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A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer Ibrahim H. EissaReda G.YousefAhmed M. Metwaly Research 04 December 2023 Article: 1
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Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy Marco Mendolicchio Research Open access 29 November 2023 Article: 133
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway Ekaterina P. KozhanovaYakov D. SamuilovAlexander Y. Samuilov Research 25 November 2023 Article: 132
QTAIM based descriptors for the classification of acrylates David A. RincónAna J. EscorciaMartha C. Daza Research Open access 22 November 2023 Article: 131
Effect of Ge-doping on the adsorption of anions (F−, Cl−, Br−) onto the outer surface of boron nitride nanotube: a DFT study Marziyeh MohammadiFahimeh AlirezapourAzadeh Khanmohammadi Research 15 November 2023 Article: 130
Diastereoselective green synthesis of pyrrolo[1,2-a]quinolines via [3+2] cycloaddition reaction: insights from molecular electron density theory Haydar Mohammad-SalimAsmita MondalNivedita Acharjee Research 15 November 2023 Article: 129
The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach Mohamed J. SaadhManal A. AbboodAli Majdi Research 14 November 2023 Article: 128
The lowest singlet states of hexatriene revisited Riccardo GuareschiCelestino Angeli Research Open access 13 November 2023 Article: 127
Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies Sumit KumarSumit Kumar Panja Research 13 November 2023 Article: 126
On the study of dye-sensitized solar cells with high light harvesting efficiency and correlation of its chemical reactivity parameters with overall performance Harkishan DuaSavaş KayaUtpal Sarkar Research 10 November 2023 Article: 125
Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges Saulo A. VázquezEmilio Martínez-NúñezThomas J. Preston Research 09 November 2023 Article: 124
A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion Kevin IsslerRoland MitricJens Petersen Research Open access 08 November 2023 Article: 123
Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study Usha MandalShashanka Shekhar SamantaAjay Misra Research 08 November 2023 Article: 122
N- and C-diallyl monomers of new structural types in radical polymerization: theoretical study on the mechanism of reaction Marina GorbunovaSergey ShurovVladimir Strelnikov Research 04 November 2023 Article: 121
QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)] Noorhan Ali HamzaMuhsen Abood Muhsen Al-Ibadi Research 30 October 2023 Article: 120
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency Mark A. VincentPaul L. A. Popelier Research Open access 26 October 2023 Article: 119
On the decomposition mechanism of propanal: rate constants evaluation and kinetic simulations Andrea Della LiberaMaristella Di TeodoroCarlo Cavallotti Research Open access 26 October 2023 Article: 118
A theoretical study for spin-dependent hydrogen abstraction by non-heme FeIVO complexes based on DFT potential energy surfaces Sumin ParkBinh Khanh MaiYongho Kim Research 24 October 2023 Article: 117
Binding patterns of derivatives of fisetin and chrysin to the enzyme complex cyclin-dependent kinase 6/cyclin D Srutishree SarmaNand Kishor GourRamesh Chandra Deka Research 19 October 2023 Article: 116
Thermodynamic investigation on ion structure and conductivity of LiF–NdF3 molten salt ZanHui FuChunFa LiaoLiangHua Que Research 18 October 2023 Article: 115
Experimental spectroscopic and molecular docking investigations of the anticancer drugs aprepitant and capecitabine P. Venkata Ramana Research 14 October 2023 Article: 114
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters Zhi LiJia-cong LiZhen Zhao Research 14 October 2023 Article: 113
Adsorption studies of air pollutants on α-SbP with density functional theory Dong LiXiaolei LiYanke Wen Correspondence 10 October 2023 Article: 112
DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine Nabila BenabilaHafida MerouaniHenry Chermette Research 09 October 2023 Article: 111
Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: the example of p-coumaric acid Michele GuerriniJannis KrumlandCaterina Cocchi Research Open access 06 October 2023 Article: 110
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight Zhengyi ZhangHua Fang Research 04 October 2023 Article: 109
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach Francesco MontorsiDaniel ArandaFrancesco Segatta Research Open access 03 October 2023 Article: 108
A computational study of two promising tweezers Mohammad SayaheenNicolás OteroAngeles Peña-Gallego Research Open access 01 October 2023 Article: 107
Something for nothing: improved solvation free energy prediction with \({\Delta }\)-learning Fanwang MengHanwen ZhangPaul W. Ayers Research 01 October 2023 Article: 106
Investigating the helium purification performance of Si-RHO zeolite membrane at the atomistic scale Fatemeh GhasemiSiamak PakdelHamid Erfan-Niya Research 01 October 2023 Article: 105
Finishing (off) the Klopman–Salem model: the importance of density polarization energy Frédéric GuéganYanis Abid-CharefChristophe Morell Correspondence 29 September 2023 Article: 104
Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells Lei ChengQing LiGuang-Yan Sun Research 28 September 2023 Article: 103
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches Abdelghani AddaRatiba Hadjadj AoulAbdelghani Mohamed Krallafa Research 27 September 2023 Article: 102
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation Marta E. AlbertoMario PrejanòNino Russo Research 26 September 2023 Article: 101
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4 Yaru WangHolger KruseMalgorzata Biczysko Research 25 September 2023 Article: 100
Microkinetic modelling in computational homogeneous catalysis and beyond Giuseppe SciortinoFeliu Maseras Research 24 September 2023 Article: 99
N-methyl acetamide asymmetric vibrational activation José Mauricio GonzalezGonzalo GutierrezGermán Miño-Galaz Research 19 September 2023 Article: 98
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase Meera CheviriSenthilkumar Lakshmipathi Research 17 September 2023 Article: 97
Excited-state intramolecular proton transfer in 10-hydroxybenzoquinoline, 1-hydroxyanthraquinone, methyl salicylate and 4-methyl-2,6-diformyl phenol: a QM/MM–MD study Md Al Mamunur RashidThamina ActerNizam Uddin Research 16 September 2023 Article: 96
Game of basis sets pinpointing charge transfer states: example for LiH Thierry LeiningerFlorent Xavier Gadéa Research 16 September 2023 Article: 95
Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations Debolina PaulPratap ManeBrahmananda Chakraborty Research 15 September 2023 Article: 94
Reactivity of alloxydim herbicide: force and reaction electronic flux profiles Juan J. VillaverdePilar Sandín-EspañaAl Mokhtar Lamsabhi Research Open access 15 September 2023 Article: 93
Perturbed reactivity descriptors in the two parabolas model of fractional electron number Maurizio A. Pantoja-HernándezMarco Franco-PérezJosé L. Gázquez Research 13 September 2023 Article: 92
On the aromaticity of substituted benzene Shanti Gopal PatraHimangshu MondalPratim Kumar Chattaraj Research 13 September 2023 Article: 91
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states Bharti KapilShivalika SharmaRam Kuntal Hazra Research 08 September 2023 Article: 90
Theoretical study of intermolecular interaction energy for \(\textrm{F}_{2}\cdots \textrm{F}_{2}\) complex Alessandra F. AlbernazPatricia R. P. BarretoEberth Correa Research 29 August 2023 Article: 89
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G Norma Flores-HolguínJuan FrauDaniel Glossman-Mitnik Research 21 August 2023 Article: 88
Electron density analysis on the alpha acidity of nitriles José Luis LópezFilipe TeixeiraRicardo A. Mosquera Research Open access 18 August 2023 Article: 87
