Volume 31, Issue 3

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June 2020

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35 articles in this issue

Design of organic superacids based on triflic and perchloric acid by using DFT-B3LYP calculations
Hamid Saeidian
Original Research 12 December 2019 Pages: 851 - 859
The conformational search, the stability, fragment interaction and resistance to acidic attack of epoxyl-polyurethanes in different solvent media
Adebayo A. Adeniyi
Cecilia O. Akintayo
Jeanet Conradie
Original Research 14 December 2019 Pages: 861 - 875
A quest for stable 2,2,9,9-tetrahaloplumbacyclonona-3,5,7-trienylidenes at density functional theory
Maryam Koohi
Hajieh Bastami
Original Research 14 December 2019 Pages: 877 - 898
N-H…O, C-H… O hydrogen-bonded supramolecular frameworks in 4-fluoroanilinium and dicyclohexylaminium picrate salts
Saminathan Kolandaivelu
Jagan Rajamoni
Sivakumar Kandasamy
Original Research 17 December 2019 Pages: 899 - 908
The effect of chitosan adsorption on the stability characteristics of single- and double-walled boron-nitride nanotubes under compressive force using molecular dynamics simulations
Shahram Ajori
Amir Ameri
Reza Ansari
Original Research 20 December 2019 Pages: 909 - 915
Structural features and N-H…O and O-H…O hydrogen-bonded supramolecular frameworks in 2-methylanilinium hydrogen DL-malate hydrate, 4-methoxyanilinium and 4-methylanilinium hydrogen DL-malate salts
Jagan Rajamoni
Sivakumar Kandasamy
Original Research 20 December 2019 Pages: 917 - 925
Fighting cancer with microtubule-stabilizing agents: a computational investigation of the complex between β-tubulin and the microtubule-stabilizing, antitumor marine diterpenoid sarcodictyin A
Francesco Pietra
Original Research 20 December 2019 Pages: 927 - 935
Theoretical study on the M-H···π interactions between metal hydrides and inorganic benzene B₃X₃H₃(X = O, S, Se)
Pengtao Xie
Meiyan Sun
Xueying Zhang
Original Research 20 December 2019 Pages: 937 - 946
QSAR models for analgesic activity prediction of terpenes and their derivatives
Mariia Nesterkina
Luidmyla Ognichenko
Victor Kuz’min
Original Research 23 December 2019 Pages: 947 - 954
Phase transition in non-centrosymmetric 2-methyl-5-nitroanilinium dihydrogen phosphate: structural, spectroscopic and optical studies
Volodymyr Medviediev
Jan Baran
Marek Daszkiewicz
Original Research 24 December 2019 Pages: 955 - 964
Kamonolol acetate from Ferula pseudalliacea as AChE inhibitor: in vitro and in silico studies
Dara Dastan
Samane Validi
Ahmad Ebadi
Original Research 03 January 2020 Pages: 965 - 973
An integrated quantum chemical and experimental approach for exploring the structures and properties of insensitive munitions interacting with ions in bulk water
Harley R. McAlexander
Stephen A. Giles
Manoj K. Shukla
Original Research 03 January 2020 Pages: 975 - 982
Design, synthesis, evaluation, and molecular dynamic simulation of triclosan mimic diphenyl ether derivatives as antitubercular and antibacterial agents
Amol B. Khade
Helena I. M. Boshoff
G. Gautham Shenoy
Original Research 06 January 2020 Pages: 983 - 998
4-Oxobenzo[d]1,2,3-triazin-pyridinium-phenylacetamide derivatives as new anti-Alzheimer agents: design, synthesis, in vitro evaluation, molecular modeling, and molecular dynamic study
Fahimeh Hosseini
Maryam Mohammadi-Khanaposhtani
Mohammad Mahdavi
Original Research 06 January 2020 Pages: 999 - 1012
Intermolecular interactions and charge density distribution of endocrine-disrupting molecules (xenoestrogens) with ERα: QM/MM perspective
Kalaiarasi Chinnasamy
Kumaradhas Poomani
Original Research 07 January 2020 Pages: 1013 - 1028
Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation
Ammasi Arunkumar
Shajahan Shanavas
Ponnusamy Munusamy Anbarasan
Original Research 07 January 2020 Pages: 1029 - 1042
Exploration of nitroimidazoles as radiosensitizers: application of multilayered feature selection approach in QSAR modeling
