Computational Studies of Selective N-Methylation in Nicotinamide: Epigenetic Reprogramming in Cancer
Publication date: Available online 22 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Masthan Thamim, Krishnan Thirumoorthy (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 23, 2020 Category: Chemistry Source Type: research

Pseudospectral solutions of the Fokker-Planck equation for Pearson diffusion that yields a Kappa distribution; the associated SUSY Schrödinger equation
Publication date: Available online 22 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Hrishikesh Patel, Bernie D. Shizgal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 22, 2020 Category: Chemistry Source Type: research

Theoretical kinetic analysis and molecular dynamic simulations for exploring the dissociation pathways of CF3OH
Publication date: Available online 20 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Nitin R. Gulvi, Parimal J. Maliekal, Mitesh G. Mapari, Purav M. Badani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 21, 2020 Category: Chemistry Source Type: research

Theoretical study of the adsorption of gas molecules on Mg-embedded boron carbide (C3B) nanosheets: Implications for gas sensors
Publication date: Available online 20 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Kangping Zhao, Yannan Zhang, Yuting Ma, Guoli Li, Chun-Ming Yu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 21, 2020 Category: Chemistry Source Type: research

Ab initio investigation of the ground and lowest excited states of the YAl molecule
Publication date: Available online 21 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Tarek Harb, Saleh Abdul-Al (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 21, 2020 Category: Chemistry Source Type: research

Acidity enhancement of sulfonic acid derivatives by hydrogen bond networks
Publication date: Available online 20 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Younes Valadbeigi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 20, 2020 Category: Chemistry Source Type: research

The Role of Carboxylic Acid Impurity in the Mechanism of the Formation of Aldimines in Aprotic Solvents
Publication date: Available online 15 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Virginia C. Rufino, Josefredo R. Pliego (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 15, 2020 Category: Chemistry Source Type: research

Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the γ-Fe2O3 (001) surface
Publication date: Available online 13 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Chaoyue Xie, Yunlan Sun, Baozhong Zhu, Minggao Xu, Hailong Yu, Enhai Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 13, 2020 Category: Chemistry Source Type: research

Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl)imino)methyl)phenol
Publication date: Available online 10 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Nathanael Damilare Ojo, Rui Werner Krause, Nelson Okpako Obi-Egbedi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 11, 2020 Category: Chemistry Source Type: research

Effect of π-linker extension on property of fluorene-based hole-transporting materials for perovskite solar cells
Publication date: Available online 9 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Yu Zhou, Zemin Zhang, Jianyu Cui (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 10, 2020 Category: Chemistry Source Type: research

Quantum chemical calculation of intrinsic reaction coordinates from trans to cis structure of fluvoxamine
Publication date: Available online 10 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Kei Odai, Tohru Sugimoto, Etsuro Ito (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 10, 2020 Category: Chemistry Source Type: research

Hirshfeld Surface, Charge Density and Site Selectivity Studies of 1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-acetone
Publication date: Available online 8 October 2020Source: Computational and Theoretical ChemistryAuthor(s): C. Anzline, S. Israel, K. Sujatha, R.A.J.R. Sheeba (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 9, 2020 Category: Chemistry Source Type: research

The adsorption of Bromochlorodifluoromethane on Pristine, Al, Ga, P, and As-doped Boron Nitride Nanotubes: A Study Involving PBC-DFT, NBO Analysis, and QTAIM
Publication date: Available online 6 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Mohsen Doust Mohammadi, Hewa Y. Abdullah (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 8, 2020 Category: Chemistry Source Type: research

Comparative analysis of radial expectation values in lanthanide compounds
Publication date: Available online 7 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Dimitar N. Petrov, B.M. Angelov (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 8, 2020 Category: Chemistry Source Type: research

Theoretical study of the mechanism of palladium-catalyzed hydroaminocarbonylation of styrene with ammonium chloride
Publication date: Available online 30 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Wen-Mei Wei, Feng-Qi Dong, Ren-Hui Zheng, Yan-Ying Liu, Ting-Ting Zhao, Wei-Jun Fang, Yi-De Qin (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 1, 2020 Category: Chemistry Source Type: research

First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface
Publication date: Available online 1 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Sidra Khan, Muhammad Yar, Naveen Kosar, Khurshid Ayub, Muhammad Arshad, Nauman Zahid, Tariq Mahmood (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 1, 2020 Category: Chemistry Source Type: research

Efficient Tuning of Triphenylamine-Based Donor Materials for High-Efficiency Organic Solar Cells
Publication date: Available online 1 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Sabir Ali Siddique, Muhammad Bilal Ahmed Siddique, Riaz Hussain, Xin Liu, Muhammad Yasir Mehboob, Zobia Irshad, Muhammad Adnan (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 1, 2020 Category: Chemistry Source Type: research

