text:
, domains, nanodroplets), modelling a liquid phase or interfacial layers, and solid nanoparticles of almost real sizes (> 40 units, > 2 nm) may be considered as more appropriate models of real systems than the models with several molecules and small clusters (< 20 units, < 1 nm). This approach has been applied to a set of representatives of such various materials as activated carbon, porous and nanoparticulate silicas unmodified and modified interacting with nitrogen, methane, water, human serum albumin (HSA) binding doxorubicin molecules. This approach may give information useful upon the analysis of any complex system. (English) {$[$}ABSTRACT FROM AUTHOR{$]$}; Набірхарактеристик, розрахованийумежахметодівквантовоїхімії, можебутивіднесенийдолокальних, щозмінюютьсявідатомадоатомавскладнихсистемах. Простеусередненняпов'язанихзначеньдаєдоситьпоганіхарактеристикисистем, оскількирізніфракціїпевнихатомівможутьматирізнеоточенняі, отже, різніхарактеристики, якіневідповідаютьсередньому. Метоюцьогодослідженняєпошукбільшадекватногошляхутрансформаціїлокальниххарактеристик, наприклад, атомнихзарядів, унелокальнінаосновіфункційрозподілу. Функціїрозподілуатомнихзарядів(CDF) можнарозглядатиякпростийінструментдляаналізунеодноріднихскладнихсистем, оскількиспецифічністьрізнихфракційвідображаєтьсяуформіCDF. Вціломуточністьтаефективністьпідходузалежатьвідякостітадоцільностівикористовуванихмолекулярнихтакластернихмоделей, атакожвідквантово-хімічнихметодів(ab initio, DFT танапівемпіричних) тавикористанихбазиснихнаборів. Наносистемиздесяткамимолекул(кластери, домени, нанокрапельки), щомоделюютьрідкуфазуабоміжфазнийшар, ітвердінаночастинкимайжереальнихрозмірів(> 40 одиниць) можутьрозглядатисяякбільшвідповіднімоделіреальнихсистем, ніжмоделіздекількомамолекуламиіневеликимикластерами(< 10 одиниць). Цейпідхідбувзастосованийдопредставниківтакихрізноманітнихматеріалів, якактивованевугілля, пористітанепористінаночастинкикремнезему, немодифікованітамодифікованізадсорбованимимолекуламиазоту, метану, води, людськийсироватковийальбумінзмолекуламидоксорубіцину. Цейпідхідможенадатиінформацію, кориснуприаналізібудь-якихскладнихсистем. (Russian) {$[$}ABSTRACT FROM AUTHOR{$]$}; Copyright of Chemistry, Physics \& Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni is the property of National Academy of Sciences of Ukraine, Chuiko Institute of Surface Chemistry and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)},
	annote = {cite-code, cite-model},
	author = {Gun'ko, V. M.},
	booktitle = {Функціїрозподілузарядівдляхарактеризаціїскладнихсистем.},
	date = {2021/01//},
	date-added = {2021-04-18 13:43:51 -0400},
	date-modified = {2021-04-18 14:27:26 -0400},
	db = {Academic Search Complete},
	doi = {10.15407/hftp12.01.003},
	dp = {EBSCOhost},
	isbn = {20791704},
	journal = {Chemistry, Physics \& Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni},
	journal1 = {Chemistry, Physics \& Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni},
	keywords = {DISTRIBUTION (Probability theory); SMALL molecules; MOLECULAR clusters; ATOMIC charges; QUANTUM chemistry; CLUSTER algebras; IRON clusters; MESOPOROUS silica; atomic charges; DFT method; distribution functions; semiempirical method; атомнізаряди; напівемпіричніметоди; функціїрозподілу; DFT метод},
	l3 = {10.15407/hftp12.01.003},
	m3 = {Article},
	month = {01},
	number = {1},
	pages = {3--8},
	publisher = {National Academy of Sciences of Ukraine, Chuiko Institute of Surface Chemistry},
	title = {CHARGE DISTRIBUTION FUNCTIONS FOR CHARACTERIZATION OF COMPLEX SYSTEMS .},
	ty = {JOUR},
	url = {http://login.ezproxy.lib.vt.edu/login?url=http://search.ebscohost.com/login.aspx?direct=true&db=a9h&AN=149516953&scope=site},
	volume = {12},
	year = {2021},
	Bdsk-Url-1 = {http://login.ezproxy.lib.vt.edu/login?url=http://search.ebscohost.com/login.aspx?direct=true&db=a9h&AN=149516953&scope=site}}

@article{BARNES2021107688,
	abstract = {The MolSSI Driver Interface (MDI) Project provides a standardized API for fast, on-the-fly communication between computational molecular sciences codes. This greatly simplifies the process of implementing methods that require the cooperation of multiple software packages and enables developers to write a single implementation that works across many different codes. The API is sufficiently general to support a wide variety of techniques, including QM/MM, ab initio MD, machine learning, advanced sampling, and path integral MD, while also being straightforwardly extensible. Communication between codes is handled by the MDI Library, which enables tight coupling between executables using either the MPI or TCP/IP methods.
Program summary
Program title: The MDI Library CPC Library link to program files: https://doi.org/10.17632/8zppf699hm.1 Developer's repository link: https://github.com/MolSSI-MDI/MDI_Library Licensing provisions: BSD 3-clause Programming language: C, Python, and Fortran95 Nature of problem: Enabling direct communication of commands and data between independently compiled computational molecular sciences codes with minimal latency and in a manner consistent with the requirements of the MDI Project. Solution method: Inter-code communication via the MPI and TCP/IP communication protocols is implemented within the context of a library, with all choices regarding the communication protocol being made by the end-user at runtime. Messages are validated based on expected data type and length, and self-consistent unit conversions are provided. The library builds via CMake, with support for the Unix, Linux, MacOS, and Windows operating systems and for codes using the C, C++, Python, and Fortran languages. Additional comments including restrictions and unusual features: The MDI Library does not itself perform any scientific calculations, but instead facilitates communication between other codes. The MDI Library is a component of the larger MDI Project, which is described in more detail throughout this paper.},
	annote = {no-access},
	author = {Taylor A. Barnes and Eliseo Marin-Rimoldi and Samuel Ellis and T. Daniel Crawford},
	date-added = {2021-04-18 13:37:23 -0400},
	date-modified = {2021-04-18 13:37:27 -0400},
	doi = {https://doi.org/10.1016/j.cpc.2020.107688},
	issn = {0010-4655},
	journal = {Computer Physics Communications},
	keywords = {Interoperability, QM/MM, Quantum chemistry, Molecular mechanics},
	pages = {107688},
	title = {The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes},
	url = {https://www.sciencedirect.com/science/article/pii/S0010465520303386},
	volume = {261},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0010465520303386},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.cpc.2020.107688}}

@article{Vassiliev:2021tz,
	abstract = {Five scaffolds (phenoxybenzene, benzofuran, azolobenzimidazole, oxoindole, and uracil), which are promising as sources of compounds with high RAGE inhibitory activity, were found in silico among ten structurally different classes of the synthesized substances using a multitarget neural network model of the dependence of the RAGE inhibitory activity on the affinity of the compounds to the target proteins of the RAGE---NF-κB signal pathway. The derivatives of these scaffolds are characterized by the predominantly post-receptor effect and manifest different target activity spectra to signal kinases of the RAGE---NF-κB chain. The revealed multitarget compounds were recommended for experimental investigation in order to determine their RAGE inhibitory activity. They can form a basis for the development of new promising drugs for the treatment of complications after diabetes mellitus and Alzheimer's disease.},
	annote = {cite-code},
	author = {Vassiliev, P. M. and Spasov, A. A. and Babkov, D. A. and Litvinov, R. A. and Kochetkov, A. N.},
	da = {2021/03/01},
	date-added = {2021-04-18 13:35:18 -0400},
	date-modified = {2021-04-18 13:35:56 -0400},
	doi = {10.1007/s11172-021-3125-3},
	id = {Vassiliev2021},
	isbn = {1573-9171},
	journal = {Russian Chemical Bulletin},
	number = {3},
	pages = {562--566},
	title = {Neural network modeling search for multitarget RAGE inhibitors with different target activity spectra},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s11172-021-3125-3},
	volume = {70},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s11172-021-3125-3}}