Priyanka De
Dhananjay Bhattacharyya
Kunal Roy
Original Research 10 January 2020 Pages: 1043 - 1055
Investigation of manganese metal coordination in proteins: a comprehensive PDB analysis and quantum mechanical study
Udayalaxmi S.
Mohan Rao Gangula
Ettaiah P.
Original Research 14 January 2020 Pages: 1057 - 1064
The structure elucidation of the isomeric mixture of 3-[L-threo-2,3,4-tri -hydroxy-1-(phenyl-hydrazono)butyl] quinoxalin-2(1H)-one in dimethyl sulfoxide solution revisited: experimental and theoretical study
Mohamed A. El-Atawy
Abdelrahman H. Hegazi
Adel Amer
Original Research 16 January 2020 Pages: 1065 - 1072
A computational study on the potential application of zigzag carbon nanotubes in Mg-ion batteries
Saeed Amir Aslanzadeh
Original Research 16 January 2020 Pages: 1073 - 1078
Study on relationships between detonation characteristics and molecular structure parameters of hydrocarbon fuels
Yongxu Wang
Yi Liu
Lifeng Xie
Original Research 20 January 2020 Pages: 1079 - 1087
Theoretical assessment of antioxidant property of polyproponoid and its derivatives
K. Anbazhakan
K. Sadasivam
Lorena Gerli
Original Research 20 January 2020 Pages: 1089 - 1094
An interesting theoretical insight into CO₂ capture of phosphonium-based ionic liquids with aprotic heterocyclic anions
Hossein Azizi-Toupkanloo
Mahbobehsadat Sedighy
Original Research 21 January 2020 Pages: 1095 - 1111
Double occupancy of large cavity of diethylamin+methane sH hydrate at low pressures
Denis D. Chashchin
Andrey Y. Manakov
Alexander S. Yunoshev
Original Research 21 January 2020 Pages: 1113 - 1118
Hückel theory and distinguishing between isospectral molecules: 1,4-divinylbenzene and 2-phenylbutadiene, and tetramethylenemethane and cyclobutadiene + carbon
Joshua A. M. Lucker
Joel F. Liebman
Original Research 22 January 2020 Pages: 1119 - 1124
Density functional theory study on two D-π-A-type organic dyes containing different anchoring groups for dye-sensitized solar cells
Shaaban A. Elroby
Abdesslem Jedidi
Original Research 27 January 2020 Pages: 1125 - 1135
Quantum-chemical calculations on graphitic carbon nitride (g-C₃N₄) single-layer nanostructures: polymeric slab vs. quantum dot
Mohammad Ghashghaee
Zahra Azizi
Mehdi Ghambarian
Original Research 28 January 2020 Pages: 1137 - 1148
In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations
Rahman Abdizadeh
Farzin Hadizadeh
Tooba Abdizadeh
Original Research 03 January 2020 Pages: 1149 - 1182
Author Correction to: In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations
Rahman Abdizadeh
Farzin Hadizadeh
Tooba Abdizadeh
Author Correction 14 March 2020 Pages: 1183 - 1183
The substituent effect of π-electron delocalization in N-methylamino-nitropyridine derivatives: crystal structure and DFT calculations
Paulina Sołtysiak
Błażej Dziuk
Grzegorz Spaleniak
Original Research Open access 17 March 2020 Pages: 1185 - 1196
New crystal structures of fluorinated α-aminophosphonic acid analogues of phenylglycine
Weronika Wanat
Błażej Dziuk
Paweł Kafarski
Original Research 23 January 2020 Pages: 1197 - 1209
Correction to: New crystal structures of fluorinated α-aminophosphonic acid analogues of phenylglycine
Weronika Wanat
Błażej Dziuk
Paweł Kafarski
Author Correction 27 February 2020 Pages: 1211 - 1215
An unexpected and unusual V(5+)₁₀ cluster containing oxygen bridges as well as six bidentate acetylacetonates
Evrim Arslan
Roger A. Lalancette
Ivan Bernal
Original Research 19 March 2020 Pages: 1217 - 1222
Quantum chemical studies, vibrational analysis, molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules
Renyer A. Costa
Jonathas Nunes da Silva
Emmanoel V. Costa
Original Research 28 January 2020 Pages: 1223 - 1243
Author Correction to: Quantum chemical studies, vibrational analysis, molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules
Renyer A. Costa
Jonathas Nunes da Silva
Emmanoel V. Costa
Author Correction 28 March 2020 Pages: 1245 - 1245