Adsorption Studies on Small toxic Gases Using Silicane Nanosheet as a Chemi-Resistive Sensor – DFT method
Publication date: Available online 1 October 2020Source: Computational and Theoretical ChemistryAuthor(s): V. Kannan (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 1, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 15 November 2020Source: Computational and Theoretical Chemistry, Volume 1190Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 30, 2020 Category: Chemistry Source Type: research

DFT Calculations: Bridged-Azo Working with Visible Light
Publication date: Available online 25 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Juan Pang, Chang Gao, Li Shu, Xiaohong Hu, Ming Li (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 25, 2020 Category: Chemistry Source Type: research

Solvent Effects on the Structures of the Neutral Ammonia Clusters
Publication date: Available online 25 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Alhadji Malloum, Jeanet Conradie (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 25, 2020 Category: Chemistry Source Type: research

The reaction of N2O with the Criegee intermediate: A theoretical study
Publication date: 1 December 2020Source: Computational and Theoretical Chemistry, Volume 1191Author(s): Subhasish Mallick, Pradeep Kumar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 24, 2020 Category: Chemistry Source Type: research

A comparative multi-state multi-dimensional quantum-classical dynamics on compact polycyclic aromatic hydrocarbons (CPAHs) by parallel TDDVR method
Publication date: Available online 19 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Subhankar Sardar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 19, 2020 Category: Chemistry Source Type: research

Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach
Publication date: Available online 19 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Manoj Kumar Chaudhary, Anubha Srivastava, Keshav Kumar Singh, Poonam Tandon, Bhawani Datt Joshi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 19, 2020 Category: Chemistry Source Type: research

Homooligopeptides. Variations of the calculated absolute free energies Gn/n in function of the number n of amino acids
Publication date: 1 December 2020Source: Computational and Theoretical Chemistry, Volume 1191Author(s): Gérard Audran, Jean-Patrick Joly, Sylvain R.A. Marque, Maurice Santelli (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 19, 2020 Category: Chemistry Source Type: research

State-to-state dynamics of S+(2D) + H2(X1Σg+)(v, j) collision reaction based on the H2S+ (X 2A′′)potential energy surface
Publication date: 1 December 2020Source: Computational and Theoretical Chemistry, Volume 1191Author(s): Da-Guang Yue, Juan Zhao, Lu-Lu Zhang, Yu-Zhi Song, Qing-Tian Meng (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 18, 2020 Category: Chemistry Source Type: research

Insights on Unimolecular and Bimolecular Reactivity Patterns of Pyridyl, Pyridyl-N-oxide, and Pyridinyl Radicals Through Spin Density
Publication date: Available online 17 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Chitranjan Sah, Mayank Saraswat, Lilit Jacob, Sugumar Venkataramani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 18, 2020 Category: Chemistry Source Type: research

Mechanism in Palladium-Catalyzed Dearomative Allylic Reactions of Benzyl Phosphates with Allyl Borates: Insights from DFT Calculations
Publication date: Available online 16 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Menghang Ling, Jingwang Yuan, Zhijun Song, Jian Gao, Mengna Cao, Hujun Xie (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 16, 2020 Category: Chemistry Source Type: research

Application of Hammett equation to hydrogen bond interactions of benzoic acid in chloroform/water system and explanation for non-linear Hammett relation to partition coefficients for the same system
Publication date: 15 November 2020Source: Computational and Theoretical Chemistry, Volume 1190Author(s): Sanjeev Rachuru, Adam A. Skelton, Jagannadham Vandanapu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 16, 2020 Category: Chemistry Source Type: research

A theoretical study on dimerization and dissociation of acetic acid in ethanol solvent
Publication date: Available online 14 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Ye Zhang, Guoqing Chen, Jiao Gu, Chaoqun Ma, Lei Li, Chun Zhu, Hui Gao, Chengwei Wang, Yunpeng Shang, Zichen Yang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 16, 2020 Category: Chemistry Source Type: research

The reaction of N2O with the Criegee intermediate : A theoretical study
Publication date: Available online 15 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Subhasish Mallick, Pradeep Kumar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 16, 2020 Category: Chemistry Source Type: research

Wrapping and unwrapping an indicaxanthin molecule: a computational approach
Publication date: Available online 15 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Antonio Grassi, Giuseppe M. Lombardo, Francesco Punzo (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 16, 2020 Category: Chemistry Source Type: research

Atop adsorption of oxygen on small sized gold clusters: Analysis of size and site reactivity from restructuring perspective
Publication date: Available online 12 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Jyoti Yadav, Sangeeta Saini (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 12, 2020 Category: Chemistry Source Type: research

The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: a DFT/TD-DFT study
Publication date: Available online 12 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Abdulilah Dawoud Bani-Yaseen (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 12, 2020 Category: Chemistry Source Type: research

Theoretical Study of Perfluorodecyltrimethoxysilane and Polyethylene Glycol Adsorption/Dissociation Reactions on Dry and Hydrated Al2O3(0001) Surface
Publication date: Available online 11 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Min Ruan, Junjie Xu, Lilin Lu, Yue Chen, Xiaohua Zuo, Baoshan Wang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 11, 2020 Category: Chemistry Source Type: research