@article{ALVARADO2021108807,
	abstract = {The biosynthesis of R-phenylacetylcarbinol (R-PAC) by the acetohydroxy acid synthase, (AHAS) is addressed by molecular dynamics simulations (MD), hybrid quantum mechanics/molecular mechanics (QM/MM), and QM/MM free energy calculations. The results show the reaction starts with the nucleophilic attack of the C2α atom of the HEThDP intermediate on the Cβ atom of the carbonyl group of benzaldehyde substrate via the formation of a transition state (TS1) with the HEThDP intermediate under 4′-aminopyrimidium (APH+) form. The calculated activation free energy for this step is 17.4kcal mol−1 at 27 $\,^{\circ}$C. From this point, the reaction continues with the abstraction of Hβ atom of the HEThDP intermediate by the Oβ atom of benzaldehyde to form the intermediate I. The reaction is completed with the cleavage of the bond C2α-C2 to form the product R-PAC and to regenerate the ylide intermediate under the APH+ form, allowing in this way to reinitiate to the catalytic cycle once more. The calculated activation barrier for this last step is 15.9kcal mol−1 at 27 $\,^{\circ}$C.},
	annote = {no-access},
	author = {Omar Alvarado and Rafael Garc{\'\i}a-Meseguer and Jose Javier Ruiz-Pern{\'\i}a and I{\~n}aki Tu{\~n}on and Eduardo J. Delgado},
	date-added = {2021-04-18 13:34:11 -0400},
	date-modified = {2021-04-18 13:34:30 -0400},
	doi = {https://doi.org/10.1016/j.abb.2021.108807},
	issn = {0003-9861},
	journal = {Archives of Biochemistry and Biophysics},
	keywords = {R-PAC, AHAS, Mechanism, QM/MM simulations},
	pages = {108807},
	title = {Mechanistic study of the biosynthesis of R-phenylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations},
	url = {https://www.sciencedirect.com/science/article/pii/S0003986121000576},
	volume = {701},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0003986121000576},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.abb.2021.108807}}

@article{LI202169,
	abstract = {Nitroaromatic explosives are major pollutants produced during wars that cause serious environmental and health problems. The removal of a typical nitroaromatic explosive, 2,4,6-trinitrotoluene (TNT), from aqueous solution, was conducted using a new recyclable magnetic nano-adsorbent (Fe@SiO2NH2). This adsorbent was prepared by grafting amino groups onto Fe@SiO2 particles with a well-defined core-shell structure and demonstrated monodispersity in solution. The removal performance of the nano-adsorbent towards TNT was found to be 2.57 and 4.92 times higher than that towards two analogous explosives, 2,4-dinitrotoluene (2,4-DNT) and 2-nitrotoluene (2-NT), respectively, under neutral conditions. The difference in the removal performance among the three compounds was further compared in terms of the effects of different conditions (pH value, ionic strength, humic acid concentration, adsorbent modification degree and dosage, etc.) and the electrostatic potential distributions of the three compounds. The most significant elevation is owing to modification of amino on Fe@SiO2 which made a 20.7% increase in adsorption efficiency of TNT. The experimental data were well fit by the pseudo-second-order kinetic model and the Freundlich adsorption isotherm model, indicating multilayer adsorption on a heterogeneous surface. The experimental results and theoretical considerations show that the interactions between Fe@SiO2NH2 NPs and TNT correspond to dipole-dipole and hydrophobic interactions. These interactions should be considered in the design of an adsorbent. Furthermore, the adaptability to aqueous environment and excellent regeneration capacity of Fe@SiO2NH2 NPs makes these remediation materials promising for applications.},
	annote = {no-access},
	author = {Jing Li and Qingxiang Zhou and Miao Li and Yongli Liu and Qinan Song},
	date-added = {2021-04-18 13:31:26 -0400},
	date-modified = {2021-04-18 13:32:23 -0400},
	doi = {https://doi.org/10.1016/j.jes.2020.10.009},
	issn = {1001-0742},
	journal = {Journal of Environmental Sciences},
	keywords = {Nanosized zero-valent iron particles (NZVIs), 2,4,6-trinitrotoluene (TNT), Removal, Mechanism, Regeneration},
	pages = {69-79},
	title = {Monodisperse amino-modified nanosized zero-valent iron for selective and recyclable removal of TNT: Synthesis, characterization, and removal mechanism},
	url = {https://www.sciencedirect.com/science/article/pii/S1001074220304319},
	volume = {103},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1001074220304319},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jes.2020.10.009}}

@article{ASTANOV2021119177,
	abstract = {Aggregation process of riboflavin molecules in binary mixtures: water -- dioxane, water -- DMSO, and ethanol -- isobutanol, were investigated using spectroscopic methods and quantum-chemical calculation. It was shown that at a constant concentration of riboflavin and different ratios of binary mixtures, a deformation of the electronic absorption spectra with a hypochromic effect is observed. The observed changes are caused by the formation of a hydrogen bond and dipole--dipole interaction between riboflavin molecules, which is accompanied by a shift and resonance splitting of excited electronic levels.},
	annote = {no-access},
	author = {Salikh Kh. Astanov and Guzal K. Kasimova and Eldar N. Kurtaliev and Negmat N. Nizomov and Abduvakhid Jumabaev},
	date-added = {2021-04-18 13:30:21 -0400},
	date-modified = {2021-04-18 13:31:06 -0400},
	doi = {https://doi.org/10.1016/j.saa.2020.119177},
	issn = {1386-1425},
	journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
	keywords = {Aggregation, Hypochromic effect, Absorption, Raman scattering, Linear dichroism, Energetics of the electronic state},
	pages = {119177},
	title = {Electronic nature and structure of aggregates of riboflavin molecules},
	url = {https://www.sciencedirect.com/science/article/pii/S1386142520311562},
	volume = {248},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1386142520311562},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2020.119177}}

@article{D0CP05614F,
	abstract = {The ONIOM scheme M052X/[Def2TZVP+Def2TZVPD.ECP(I)]:AM1 is shown to represent halogen bond (XB) geometries nearly as well as DFT while being more than two orders of magnitude faster in systems containing >40 atoms. This finding is shown to hold for 40 XB donors{,} which cover most known backbones{,} and for a range of neutral and anionic Lewis bases. Complexation free energies can be accurately computed using these geometries and a single-point energy calculation at the DFT level. This approach circumvents the unfavorable scaling of computing time associated with modeling large systems involving halogen bonding.},
	annote = {cite-code},
	author = {Robidas, Rapha{\"e}l and Legault, Claude Y. and Huber, Stefan M.},
	date-added = {2021-04-18 13:29:59 -0400},
	date-modified = {2021-04-18 13:30:06 -0400},
	doi = {10.1039/D0CP05614F},
	issue = {4},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {3041-3049},
	publisher = {The Royal Society of Chemistry},
	title = {A low cost{,} high accuracy method for halogen bonding complexes},
	url = {http://dx.doi.org/10.1039/D0CP05614F},
	volume = {23},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0CP05614F}}

@article{ABDULHUSSEIN20212241,
	abstract = {The compound 1-Isoquinolinyl phenyl ketone (1IPK) was studied theoretically as a corrosion inhibitor by quantum mechanics calculations and docking models. Density functional theory (DFT) of B3LYP/6-311G (d,p) and parameterization model 3 (PM3) using the Gaussian-09 and CASTEP programs was also employed to discuss the inhibition ability. Molecular graphic laboratory (MGL) tools program and discovery studio visualizer (DSV) used to estimate the ability for inhibition Acidithiobacillus Ferrooxidans (AF) bacteria, which is responsible for the corrosion. The calculations of physical properties and quantum chemical parameters correlated to the inhibition efficiency and discussed at the equilibrium geometry. The results indicated that the 1-Isoquinolinyl Phenyl Ketone could be adsorbed on the mild steel surface firmly through the nitrogen atom on the isoquinoline rings and the carbonyl group. Besides, the moderate values of parameters describe the low-efficiency of inhibition in acidic and saline medium. Total electron density (TED) and electrostatic surface potential (ESP) Figures showed the active site that is involved in the inhibition processes. In addition, the adsorption types were studied by different parameters.},
	annote = {gui=chem3d},
	author = {Ennas {Abdul Hussein} and Dunya Y. Fanfoon and Raheem A.H. Al-Uqaily and Ali M. Salman and Mustafa M. Kadhim and Abbas W. Salman and Zaid M. Abbas},
	date-added = {2021-04-18 13:28:01 -0400},
	date-modified = {2021-04-18 13:29:01 -0400},
	doi = {https://doi.org/10.1016/j.matpr.2020.12.310},
	issn = {2214-7853},
	journal = {Materials Today: Proceedings},
	keywords = {, DFT, ESP, MEP, Corrosion, HOMO},
	note = {3rd International Conference on Materials Engineering & Science},
	pages = {2241-2246},
	title = {1-Isoquinolinyl phenyl ketone as a corrosion inhibitor: A theoretical study},
	url = {https://www.sciencedirect.com/science/article/pii/S2214785320400264},
	volume = {42},
	year = {2021},
	Bdsk-File-1 = {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},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S2214785320400264},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.matpr.2020.12.310}}