Volume 31, Issue 3

Design of organic superacids based on triflic and perchloric acid by using DFT-B3LYP calculations

The conformational search, the stability, fragment interaction and resistance to acidic attack of epoxyl-polyurethanes in different solvent media

A quest for stable 2,2,9,9-tetrahaloplumbacyclonona-3,5,7-trienylidenes at density functional theory

N-H…O, C-H… O hydrogen-bonded supramolecular frameworks in 4-fluoroanilinium and dicyclohexylaminium picrate salts

The effect of chitosan adsorption on the stability characteristics of single- and double-walled boron-nitride nanotubes under compressive force using molecular dynamics simulations

Structural features and N-H…O and O-H…O hydrogen-bonded supramolecular frameworks in 2-methylanilinium hydrogen DL-malate hydrate, 4-methoxyanilinium and 4-methylanilinium hydrogen DL-malate salts

Fighting cancer with microtubule-stabilizing agents: a computational investigation of the complex between β-tubulin and the microtubule-stabilizing, antitumor marine diterpenoid sarcodictyin A

Theoretical study on the M-H···π interactions between metal hydrides and inorganic benzene B₃X₃H₃(X = O, S, Se)

QSAR models for analgesic activity prediction of terpenes and their derivatives

Phase transition in non-centrosymmetric 2-methyl-5-nitroanilinium dihydrogen phosphate: structural, spectroscopic and optical studies

Kamonolol acetate from Ferula pseudalliacea as AChE inhibitor: in vitro and in silico studies

An integrated quantum chemical and experimental approach for exploring the structures and properties of insensitive munitions interacting with ions in bulk water

Design, synthesis, evaluation, and molecular dynamic simulation of triclosan mimic diphenyl ether derivatives as antitubercular and antibacterial agents

4-Oxobenzo[d]1,2,3-triazin-pyridinium-phenylacetamide derivatives as new anti-Alzheimer agents: design, synthesis, in vitro evaluation, molecular modeling, and molecular dynamic study

Intermolecular interactions and charge density distribution of endocrine-disrupting molecules (xenoestrogens) with ERα: QM/MM perspective

Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation

Exploration of nitroimidazoles as radiosensitizers: application of multilayered feature selection approach in QSAR modeling

Investigation of manganese metal coordination in proteins: a comprehensive PDB analysis and quantum mechanical study

The structure elucidation of the isomeric mixture of 3-[L-threo-2,3,4-tri -hydroxy-1-(phenyl-hydrazono)butyl] quinoxalin-2(1H)-one in dimethyl sulfoxide solution revisited: experimental and theoretical study

A computational study on the potential application of zigzag carbon nanotubes in Mg-ion batteries

Study on relationships between detonation characteristics and molecular structure parameters of hydrocarbon fuels

Theoretical assessment of antioxidant property of polyproponoid and its derivatives

An interesting theoretical insight into CO₂ capture of phosphonium-based ionic liquids with aprotic heterocyclic anions

Double occupancy of large cavity of diethylamin+methane sH hydrate at low pressures

Hückel theory and distinguishing between isospectral molecules: 1,4-divinylbenzene and 2-phenylbutadiene, and tetramethylenemethane and cyclobutadiene + carbon

Density functional theory study on two D-π-A-type organic dyes containing different anchoring groups for dye-sensitized solar cells

Quantum-chemical calculations on graphitic carbon nitride (g-C₃N₄) single-layer nanostructures: polymeric slab vs. quantum dot

In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations

Author Correction to: In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations

The substituent effect of π-electron delocalization in N-methylamino-nitropyridine derivatives: crystal structure and DFT calculations

New crystal structures of fluorinated α-aminophosphonic acid analogues of phenylglycine

Correction to: New crystal structures of fluorinated α-aminophosphonic acid analogues of phenylglycine

An unexpected and unusual V(5+)₁₀ cluster containing oxygen bridges as well as six bidentate acetylacetonates

Quantum chemical studies, vibrational analysis, molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules

Author Correction to: Quantum chemical studies, vibrational analysis, molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules

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