the SNAr of the dimethylamine on 2-methoxy-5-nitrothiophenes
Smaoui, Amal
,
Essalah, Khaled
,
Boubaker, Taoufik
,
Assfeld, Xavier
,
Picaud, Fabien
,
Tangour, Bahouedine
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 2.94 MB
Your tags:
2020
11
Relaxation of Kohn–Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en]2 Zn complexes
Lamine, Walid
,
Boughdiri, Salima
,
Christ, Lorraine
,
Merzoud, Lynda
,
Morell, Christophe
,
Chermette, Henry
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.90 MB
Your tags:
2020
12
Solid solution strengthening mechanism and interstitial diffusion behavior of rare earth element lanthanum in austenite using first-principles calculations
Fan, Dongyu
,
Liu, Chunning
,
Yin, Fang
,
Hou, Zhenguo
,
Yang, Jian
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 3.48 MB
Your tags:
2020
13
Hypervalent halogen hydrides HalHn (Hal = Cl, Br, I; n = 3, 5, 7): DFT and ab initio stability prediction
Sikalov, Alexander A.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 752 KB
Your tags:
2020
14
Protein polarization effects in the thermodynamic computation of vibrational Stark shifts
Richard, Alissa M.
,
Gascón, José A.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 2.55 MB
Your tags:
2020
15
Mechanism analysis of transient ligand-induced β-C–H arylation of α-methyl pentanone
Zhou, Caihua
,
Yang, Tao
,
Fan, Guang
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.00 MB
Your tags:
2020
16
Bonding and electronic structures in dinuclear (X)[(Ind)M2L2] complexes (M = Ni, Pd, L = CO, PEt3, X = Cl, Allyl, Ind = indenyl, Cp = cyclopentadienyl): analogy between four-electron donor ligands
Mecheri, Sabri
,
Zouchoune, Bachir
,
Zendaoui, Saber-Mustapha
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.76 MB
Your tags:
2020
17
Site-, enantio- and stereo-selectivities of the 1,3-dipolar cycloaddition reactions of oxanorbornadiene with C,N-disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study
Opoku, Ernest
,
Arhin, Grace
,
Pipim, George Baffour
,
Adams, Anita Houston
,
Tia, Richard
,
Adei, Evans
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 1.89 MB
Your tags:
2020
18
Atomic effective potentials for starting molecular electronic structure calculations
Laikov, Dimitri N.
,
Briling, Ksenia R.
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 696 KB
Your tags:
2020
19
A DFT study on the oxidation of cyclotrisilene by nitrous oxide: the σ- and π-bonds reactivity
Yildiz, Cem Burak
Journal:
Theoretica Chimica Acta
Year:
2020
File:
PDF, 3.44 MB
Your tags:
2020
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