@article{chemistry3010010,
	abstract = {We present a holistic crystallographic study of the antiviral ganciclovir, including insights into its solid-state behavior, which could prove useful during drug development, making the process more sustainable. A newly developed methodology was used incorporating a combination of statistical and thermodynamic approaches, which can be applied to various crystalline materials. We demonstrate how the chemical environment and orientation of a functional group can affect its accessibility for participation in hydrogen bonding. The difference in the nature and strength of intermolecular contacts between the two anhydrous forms, exposed through full interaction maps and Hirshfeld surfaces, leads to the manifestation of conformational polymorphism. Variations in the intramolecular geometry and intermolecular interactions of both forms of ganciclovir were identified as possible predictors for their relative thermodynamic stability. It was shown through energy frameworks how the extensive supramolecular network of contacts in form I causes a higher level of compactness and lower enthalpy relative to form II. The likelihood of the material to exhibit polymorphism was assessed through a hydrogen bond propensity model, which predicted a high probability associated with the formation of other relatively stable forms. However, this model failed to classify the stability of form I appropriately, suggesting that it might not have fully captured the collective impacts which govern polymorphic stability.},
	annote = {cite-model, gui=mercury},
	author = {Spiteri, Lorella and Baisch, Ulrich and Vella-Zarb, Liana},
	date-added = {2021-04-18 13:25:05 -0400},
	date-modified = {2021-04-18 13:25:46 -0400},
	doi = {10.3390/chemistry3010010},
	issn = {2624-8549},
	journal = {Chemistry},
	number = {1},
	pages = {126--137},
	title = {Understanding Conformational Polymorphism in Ganciclovir: A Holistic Approach},
	url = {https://www.mdpi.com/2624-8549/3/1/10},
	volume = {3},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/2624-8549/3/1/10},
	Bdsk-Url-2 = {https://doi.org/10.3390/chemistry3010010}}

@article{GARCIAHERNANDEZ2021114516,
	abstract = {Bifunctionalized carbon nanocones are proposed as removers of insecticide acetamiprid through in silico studies. Four models were studied including functionalization in surface and the edge with --COOH and --OH groups. In all models, the minimum energy structure obtained of density functional theory simulations is where the acetamiprid is positioned over the concave side of the nanocones, besides, they present high adsorption energy from −68.24 kcal/mol up to −82.19 kcal/mol. From the analysis of the non-covalent interactions (NCI index), we show that the main contacts present in the adducts are through weak attractive interactions. Besides, given the anionic nature of the nanocones, the presence of a strong interaction between lone pair electrons of these and the π orbitals of the acetamiprid is expected. Likewise, from the electronic properties, the systems present low values for ionization potential, chemical potential, and work function. Furthermore, their dipole moment increase when the models are simulated in aqueous solution. Finally, molecular dynamics simulations show that even using a classical model it is possible adequately describe the adsorption energy. However, electronic effects are necessary to discern between different models. These functionalized nanocones could be used as adsorbents of neonicotinoid insecticides.},
	annote = {no-access},
	author = {E. Garc{\'\i}a-Hern{\'a}ndez and L. Palomino-Asencio and R. Catarino-Centeno and J. Nochebuena and D. Cort{\'e}s-Arriagada and E. Chigo-Anota},
	date-added = {2021-04-18 13:22:59 -0400},
	date-modified = {2021-04-18 13:24:45 -0400},
	doi = {https://doi.org/10.1016/j.physe.2020.114516},
	issn = {1386-9477},
	journal = {Physica E: Low-dimensional Systems and Nanostructures},
	keywords = {Acetamiprid, calculations, Adsorption, Carbon nanocones},
	pages = {114516},
	title = {In silico study of the adsorption of acetamiprid on functionalized carbon nanocones},
	url = {https://www.sciencedirect.com/science/article/pii/S1386947720315848},
	volume = {128},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1386947720315848},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.physe.2020.114516}}

@article{D0CP06280D,
	abstract = {The combined experimental-computational study has been performed to investigate the complexes formed between C70 carbon allotrope and piperidine. The results of FT-IR{,} H-NMR{,} and C-NMR measurements{,} together with the calculations based on the DFT approach and molecular dynamics simulations{,} prove the existence of dative/covalent bonding in C70⋯piperidine complexes. The dative bond forms not only at the region of five- and six-membered rings{,} observed previously with C60{,} but also at the region formed of six-membered rings. The structure{,} i.e.{,} nonplanarity{,} explains the observed dative bond formation. New findings on the character of interaction of secondary amines with C70 bring new aspects for the rational design of modified fullerenes and their applications in electrocatalysis{,} spintronics{,} and energy storage.},
	annote = {cite-code},
	author = {Lo, Rabindranath and Lamanec, Maximili{\'a}n and Wang, Weizhou and Manna, Debashree and Bakandritsos, Aristides and Dra{\v c}{\'\i}nsk{\'y}, Martin and Zbo{\v r}il, Radek and Nachtigallov{\'a}, Dana and Hobza, Pavel},
	date-added = {2021-04-18 13:22:19 -0400},
	date-modified = {2021-04-18 13:22:26 -0400},
	doi = {10.1039/D0CP06280D},
	issue = {7},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {4365-4375},
	publisher = {The Royal Society of Chemistry},
	title = {Structure-directed formation of the dative/covalent bonds in complexes with C70⋯piperidine},
	url = {http://dx.doi.org/10.1039/D0CP06280D},
	volume = {23},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0CP06280D}}

@article{D0CP04696E,
	abstract = {Conformational energies are an important chemical property for which a performance assessment of theoretical methods is mandatory. Existing benchmark sets are often limited to biochemical or main group element containing molecules{,} while organometallic systems are generally less studied. A key problem herein is to routinely generate conformers for these molecules due to their complexity and manifold of possible coordination patterns. In this study we used our recently published CREST protocol [Pracht et al.{,} Phys. Chem. Chem. Phys.{,} 2020{,} 22{,} 7169--7192] to generate conformer ensembles for a variety of 40 challenging transition metal containing molecules{,} which were then used to form a comprehensive conformational energy benchmark set termed TMCONF40. Several low-cost semiempirical{,} density functional theory (DFT) and force-field methods were compared to high level DLPNO-CCSD(T1) and double-hybrid DFT reference values. Close attention was paid to the energetic ordering of the conformers in the statistical evaluation. With respect to the double-hybrid references{,} both tested low-cost composite DFT methods produce high Pearson correlation coefficients of rp{,}mean{,}B97-3c//B97-3c = 0.922 and rp{,}mean{,}PBEh-3c//B97-3c = 0.890{,} with mean absolute deviations close to or below 1 kcal mol−1. This good performance also holds for a comparison to DLPNO-CCSD(T1) reference energies for a smaller subset termed TMCONF5. Based on DFT geometries{,} the GFNn-xTB methods yield reasonable Pearson correlation coefficients of rp{,}mean{,}GFN1-xTB//B97-3c = 0.617 (MADmean = 2.15 kcal mol−1) and rp{,}mean{,}GFN2-xTB//B97-3c = 0.567 (MADmean = 2.68 kcal mol−1){,} outperforming the widely used PMx methods on the TMCONF40 test set. Employing the low-cost composite DFT method B97-3c on GFN2-xTB geometries yields an slightly improved correlation of rp{,}mean{,}B97-3c//GFN2-xTB = 0.632. Furthermore{,} for 68% of the investigated complexes at least one low-energy conformer was found that is more stable than the respective crystal structure conformation{,} which signals the importance of conformational studies. General recommendations for the application of the CREST protocol and DFT methods for transition metal conformational energies are given.},
	annote = {cite-code},
	author = {Bursch, Markus and Hansen, Andreas and Pracht, Philipp and Kohn, Julia T. and Grimme, Stefan},
	date-added = {2021-04-16 18:53:36 -0400},
	date-modified = {2021-04-16 18:53:45 -0400},
	doi = {10.1039/D0CP04696E},
	issue = {1},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {287-299},
	publisher = {The Royal Society of Chemistry},
	title = {Theoretical study on conformational energies of transition metal complexes},
	url = {http://dx.doi.org/10.1039/D0CP04696E},
	volume = {23},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0CP04696E}}

@article{SUBRATTI2021125867,
	abstract = {Lipophosphoramidates are a class of amphiphilic molecules that are tunable; and are heavily explored for a variety of industrial and medicinal applications. Self-assembled structures derived from such molecules enhance the bioavailability, selectivity and pharmacokinetic properties of drug molecules. Herein we report the synthesis of novel glyco-lipophosphoramidates (GLP-3, GLP-4, GLP-5, GLP-6) with varying linear and branched hydrocarbon tails via the Staudinger-phosphite reaction. The incorporation of the carbohydrate moiety as the head group region of the amphiphile promotes biocompatibility and biodegradability. Surface activity, adsorption, and aggregation behavior in aqueous solution were examined using surface tension, Langmuir monolayers, and atomic force microscopy (AFM). The critical aggregation concentrations (CAC) and Langmuir isotherms showed the typical dependence on acyl chain structure. Gibbs adsorption profiles provided limiting molecular areas in the range 55--85 {\AA}2. AFM imaging revealed the formation of large spherical aggregates in aqueous solution above the CAC. Dye encapsulation studies support the self-assembly into vesicles by GLP-3, GLP-4 and GLP-5; demonstrating the potential for drug delivery or nanocarrier applications.},
	author = {Afraz Subratti and Lorale J. Lalgee and Nigel K. Jalsa},
	date-added = {2021-04-16 18:49:21 -0400},
	date-modified = {2021-04-16 18:49:21 -0400},
	doi = {https://doi.org/10.1016/j.colsurfa.2020.125867},
	issn = {0927-7757},
	journal = {Colloids and Surfaces A: Physicochemical and Engineering Aspects},
	keywords = {Phosphoramidate, Amphiphiles, Monolayer, Surface tension, Carbohydrates},
	pages = {125867},
	title = {Synthesis and interfacial properties of glyco-lipophosphoramidates},
	url = {https://www.sciencedirect.com/science/article/pii/S0927775720314606},
	volume = {611},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0927775720314606},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.colsurfa.2020.125867}}

