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Volume 26; Issue 5
Main
Journal of Molecular Modeling
Volume 26; Issue 5
Journal of Molecular Modeling
Volume 26; Issue 5
1
Beryllium bonding: insights from the Ï- and Ï-hole analysis
Alikhani, M. Esmaïl
Journal:
Journal of Molecular Modeling
Year:
2020
Language:
english
File:
PDF, 737 KB
Your tags:
english, 2020
2
Ab initio and NBO studies of methyl internal rotation in 1-methyl-2(1H)-quinolinone: effect of aromatic substitution to 1-methyl-2(1H)-pyridone
Sinha, Rajeev K.
Journal:
Journal of Molecular Modeling
Year:
2020
Language:
english
File:
PDF, 588 KB
Your tags:
english, 2020
3
Theoretical study on the activation of C-H bond in ethane by PdX+ (X = F, Cl, Br, H, and CH3) in the gas phase
Nie, Yu-Xiu
,
Zhang, Xiao-Xia
,
Yuan, Yong-Ning
,
Lu, Feng
,
Geng, Zhi-Yuan
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.36 MB
Your tags:
2020
4
All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties
Ferreira, I. B.
,
Campos, C. T.
,
Jorge, F. E.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 321 KB
Your tags:
2020
5
The topology impact on hydrogen storage capacity of Sc-decorated ever-increasing porous graphene
Yasareh, Fatemeh
,
Kazempour, Ali
,
Behjatmanesh-Ardakani, Reza
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 677 KB
Your tags:
2020
6
A theoretical evaluation on free radical scavenging activity of 3-styrylchromone derivatives: the DFT study
Ãakmak, Emre
,
Ãzbakır IÅın, Dilara
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 747 KB
Your tags:
2020
7
Modeling through space magnetic shielding over the tetrafluoroborate (BF4â) and tetrachloroborate (BCl4â) anions
Iyyappa Rajan, P.
,
Mahalakshmi, S.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 696 KB
Your tags:
2020
8
In silico design of peptides as potential ligands to resistin
Chi, L. América
,
Vargas, M. Cristina
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.88 MB
Your tags:
2020
9
A density functional theory exploration on the Zn catalyst for acetylene hydration
Li, Junqing
,
Zhao, Yu
,
Zhu, Mingyuan
,
Kang, Lihua
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 563 KB
Your tags:
2020
10
On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption
Bai, Shuming
,
Mansour, Ritam
,
StojanoviÄ, Ljiljana
,
Toldo, Josene M.
,
Barbatti, Mario
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 659 KB
Your tags:
2020
11
Atomistic investigation on effect of Ca doping ratio on mechanical behaviors of nanocrystalline Mg-Ca alloys
Gao, Feng
,
Yang, Qi
,
Du, Jiguang
,
Jiang, Gang
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 754 KB
Your tags:
2020
12
Effects of counterions and solvents on the geometrical and vibrational features of dinucleoside-monophosphate (dNMP): case of 3',5'-dideoxycytidine-monophosphate (dDCMP)
Minguirbara, Alain
,
Vamhindi, Berthelot Saïd Duvalier Ramlina
,
Koyambo-Konzapa, Stève Jonathan
,
Nsangou, Mama
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 987 KB
Your tags:
2020
13
Prediction of explosive properties of newly synthesized amino nitroguanidine-based energetic complexes via density functional theory
Roohzadeh, Rouhallah
,
Mahdavi, Mohammad
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 931 KB
Your tags:
2020
14
Implementation of magnetic field force in molecular dynamics algorithm: NAMD source code version 2.12
Khajeh, Kosar
,
Aminfar, Habib
,
Masuda, Yoshihiro
,
Mohammadpourfard, Mousa
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 923 KB
Your tags:
2020
15
Density functional prediction of non cubic isomers of cubane and nitrated cubanes
Owens, Frank J.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 669 KB
Your tags:
2020
16
Substituent control of photophysical properties for excited-state intramolecular proton transfer (ESIPT) of o-LHBDI derivatives: a TD-DFT investigation
Ni, Mei
,
Su, Shenyang
,
Fang, Hua
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 786 KB
Your tags:
2020
17
Purine tautomeric preferences and bond-length alternation in relation with protonation-deprotonation and alkali metal cationization
RaczyÅska, Ewa D.
,
Gal, Jean-François
,
Maria, Pierre-Charles
,
KamiÅska, Beata
,
Igielska, MaÅgorzata
,
Kurpiewski, Julian
,
Juras, Weronika
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.83 MB
Your tags:
2020
18
Glyphosate adsorption on C60 fullerene in aqueous medium for water reservoir depollution
Lima, J. D. M.
,
Gomes, D. S.
,
Frazão, N. F.
,
Soares, D. J. B.
,
Sarmento, R. G.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.04 MB
Your tags:
2020
19
Theoretical investigation on bond and spectrum of cyclo[18] carbon (C18) with sp-hybridized
Xu, Shuhong
,
Liu, Fan
,
Xu, Jingkun
,
Cui, Yiping
,
Wang, Chunlei
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 467 KB
Your tags:
2020
20
Correction to: Characterization of the inhibition mechanism of a tissue factor inhibiting single-chain variable fragment: a combined computational approach
Vermeulen, Jan-G
,
Burt, Felicity
,
van Heerden, Esta
,
du Preez, Louis Lategan
,
Meiring, Muriel
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 179 KB
Your tags:
2020
21
Assessment of SAPT(DFT) with meta-GGA functionals
Hapka, MichaÅ
,
Modrzejewski, Marcin
,
ChaÅasiÅski, Grzegorz
,
SzczÄÅniak, MaÅgorzata M.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 788 KB
Your tags:
2020
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