Structural and energetic properties of P3HT and PCBM layers on the Ag(1 1 1) surface
Publication date: 15 November 2020Source: Computational and Theoretical Chemistry, Volume 1190Author(s): Ch. Trapalis, E. Lidorikis, D.G. Papageorgiou (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 11, 2020 Category: Chemistry Source Type: research

Computational studies of acidities of some hydroxycoumarins
Publication date: 15 November 2020Source: Computational and Theoretical Chemistry, Volume 1190Author(s): Ali Ghiami-Shomami, Mona Ashtari-Delivand, Bahram Ghalami-Choobar, Ivo Leito (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 10, 2020 Category: Chemistry Source Type: research

Reaction mechanisms and topological analyses for the CH activation of ethylene by uranium atom using density functional theory
Publication date: 15 November 2020Source: Computational and Theoretical Chemistry, Volume 1190Author(s): Ling Shi, Peng Li, Ming-gang Guo, Tao Gao (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 10, 2020 Category: Chemistry Source Type: research

State-to-state dynamics of S+(2D)+ H2(X 1Σg+)(v, j) collision reaction based on the H2S+ (X 2A′′)potential energy surface
Publication date: Available online 4 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Da-Guang Yue, Juan Zhao, Lu-Lu Zhang, Yu-Zhi Song, Qing-Tian Meng (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 5, 2020 Category: Chemistry Source Type: research

Reaction mechanisms and topological analyses for the C-H activation of ethylene by uranium atom using density functional theory
Publication date: Available online 4 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Ling Shi, Peng Li, Ming-gang Guo, Tao Gao (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 5, 2020 Category: Chemistry Source Type: research

Applicationof hammett equation to hydrogen bond interactions of benzoic acid in chloroform/water system and explanation for non-linear hammett relation to partition coefficients for the same system
Publication date: Available online 4 September 2020Source: Computational and Theoretical ChemistryAuthor(s): R. Sanjeev, Adam A. Skelton, V. Jagannadham (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 5, 2020 Category: Chemistry Source Type: research

A DFT study of the selective adsorption of XO2 (X = C, S or N) on Ta-doped graphene
Publication date: 15 November 2020Source: Computational and Theoretical Chemistry, Volume 1190Author(s): Na Wang, Shulin Yang, Zhigao Lan, Huoxi Xu, Zhao Wang, Yongming Hu, Haoshuang Gu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 5, 2020 Category: Chemistry Source Type: research

Ground and excited state geometrical and optical properties of Aun (n = 2–13) nanoclusters: A first-principles study
Publication date: 15 November 2020Source: Computational and Theoretical Chemistry, Volume 1190Author(s): Shaosheng Xu, Yaogang Zhang, Yong Wei, Guangjun Tian (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 5, 2020 Category: Chemistry Source Type: research

Bilayer MSe2 and MS2 (M = Mo, W) as a novel drug delivery system for β-lapachone anticancer drug: Quantum chemical study
Publication date: 15 November 2020Source: Computational and Theoretical Chemistry, Volume 1190Author(s): Mohammed H. Mohammed, Falah H. Hanoon (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 4, 2020 Category: Chemistry Source Type: research

Probing the vibrational dynamics of amide bands of N-methylformamide, N, N-dimethylacetamide, and N-methylacetamide in water
Publication date: 15 November 2020Source: Computational and Theoretical Chemistry, Volume 1190Author(s): Sohag Biswas, Bhabani S. Mallik (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 4, 2020 Category: Chemistry Source Type: research

Theoretical investigation on the mechanism of rhodium-catalyzed C-H dienylation of acetanilide with aryl allene
Publication date: Available online 1 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Xiaoying Ma, Zhangyu Yu, Tao Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 2, 2020 Category: Chemistry Source Type: research

Computational study of Metal Ions Adsorption on Pristine and Heteroatom Doped Peritetracene
Publication date: Available online 2 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Sangavi Shanmugam, Santhanamoorthi Nachimuthu, Vijayakumar Subramaniam (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 2, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: 1 November 2020Source: Computational and Theoretical Chemistry, Volume 1189Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 2, 2020 Category: Chemistry Source Type: research

A computational study of TyrGly hydration
Publication date: Available online 25 August 2020Source: Computational and Theoretical ChemistryAuthor(s): Rabia Hameed, Tanja van Mourik (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - August 27, 2020 Category: Chemistry Source Type: research

Calculation of the Rate Constants for Hydrogen Abstraction Reactions by Hydroperoxyl Radical from Methanol, and the Investigation of stability of CH3OH.HO2 complex
Publication date: Available online 25 August 2020Source: Computational and Theoretical ChemistryAuthor(s): Ahmad Seif, Luis R. Domingo, Temer S Ahmadi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - August 27, 2020 Category: Chemistry Source Type: research