@article{https://doi.org/10.1002/anie.202011941,
	abstract = {Abstract Calculating reaction energy profiles to aid in mechanistic elucidation has long been the domain of the expert computational chemist. Here, we introduce autodE (https://github.com/duartegroup/autodE), an open-source Python package capable of locating transition states (TSs) and minima and delivering a full reaction energy profile from 1D or 2D chemical representations. autodE is broadly applicable to study organic and organometallic reaction classes, including addition, substitution, elimination, migratory insertion, oxidative addition, and reductive elimination; it accounts for conformational sampling of both minima and TSs and is compatible with many electronic structure packages. The general applicability of autodE is demonstrated in complex multi-step reactions, including cobalt- and rhodium-catalyzed hydroformylation and an Ireland--Claisen rearrangement.},
	annote = {developer},
	author = {Young, Tom A. and Silcock, Joseph J. and Sterling, Alistair J. and Duarte, Fernanda},
	date-added = {2021-04-16 18:47:42 -0400},
	date-modified = {2021-04-16 18:47:59 -0400},
	doi = {https://doi.org/10.1002/anie.202011941},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.202011941},
	journal = {Angewandte Chemie International Edition},
	keywords = {automation, reaction mechanisms, sampling, transition states},
	number = {8},
	pages = {4266-4274},
	title = {autodE: Automated Calculation of Reaction Energy Profiles--- Application to Organic and Organometallic Reactions},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202011941},
	volume = {60},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202011941},
	Bdsk-Url-2 = {https://doi.org/10.1002/anie.202011941}}

@article{D0CP06312F,
	abstract = {Photoswitchable donor--acceptor Stenhouse adducts (DASAs) have been reported to exhibit an undesirable concentration dependence{,} where photoswitching is greatly inhibited with increasing photochrome concentration. Here we show that the use of piperazine-based donor moieties eliminates this concentration dependence and results in complete{,} rapid and reversible photoswitching behaviour for first generation DASAs{,} even in chlorinated solvents. Structural data and computational studies reveal proton transfer during isomerisation to the terminal amine rather than the donor amine. The improvement in photoswitching efficiency is attributed to resultant differences in supramolecular association.},
	annote = {gui=chem3d, cite-model, supp-only},
	author = {Connolly, Sean W. and Tiwari, Rahul and Holder, Simon J. and Shepherd, Helena J.},
	date-added = {2021-04-16 18:44:35 -0400},
	date-modified = {2021-04-16 18:45:04 -0400},
	doi = {10.1039/D0CP06312F},
	issue = {4},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {2775-2779},
	publisher = {The Royal Society of Chemistry},
	title = {A simple strategy to overcome concentration dependence of photoswitching properties in donor--acceptor Stenhouse adducts},
	url = {http://dx.doi.org/10.1039/D0CP06312F},
	volume = {23},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0CP06312F}}

@article{FEDOROVA2021112975,
	abstract = {We present here design, preparation, characterization, and properties of a photochromic supramolecular complex of benzopyran containing benzo-18-crown-6-ether 1 with 4-aminonaphthalimide 2 as a fluorophore. Phototransformation of the supramolecular complex 1⋅2 is accompanied by the appearance of a predominantly open TC form, which is consistent with the monoexponential bleaching curve of an open form at room temperature. Compared with free benzopyran 1, the bleaching rate is increased by 5--6 times in the presence of 2. From a synthetic point of view, varying the components in the supramolecular complex is more preferable to obtain a system with the desired characteristics. Thus, this study demonstrates that the supramolecular approach is promising for systems that contain photochromic and fluorescent components that influence each other.},
	annote = {no-access},
	author = {O.A. Fedorova and A.N. Arkhipova and P.A. Panchenko and J. Berthet and S. Delbaere and S. Minkovska and Yu. V. Fedorov},
	date-added = {2021-04-16 18:41:40 -0400},
	date-modified = {2021-04-16 18:41:50 -0400},
	doi = {https://doi.org/10.1016/j.jphotochem.2020.112975},
	issn = {1010-6030},
	journal = {Journal of Photochemistry and Photobiology A: Chemistry},
	keywords = {1,8-naphthalimide, Benzopyrane, NMR spectroscopy, Supramolecular complex, Fluorophore},
	pages = {112975},
	title = {Fluorescent photochromic complex of 1,8-naphthalimide derivative and benzopyrane containing benzo-18-crown-6 ether},
	url = {https://www.sciencedirect.com/science/article/pii/S1010603020307723},
	volume = {405},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1010603020307723},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochem.2020.112975}}

@article{NUEANGAUDOM2021113090,
	abstract = {Molecular interactions between o-aminobenzoate (oAB) and isoallxazine (Iso) in o-aminobenzoate - d-amino acid oxidase complex (ODC) were studied by means of molecular dynamics simulation (MDS) and molecular orbital (MO) method. The distances between oAB and Iso were 0.60 in subunit A (Sub A) and 0.58 nm in Sub B. Four of six heteroatoms of Iso ring formed hydrogen bonding (HB) with nearby amino acids. The oxygen atom and nitrogen atom of oAB also formed HB with amino acids. The ODC displays a broad absorption band around 570 nm, which is considered to be charge transfer (CT) band between oAB and Iso in the complex. The ODC displayed fluorescence at around 520 nm, which is different from that of DAAO (emission peak at 535 nm) without oAB. The emission is from a local excited state (LE) without CT interaction. The CT interaction was studied by a semi-empirical molecular orbital (MO) method, using the structures of oAB and Iso obtained by MDS. The CT state did not form in the ground state of Iso, but formed in the excited state of Iso (Iso*), when the both cannot move appreciably from the MDS structures. The CT states formed both in the oAB -- Iso and oAB -- Iso* (excited state of Iso) systems when the both molecules can move so as to attain the minimum energy state. It is concluded that a part of oAB could move to form CT complex with Iso in the ground state, which displays the CT absorption band, but others could not move in the protein without CT interaction, which displays the fluorescence.},
	annote = {no-access},
	author = {Arthit Nueangaudom and Somsak Pianwanit and Haruhiko Tamaoki and Yasuzo Nishina and Fumio Tanaka and Seiji Taniguchi and Haik Chosrowjan},
	date-added = {2021-04-16 18:41:14 -0400},
	date-modified = {2021-04-16 18:41:19 -0400},
	doi = {https://doi.org/10.1016/j.jphotochem.2020.113090},
	issn = {1010-6030},
	journal = {Journal of Photochemistry and Photobiology A: Chemistry},
	keywords = {o-Aminobenzoate, D-amino acid oxidase, Molecular dynamics simulation, Molecular orbital method, Charge transfer interaction},
	pages = {113090},
	title = {Interactions between isoalloxazine and o-aminobenzoate in o-aminobenzoate−d-amino acid oxidase complex. Molecular dynamics and molecular orbital studies},
	url = {https://www.sciencedirect.com/science/article/pii/S101060302030887X},
	volume = {408},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S101060302030887X},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochem.2020.113090}}

@article{https://doi.org/10.1002/wcms.1491,
	abstract = {Abstract The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive (QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI for community data and the Python-based software infrastructure that powers automated computation and storage of quantum chemistry (QC) results. The MolSSI-hosted central server provides the computational molecular sciences community a location to freely access tens of millions of QC computations for machine learning, methodology assessment, force-field fitting, and more through a Python interface. Facile, user-friendly mining of the centrally archived quantum chemical data also can be achieved through web applications found at https://qcarchive.molssi.org. The software infrastructure can be used as a standalone platform to compute, structure, and distribute hundreds of millions of QC computations for individuals or groups of researchers at any scale. The QCArchive Infrastructure is open-source (BSD-3C), code repositories can be found at https://github.com/MolSSI, and releases can be downloaded via PyPI and Conda. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry Data Science > Computer Algorithms and Programming},
	annote = {developer, cite-code},
	author = {Smith, Daniel G. A. and Altarawy, Doaa and Burns, Lori A. and Welborn, Matthew and Naden, Levi N. and Ward, Logan and Ellis, Sam and Pritchard, Benjamin P. and Crawford, T. Daniel},
	date-added = {2021-04-16 18:39:55 -0400},
	date-modified = {2021-04-16 18:40:16 -0400},
	doi = {https://doi.org/10.1002/wcms.1491},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1491},
	journal = {WIREs Computational Molecular Science},
	keywords = {databases, density functional theory, machine learning, high-throughput computing, quantum chemistry.},
	number = {2},
	pages = {e1491},
	title = {The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1491},
	volume = {11},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1491},
	Bdsk-Url-2 = {https://doi.org/10.1002/wcms.1491}}

@article{Xu:2021vp,
	annote = {cite-model, cite-code},
	author = {Xu, Tong and Chen, Jingwen and Chen, Xi and Xie, Huaijun and Wang, Zhongyu and Xia, Deming and Tang, Weihao and Xie, Hong-bin},
	booktitle = {Environmental Science \& Technology},
	da = {2021/02/10},
	date = {2021/02/10},
	date-added = {2021-04-16 18:38:17 -0400},
	date-modified = {2021-04-16 18:39:01 -0400},
	doi = {10.1021/acs.est.0c06891},
	isbn = {0013-936X},
	journal = {Environmental Science \& Technology},
	journal1 = {Environ. Sci. Technol.},
	m3 = {doi: 10.1021/acs.est.0c06891},
	month = {02},
	publisher = {American Chemical Society},
	title = {Prediction Models on pKa and Base-Catalyzed Hydrolysis Kinetics of Parabens: Experimental and Quantum Chemical Studies},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.est.0c06891},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.est.0c06891}}

@article{XU2021124209,
	abstract = {Choline chloride based deep eutectic solvents have showed great potential in lignocellulosic biomass pretreatment. In this study, for DES pretreatment with different hydrogen bond donners of different raw materials under different reaction conditions, multivariate analysis methods including principal component analysis and partial least squares analysis were used for reveal the pretreatment mechanism by evaluating the inner relationships among 42 key process factors. Furthermore, based on molecular simulation, the detailed relationships between key variables were further analyzed. Meanwhile, four-dimensional color graphs were used to intuitively reveal the synergistic influence of multivariate conditions variables on pretreatment effect to obtain better economic benefits and energy consumption indicators for DES pretreatment. The results showed that HBD hydrophilic ability, HBD polarity, HBD acidity, HBD ability to form hydrogen bonds, molar ratio of HBD to choline chloride and pretreatment severity had great influence on the Choline chloride based deep eutectic solvents pretreatment effect.},
	author = {Huanfei Xu and Yi Kong and Jianjun Peng and Xiaoming Song and Yaoze Liu and Zhenning Su and Bin Li and Chuanhui Gao and Wende Tian},
	date-added = {2021-04-16 18:27:27 -0400},
	date-modified = {2021-04-16 18:27:27 -0400},
	doi = {https://doi.org/10.1016/j.biortech.2020.124209},
	issn = {0960-8524},
	journal = {Bioresource Technology},
	keywords = {Deep eutectic solvents, Choline chloride, Lignocellulosic biomass, Pretreatment, Multivariate analysis},
	pages = {124209},
	title = {Comprehensive analysis of important parameters of choline chloride-based deep eutectic solvent pretreatment of lignocellulosic biomass},
	url = {https://www.sciencedirect.com/science/article/pii/S0960852420314838},
	volume = {319},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0960852420314838},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.biortech.2020.124209}}

@article{BEIKNEJAD2021108915,
	abstract = {A QSPR study was performed between descriptors representing the molecular structures and the ozonolysis half-lives of azo dyes. Five descriptors were selected on the training set by stepwise regression. Based on these five descriptors, a model with the squared correlation R2 = 0.90 was developed by using SW-MLR. All descriptors involved in the model were derived solely from the chemical structures of the dyes, which makes the model very useful to estimate the ozonolysis half-lives of the dyes before they are synthesized. Classification functions were also developed using the linear discriminant analysis (LDA) to classify studied azo dyes into foaming or non-foaming compounds. The reliability of the proposed models was further illustrated using various evaluation techniques.},
	annote = {no-access},
	author = {Davoud Beiknejad and Mohammad Javad Chaichi and Mohammad Hossein Fatemi},
	date-added = {2021-04-16 18:26:49 -0400},
	date-modified = {2021-04-16 18:26:56 -0400},
	doi = {https://doi.org/10.1016/j.dyepig.2020.108915},
	issn = {0143-7208},
	journal = {Dyes and Pigments},
	keywords = {Dye, Ozonolysis half-life, Quantitative structure-property relationship, Continuous-flow, Modeling, Foaming},
	pages = {108915},
	title = {Prediction of ozonolytic decolorization half-lives of azo dyes in a continuous-flow system using QSPR},
	url = {https://www.sciencedirect.com/science/article/pii/S0143720820316120},
	volume = {185},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0143720820316120},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.dyepig.2020.108915}}

@article{CHITRA2021130142,
	abstract = {A new salt, 4-aminopyridinium 3-(4-aminopyridinium) succinate tetra hydrate was synthesized from 4-aminopyridine and maleic acid in 2:1 stoichiometric ratio. The salt was characterised using single crystal X-ray diffraction, Raman scattering and DSC/DTA techniques. Intermolecular interactions in the salt investigated through Hirshfeld surfaces and 2D finger plots, showed that the C..H, N..H, O..H and H{\ldots}H interactions were 15.4%, 2.2%,37.6% and 41.3% respectively. The water molecules occupy around 19.2% of the total volume of the unit cell and also contribute significantly to the stability of the crystal. As the salt crystallizes in a non-centerosymmetric space group, it can exhibit second order non-linear optical properties. MOPAC was used to calculate the hyperpolarizability, it was found to be 3.29378 10−30 esu. A database analysis to compare the bond parameters and the physical properties like hyperpolarizability etc. in 4-aminopyridine and its complexes was undertaken. It was found that, in general, complexation or salt formation leads to higher average polarizability, hyperpolarizability and dipole moment, and our salt also has higher hyperpolarizablilty than that of parent compound 4-aminopyridine.},
	annote = {no-access},
	author = {R. Chitra and R.R. Choudhury and Frederic Capet and Pascal Roussel and Pramod Bhatt},
	date-added = {2021-04-16 18:24:35 -0400},
	date-modified = {2021-04-16 18:24:46 -0400},
	doi = {https://doi.org/10.1016/j.molstruc.2021.130142},
	issn = {0022-2860},
	journal = {Journal of Molecular Structure},
	keywords = {4-aminopyridine, Maleic acid, Succinic acid, Crystal structure, Hyperpolarizability, Hirshfeld surfaces, Hydrate cluster},
	pages = {130142},
	title = {Crystal structure of 4-aminopyridinium 3-(4-aminopyridinium) succinate tetra hydrate: A new salt from 4-aminopyridine and maleic acid crystallization},
	url = {https://www.sciencedirect.com/science/article/pii/S0022286021002738},
	volume = {1234},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0022286021002738},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molstruc.2021.130142}}

@article{MENEZES2021445,
	abstract = {In the present article, the linear and nonlinear optical properties of an organic chalcone derivative, 3-(3,4-dimethoxyphenyl)-1-(pyridin-2-yl) prop-2-en-1-one (DMPP) are examined and relationship between the crystal structure and the material property has been analyzed and the results are presented. The crystal has the ability to transmit wider range of EM radiation. The optical band gap evaluated by plotting Tauc's graph is 3.08 eV. Third order nonlinear response of the material is studied by the open aperture z scan experiment. The second harmonic generation efficiency obtained by Kurtz experiment is 7.4 times that of urea. The material's NLO response is analyzed with the help of the literature, and it can be concluded that the optimal arrangements of planar molecules in the crystal structure combined by the hydrogen bond interactions result in an increase in SHG efficiency. Further, the role of pyridine ring at the benzoyl arm on the NLO property of methoxy substituted chalcones is also discussed. Due to the wider transparency window and large SH conversion capability, DMPP can be used for various opto electronic applications.},
	annote = {cite-code},
	author = {Anthoni Praveen Menezes and A. Jayarama and S. Raghavendra},
	date-added = {2021-04-16 18:22:18 -0400},
	date-modified = {2021-04-16 18:23:08 -0400},
	doi = {https://doi.org/10.1016/j.matpr.2020.02.961},
	issn = {2214-7853},
	journal = {Materials Today: Proceedings},
	keywords = {Nonlinear optics, Chalcone, Second harmonic generation, Z-scan},
	note = {International Conference on Laser Deposition: Nanostructures, Hetero-structures and 2D layers},
	pages = {445-449},
	title = {The pivotal role of the pyridine ring in enhancing second order nonlinearity in methoxy substituted chalcones},
	url = {https://www.sciencedirect.com/science/article/pii/S221478532031751X},
	volume = {35},
	year = {2021},
	Bdsk-File-1 = {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},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S221478532031751X},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.matpr.2020.02.961}}

@article{ZHAO2021121851,
	abstract = {To design a reasonable structure of cathode with high electrical conductivity is important for the development of the lithium-sulfur batteries. Less electronic conductivity of cathode will lead to the poor rate capability. In this paper, we constructed the Li2S-P2S5 system as the composite cathode model of the lithium-sulfur battery and used first-principles calculations to study P2S5-adsorbed Li2S(110) surface, including surface's structural stability, absorption type, and electronic properties. It is found that P2S5 is strongly adsorbed on the Li2S(110) surface with the adsorption energy -7.16 eV per molecule. Our calculations reveal the micro mechanism why the Li2S-P2S5 is a high-performance composite cathode material: appearance of new electronic states and the formation of two PS43− from per P2S5 molecule.},
	annote = {no-access},
	author = {Fenning Zhao and Hongtao Xue and Chengdong Wei and Zhou Li and Fuling Tang},
	date-added = {2021-04-16 18:21:37 -0400},
	date-modified = {2021-04-16 18:21:43 -0400},
	doi = {https://doi.org/10.1016/j.susc.2021.121851},
	issn = {0039-6028},
	journal = {Surface Science},
	keywords = {First-principles calculation, LiS-PS, Surface adsorption, Cathode materials},
	pages = {121851},
	title = {First-principles study on the adsorption structure and electrical properties of P2S5-adsorbed Li2S(110) surface},
	url = {https://www.sciencedirect.com/science/article/pii/S0039602821000558},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0039602821000558},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.susc.2021.121851}}

@article{ALSOGHIER2021100088,
	abstract = {Ebead et al. had reported in the synthesis and the UV--Visible solvatochromism combined with semiempirical calculations to study the tautomerism of 1,3-benzothiazol-2-ylacetonitrile azo dyes [1]. In this study, 1,3-benzothiazol-2-ylacetonitrile azo dyes (1--6) have been resynthesized, one and two dimensional 1H and 13C NMR, as well as absorption and emission spectra, were collected and interpreted. The obtained results were used to clarify the tautomerization phenomenon of these dyes. Predominantly, these dyes exist in Z-hydrazone form reinforced through intramolecular hydrogen bonding in deuterated chloroform. Substituents (R) in carbon7 (CR7) are the key player of the changes in 1H and 13C NMR chemical shifts, also in the absorption and emission wavelengths of benzothiazole azo dyes. Also, the relative photoluminescence quantum yields (PL QY) of these dyes (1--6) were estimated and related to the nature of substituents. Finally, PM6 semiempirical calculations were employed to confirm the preferred geometric structure and experimental NMR, absorption, and emission results.},
	author = {H.M. Alsoghier and M. Abdellah and H.M. Rageh and H.M.A. Salman and M.A. Selim and M.A. Santos and S.A. Ibrahim},
	date-added = {2021-04-16 18:19:45 -0400},
	date-modified = {2021-04-16 18:19:45 -0400},
	doi = {https://doi.org/10.1016/j.rechem.2020.100088},
	issn = {2211-7156},
	journal = {Results in Chemistry},
	keywords = {Benzothiazole azo dyes, H and C NMR, Azo--hydrazone tautomerism, CR7 in chemistry, UV--Visible, Fluorescence spectroscopic properties and quantum yield, Intramolecular hydrogen bond},
	pages = {100088},
	title = {NMR spectroscopic investigation of benzothiazolylacetonitrile azo dyes: CR7 substitution effect and semiempirical study},
	url = {https://www.sciencedirect.com/science/article/pii/S2211715620300667},
	volume = {3},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S2211715620300667},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.rechem.2020.100088}}

@article{MUKHERJEE2021120284,
	abstract = {Triboelectric charging is defined as the phenomenon of charge transfer between two different material surfaces when they are brought into contact and separated. The focus of this research is the development of a Discrete Element Method (DEM) based simulation model to predict tribocharging during hopper discharge. Due to decreased particle-wall interactions and reduced particle wall contact times, net charges generated during hopper discharge are low. The simulation model confirmed this effect and was implemented to predict the triboelectric behavior of glass beads and MCC particles during hopper flow, along with the prediction of percent charged and uncharged particles. Approximately one-third of the particles were predicted to remain uncharged during the hopper discharge simulations for mono-dispersed particles, thus rendering a comparatively high amount of charge distribution into a small concentration of materials. The DEM model acted as a tool to predict charges that can be generated during hopper discharge at a specified geometry, with a potential to mitigate particle charging, when used for appropriate selection of hopper angles, and hopper wall materials.},
	annote = {no-access},
	author = {Raj Mukherjee and Sameera Sansare and Venkatraman Nagarajan and Bodhisattwa Chaudhuri},
	date-added = {2021-04-16 18:19:23 -0400},
	date-modified = {2021-04-16 18:19:30 -0400},
	doi = {https://doi.org/10.1016/j.ijpharm.2021.120284},
	issn = {0378-5173},
	journal = {International Journal of Pharmaceutics},
	keywords = {Tribocharging, Work function, Hopper flow, Discrete Element Modeling},
	pages = {120284},
	title = {Discrete Element Modeling (DEM) based investigation of tribocharging in the pharmaceutical powders during hopper discharge},
	url = {https://www.sciencedirect.com/science/article/pii/S0378517321000880},
	volume = {596},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0378517321000880},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.ijpharm.2021.120284}}

@article{PERES2021113058,
	abstract = {Two new composites containing perylene diimides derivates covalently bonded to graphene oxide were obtained and their antimicrobial properties were applied against Escherichia coli, a model of gram-negative bacteria. The perylene diimides were prepared by condensating perylene dianhydride with ethyldiamine (PEDI2) or decyldiamine (PEDI10) and then, a SOCl2 modified GO sample reacted with perylene diimides, originating the respective covalently bonded GO/PEDI2 and GO/PEDI10. Semi-empirical calculations with PM6-DH2X (MOPAC 2016) confirmed the photophysical results and showed that perylene diimides could form three different structures when bonded to GO: (1) parallel to GO, forming π-stacking interaction; (2) parallel to GO, but not superimposed π-systems (pns-π), and; (3) perpendicular to the GO molecular plane (T-shape). The photophysical studies showed that both GO/PEDI2 and GO/PEDI10 composites were able to generate singlet oxygen (1O2) when perylene diimides did not form π-stacking with GO. Finally, the photochemical reactivities of such covalently bonded composites were confirmed by the increased bacterial inhibition when E. coli (more than 80 %) is irradiated in the visible part of the electromagnetic spectrum when compared to dark conditions GO.},
	annote = {no-access},
	author = {Rayana Martins Peres and Gabriela Coelho Br{\^e}da and Rodrigo Volcan Almeida and Rodrigo Jos{\'e} Corr{\^e}a},
	date-added = {2021-04-16 18:15:24 -0400},
	date-modified = {2021-04-16 18:15:29 -0400},
	doi = {https://doi.org/10.1016/j.jphotochem.2020.113058},
	issn = {1010-6030},
	journal = {Journal of Photochemistry and Photobiology A: Chemistry},
	keywords = {Photo-bactericidal, , Singlet oxygen, Graphene oxide, UV-vis irradiation},
	pages = {113058},
	title = {Photochemistry of covalently bonded graphene oxide -- Perylene diimide system for bacterial growth inhibition started by singlet oxygen},
	url = {https://www.sciencedirect.com/science/article/pii/S1010603020308558},
	volume = {407},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1010603020308558},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochem.2020.113058}}

@article{Vishvakarma,
	annote = {gui=chem3d},
	author = {Vijay K. Vishvakarma and Rajan Patel and Kamlesh Kumari and Prashant Singh},
	date-added = {2021-04-16 18:08:19 -0400},
	date-modified = {2021-04-16 18:13:20 -0400},
	journal = {Information Sciences Letters},
	title = {Interaction between Bovine Serum Albumin and Gemini Surfactants Molecular Docking Characterization},
	url = {https://digitalcommons.aaru.edu.jo/isl/vol6/iss2/1},
	volume = {6},
	year = {2021},
	Bdsk-Url-1 = {https://digitalcommons.aaru.edu.jo/isl/vol6/iss2/1}}

@article{Kumar:2021we,
	annote = {no-access},
	author = {Kumar, Saroj and Gupta, Amresh and Prasad, Rammani and Singh, Satyawan},
	date = {2021-01-01T00:00:00///},
	date-added = {2021-04-16 18:05:02 -0400},
	date-modified = {2021-04-16 18:06:23 -0400},
	journal = {Current Drug Delivery},
	keywords = {aceclofenac; mechanochemical synthesis; solubility study; bioavailability study; virtual screening; Cocrystal},
	m3 = {doi:10.2174/1567201817666200817110949},
	n2 = {Aim: Current work focuses on the improvement of the solubility and dissolution of ACF by the cocrystal approach. <br></br> Background: Aceclofenac (ACF) is one of the commonly used Nonsteroidal Anti-Inflammatory Drug (NSAID) representing a variety of therapeutic applications including management of pain, inflammation, rheumatoid arthritis, and osteoarthritis, <i>etc</i>. But very low solubility and dissolution rate of ACF compromise its therapeutic utility. Now a day’s cocrystallization technique has emerged as a novel technique for modulation of the said problems. <br></br> Objective: The Specific objectives of this research work were mechanochemical synthesis, characterization, and performance evaluation of aceclofenac cocrystal. <br></br> Methods: ACF was screened with various pharmaceutically acceptable coformers (Selected from GRAS and EAFUS list) using MOPAC software and physical screening method to find out novel cocrystals of ACF with enhanced solubility and dissolution rate. Novel cocrystals (multi-component crystalline solid) of ACF with l-cystine were prepared by a neat grinding method and by liquid assisted grinding method. The synthesized cocrystals (ACF-l-CYS NG and ACF-l-CYS LAG) were characterized carefully by Differential Scanning Calorimetry (DSC), Infrared Spectroscopy (IR), and Powder XRay Diffraction (PXRD) to verify the formation of the cocrystals. Pharmaceutically significant properties such as powder dissolution rate, solubility, and stability of the prepared cocrystals were evaluated. <br></br> Results: Compared to pure ACF, the prepared cocrystals showed superior solubility and dissolution rate. The prepared cocrystals were found to be stable and non-hygroscopic under study conditions. <br></br> Conclusion: The cocrystallization technique was successfully utilized to increase the solubility and dissolution rate of aceclofenac.},
	number = {1},
	pages = {88--100},
	title = {Novel Aceclofenac Cocrystals with l-Cystine: Virtual Coformer Screening, Mechanochemical Synthesis, and Physicochemical Investigations},
	ty = {ABST},
	url = {https://www.ingentaconnect.com/content/ben/cdd/2021/00000018/00000001/art00011},
	url1 = {https://doi.org/10.2174/1567201817666200817110949},
	volume = {18},
	year = {2021-01-01T00:00:00},
	Bdsk-Url-1 = {https://www.ingentaconnect.com/content/ben/cdd/2021/00000018/00000001/art00011}}

@article{BALAJI2021259,
	abstract = {In this study, hybrid inhibitor-doped sol--gels were synthesized using 4-amino-3-hydrazino-5-mercapto-1,2,4-triazole (AHMT), 3-glycidoxypropyltrimethoxysilane (GPTMS), and tetraethoxysilane (TEOS) at different pH values (4, 7, and 11). The fabricated sol--gels were applied as coatings via a self-assembly method to obtain corrosion resistance for copper substrates in 3.5% NaCl. The AHMT-doped hybrid sol--gel coatings were characterized through different methods. Interactions between the hybrid AHMT-doped sol--gel and copper metal were demonstrated by quantum chemical calculations based on the density functional theory and molecular dynamics simulations. The results from electrochemical impedance spectroscopy and potentiodynamic polarization analysis of the hybrid AHMT-doped sol--gel coating at pH 4 demonstrated enhanced corrosion resistance compared to the data from the tests at pH values of 7 and 11. This can be explained by the formation of an effectively packed layer, which acted as a physical barrier against corrosive chloride ions that protected copper metal against corrosion.},
	annote = {no-access},
	author = {Jaganathan Balaji and Tae Hwan Oh and Mathur Gopalakrishnan Sethuraman},
	date-added = {2021-04-16 18:00:49 -0400},
	date-modified = {2021-04-16 18:01:47 -0400},
	doi = {https://doi.org/10.1016/j.jtice.2021.02.006},
	issn = {1876-1070},
	journal = {Journal of the Taiwan Institute of Chemical Engineers},
	keywords = {Copper, Triazole, Hybrid, Sol--Gel, pH, Corrosion},
	pages = {259-268},
	title = {Effects of pH on inhibitor-doped hybrid protective sol--gel coatings on the copper electrode surface},
	url = {https://www.sciencedirect.com/science/article/pii/S187610702100064X},
	volume = {119},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S187610702100064X},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jtice.2021.02.006}}

@article{Ree:2021tc,
	abstract = {We present RegioSQM20, a new version of RegioSQM (Chem Sci 9:660, 2018), which predicts the regioselectivities of electrophilic aromatic substitution (EAS) reactions from the calculation of proton affinities. The following improvements have been made: The open source semiempirical tight binding program xtb is used instead of the closed source MOPAC program. Any low energy tautomeric forms of the input molecule are identified and regioselectivity predictions are made for each form. Finally, RegioSQM20 offers a qualitative prediction of the reactivity of each tautomer (low, medium, or high) based on the reaction center with the highest proton affinity. The inclusion of tautomers increases the success rate from 90.7 to 92.7{\%}. RegioSQM20 is compared to two machine learning based models: one developed by Struble et al. (React Chem Eng 5:896, 2020) specifically for regioselectivity predictions of EAS reactions (WLN) and a more generally applicable reactivity predictor (IBM RXN) developed by Schwaller et al. (ACS Cent Sci 5:1572, 2019). RegioSQM20 and WLN offers roughly the same success rates for the entire data sets (without considering tautomers), while WLN is many orders of magnitude faster. The accuracy of the more general IBM RXN approach is somewhat lower: 76.3--85.0{\%}, depending on the data set. The code is freely available under the MIT open source license and will be made available as a webservice (regiosqm.org) in the near future.},
	annote = {developer, cite-model, no-calc},
	author = {Ree, Nicolai and G{\"o}ller, Andreas H. and Jensen, Jan H.},
	da = {2021/02/12},
	date-added = {2021-04-16 17:57:16 -0400},
	date-modified = {2021-04-16 17:57:25 -0400},
	doi = {10.1186/s13321-021-00490-7},
	id = {Ree2021},
	isbn = {1758-2946},
	journal = {Journal of Cheminformatics},
	number = {1},
	pages = {10},
	title = {RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions},
	ty = {JOUR},
	url = {https://doi.org/10.1186/s13321-021-00490-7},
	volume = {13},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1186/s13321-021-00490-7}}

@article{WU2021115411,
	abstract = {When a small amount of benzene was introduced into the chloroaluminate ionic liquid (IL), the IL − alkylation can produce premium alkylation gasoline. In order to deepen our understanding of IL − alkylation in general, the electronic properties of [BMIm][AlCl4]/benzene/reactant system were analyzed by the ADCH charge analysis, DOS analysis, frontier molecular orbital analysis, non − covalent interactions (NCI), and energy decomposition analysis (EDA). ADCH analysis reveals that benzene could markedly affect the charge transfer of alkanes and chloroaluminate anions, which weakened the super−acidity of the IL. Frontier molecular orbital analysis shows that the IL system has a significant decrease of H − Lgap, and it increases the sensitivity of the reactants. The anchoring effect of [BMIm]+ cation was observed in the DOS spectra, which enhanced stabilization of the IL structure. NCI analysis shows that π − H bonds could be formed between benzene and the IL. It is believed that better alkylation performance of IL/benzene system is due to these weak interactions.},
	author = {Guoqing Wu and Ying Liu and Guangliang Liu and Ruisheng Hu and Guanjun Gao},
	date-added = {2021-04-16 17:54:30 -0400},
	date-modified = {2021-04-16 17:54:30 -0400},
	doi = {https://doi.org/10.1016/j.molliq.2021.115411},
	issn = {0167-7322},
	journal = {Journal of Molecular Liquids},
	keywords = {Ionic liquids, Alkylation, Electronic properties, Isobutane, Molecular dynamics},
	pages = {115411},
	title = {Characterizing the electronic structure of ionic liquid/benzene catalysts for the isobutane alkylation},
	url = {https://www.sciencedirect.com/science/article/pii/S0167732221001379},
	volume = {328},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0167732221001379},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molliq.2021.115411}}

@article{SHIN2021130330,
	abstract = {Biocidal products are broadly used in homes and industries. However, the safety of biocidal active substances (BASs) is not yet fully understood. In particular, the neurotoxic action of BASs needs to be studied as diverse epidemiological studies have reported associations between exposure to BASs and neural diseases. In this study, we developed in silico models to predict the blood-brain barrier (BBB) permeation of organic and inorganic BASs. Due to a lack of BBB data for BASs, the chemical space of BASs and BBB dataset were compared in order to select BBB data that were structurally similar to BASs. In silico models to predict log-scaled BBB penetration were developed using support vector regression for organic BASs and multiple linear regression for inorganic BASs. The model for organic BASs was developed with 231 compounds (training set: 153 and test set: 78) and achieved good prediction accuracy on an external test set (R2 = 0.64), and the model outperformed the model for pharmaceuticals. The model for inorganic BASs was developed with 11 compounds (R2 = 0.51). Applicability domain (AD) analysis of the models clarified molecular structures reliably predicted by the models. Therefore, the models developed in this study can be used for predicting BBB permeable BASs in human. These models were developed according to the Quantitative Structure-Activity Relationship validation principles proposed by the Organization for Economic Cooperation and Development.},
	annote = {cite-model, cite-code, qsar},
	author = {Hyun Kil Shin and Sangwoo Lee and Ha-Na Oh and Donggon Yoo and Seungmin Park and Woo-Keun Kim and Myung-Gyun Kang},
	date-added = {2021-04-16 17:45:43 -0400},
	date-modified = {2021-04-16 17:49:27 -0400},
	doi = {https://doi.org/10.1016/j.chemosphere.2021.130330},
	issn = {0045-6535},
	journal = {Chemosphere},
	keywords = {QSAR, , Safe-by-design, BBB, Computational neurotoxicology, Biocide},
	pages = {130330},
	title = {Development of blood brain barrier permeation prediction models for organic and inorganic biocidal active substances},
	url = {https://www.sciencedirect.com/science/article/pii/S0045653521008006},
	volume = {277},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0045653521008006},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.chemosphere.2021.130330}}

@article{KORRAPATI2021111132,
	abstract = {DNA gyrase and Topoisomerase IV are promising antibacterial drug targets as they regulate bacterial DNA replication and topology. In a quest for novel DNA topoisomerase inhibitors, a multidisciplinary approach was adopted that involves computational prediction of binding sites and molecular modelling followed by green synthesis and biological evaluation of antibacterial activity of spirobenzimidazo quinazolines derivatives. Using basic quantum chemistry principles, we evaluated spirobenzimidazo quinazolines derivatives with their pharmacokinetic profiles. Based on the results of the aforesaid in-silico studies, we synthesized a series of titled compounds using green synthetic methodology that were validated as potential antimicrobial agents. Quantum chemoinformatics based predicted activity for the synthesized compounds 9b, 9c, and 9j was concomitant with biological evaluation of broadspectrum antibacterial activity. Biological evaluation revealed that inhibition of biofilm formation was due to their potential antibacterial activity. We believe that the novel spirobenzimidazo quinazolines have the potential to be alternatives to aminocoumarins and classical quinazolines upon detailed target specific biological studies.},
	annote = {qsar, cite-code, gui=chemdes},
	author = {Suresh Babu Korrapati and Poornachandra Yedla and Girinath G. Pillai and Faruq Mohammad and Venkata Ramana Reddy Ch. and Pranav Bhamidipati and Ramars Amanchy and Riyaz Syed and Ahmed Kamal},
	date-added = {2021-04-16 16:31:31 -0400},
	date-modified = {2021-04-16 16:31:37 -0400},
	doi = {https://doi.org/10.1016/j.biopha.2020.111132},
	issn = {0753-3322},
	journal = {Biomedicine & Pharmacotherapy},
	keywords = {In-silico design, Quantum cheminformatics, DNA gyrase, Spirooxindole, Benzimidazoquinazolines, Bactericidal, Biofilm},
	pages = {111132},
	title = {In-silico driven design and development of spirobenzimidazo-quinazolines as potential DNA gyrase inhibitors},
	url = {https://www.sciencedirect.com/science/article/pii/S0753332220313251},
	volume = {134},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0753332220313251},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.biopha.2020.111132}}

@article{Gieseking,
	abstract = {Abstract The semiempirical INDO/S Hamiltonian is incorporated into a new release of MOPAC2016. The MOPAC2016 software package has long been at the forefront of semiempirical quantum chemical methods (SEQMs) for small molecules, proteins, and solids and until this release has included only NDDO-type SEQMs. The new code enables the calculation of excited states using the INDO/S Hamiltonian combined with a configuration interaction (CI) approach using single excitations (CIS), single and double excitations (CISD), or multiple reference determinants (MRCI) where reference determinants are generated using a complete active space (CAS) approach. The capacity to perform excited-state calculations beyond the CIS level makes INDO/CI one of the few low-cost computational methods capable of accurately modeling states with substantial double-excitation character. Solvent corrections to the ground-state and excited-state energies can be computed using the COSMO implicit solvent model, incorporating state-specific corrections to the excited states based on the solvent refractive index. This code produces physically reasonable electronic structures, absorption spectra, and solvatochromic shifts at low computational costs for systems up to hundreds of atoms, and for both organic molecules and metal clusters.},
	annote = {developer, cite-model, cite-code},
	author = {Gieseking, Rebecca L. M.},
	date-added = {2021-04-16 16:10:07 -0400},
	date-modified = {2021-04-16 16:28:37 -0400},
	doi = {https://doi.org/10.1002/jcc.26455},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26455},
	journal = {Journal of Computational Chemistry},
	keywords = {configuration interaction, implicit solvation, Intermediate Neglect of Differential Overlap (INDO), semiempirical quantum mechanical methods},
	number = {5},
	pages = {365-378},
	title = {A new release of MOPAC incorporating the INDO/S semiempirical model with CI excited states},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26455},
	volume = {42},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26455},
	Bdsk-Url-2 = {https://doi.org/10.1002/jcc.26455}}


text:
@article{te,
  author =       "{Daniel Kent, Skyler J. Cranmer, and James D. Wilson}",
  title =        "\italicfont{A Permutation Technique for Monitoring Effect Sizes}",
  journal =      "Invited to Revise and Resubmit at \italicfontThin{Political Analysis}"
}

@article{ml,
  author =       "{Daniel Silverman, Daniel Kent, and Christopher Gelpi}",
  title =        "\italicfont{Putting Terror in its Place: An Experiment on Mitigating Fears of Terrorism Among the American Public}",
  journal =      "Under Review"
}

@article{ally,
  author = "{J. Andres Gannon and Daniel Kent}",
  title = "\italicfont{Keeping Your Friends Close, But Acquaintances Closer: Why Weakly Allied States Make Committed Coalition Partners}",
  journal = "Invited to Revise and Resubmit at \italicfontThin{Journal of Conflict Resolution}"
}

license_type: permissive

branch_name: refs/heads/master

extension: bib


text:
@inproceedings{montague2016towards,
 author = {Montague, Kyle and Guerreiro, João and Nicolau, Hugo and Guerreiro, Tiago and Rodrigues, André and Gonçalves, Daniel},
 booktitle = {CHI Workshop on Inviscid Text-Entry and Beyond},
 title = {Towards Inviscid Text-Entry for Blind People through Non-Visual Word Prediction Interfaces},
 year = {2016}
}

license: MIT


text:
@InProceedings{daneshmand14,
  supplementary = {Supplementary:daneshmand14-supp.zip},
  title = {Estimating Diffusion Network Structures: Recovery Conditions, Sample Complexity & Soft-thresholding Algorithm},
  author = {Hadi Daneshmand and Manuel Gomez-Rodriguez and Le Song and Bernhard Schoelkopf},
  pages = {793-801},
  abstract = {Information spreads across social and technological networks, but often the network structures are hidden from us and we only observe the traces left by the diffusion processes, called cascades. Can we recover the hidden network structures from these observed cascades? What kind of cascades and how many cascades do we need? Are there some network structures which are more difficult than others to recover? Can we design efficient inference algorithms with provable guarantees?    Despite the increasing availability of cascade data and methods for inferring networks from these data, a thorough theoretical understanding of the above questions remains largely unexplored in the literature. In this paper, we investigate the network structure inference problem for a general family of continuous-time diffusion models using an l1-regularized likelihood maximization framework. We show that, as long as the cascade sampling process satisfies a natural incoherence condition, our framework can recover the correct network structure with high probability if we observe O(d^3 log N) cascades, where d is the maximum number of parents of a node and N is the total number of nodes. Moreover, we develop a simple and efficient soft-thresholding inference algorithm, which we use to illustrate the consequences of our theoretical results, and show that our framework outperforms other alternatives in practice.},
  section = {cycle-2},
}

repository: mreid/papersite

repo_name: mreid/papersite

gha_license_id: MIT

gha_language: TeX


text:
@InProceedings{tschiatschek16,
  supplementary = {Supplementary:tschiatschek16-supp.pdf},
  title = {Learning Probabilistic Submodular Diversity Models Via Noise Contrastive Estimation},
  author = {Tschiatschek, Sebastian and Djolonga, Josip and Krause, Andreas},
  pages = {770-779},
  abstract = {Modeling diversity of sets of items is important in many applications such as product recommendation and data summarization. Probabilistic submodular models, a family of models including the determinantal point process, form a natural class of distributions, encouraging effects such as diversity, repulsion and coverage. Current models, however, are limited to small and medium number of items due to the high time complexity for learning and inference. In this paper, we propose FLID, a novel log-submodular diversity model that scales to large numbers of items and can be efficiently learned using noise contrastive estimation. We show that our model achieves state of the art performance in terms of model fit, but can be also learned orders of magnitude faster. We demonstrate the wide applicability of our model using several experiments.},
}


text:
require fontconfig.inc

DEPENDS += "fontconfig-native"

SRC_URI += "file://fc-glyphname.patch;patch=1 \
           file://fc-lang.patch;patch=1 \
           file://one-j-too-many.patch;patch=1 \
           file://local.conf"

PR = "r3"

do_stage () {
	oe_libinstall -so -a -C src libfontconfig ${STAGING_LIBDIR}
	install -d ${STAGING_INCDIR}/fontconfig
	for i in ${S}/fontconfig/*.h; do install -m 0644 $i ${STAGING_INCDIR}/fontconfig/; done
}

do_install () {
	autotools_do_install

	install -d ${D}/etc/fonts/
	install -m 0644 ${WORKDIR}/local.conf ${D}/etc/fonts/
}

extension: bb


text:
% Encoding: UTF-8

@Book{HuntThomas2000,
  author    = {Hunt, Andrew and Thomas, David},
  title     = {The Pragmatic Programmer},
  year      = {2000},
  publisher = {Addison-Wesley},
}

@Book{Subramaniam2006,
  author    = {Subramaniam, Venkat and Hunt, Andy},
  title     = {Practices of an agile developer},
  year      = {2006},
  publisher = {Pragmatic Bookshelf},
}

@Book{Noeteberg2009,
  author    = {N{\"o}teberg, Staffan},
  title     = {Pomodoro Technique Illustrated: The Easy Way to Do More in Less Time},
  year      = {2009},
  publisher = {Pragmatic Programmers},
}

@Book{Dees2013,
  author    = {Dees, Ian and Wynne, Matt and Hellesoy, Aslak},
  title     = {Cucumber Recipes: Automate Anything with BDD Tools and Techniques},
  year      = {2013},
  publisher = {Pragmatic Bookshelf},
}

@Book{Wynne2012,
  author    = {Wynne, Matt and Hellesoy, Aslak},
  title     = {The cucumber book: behaviour-driven development for testers and developers},
  year      = {2012},
  publisher = {Pragmatic Bookshelf},
}

@Book{Ye2013,
  author    = {Ye, Wayne},
  title     = {Instant Cucumber BDD How-to},
  year      = {2013},
  publisher = {Packt Publishing Ltd},
}

@Manual{Goebel2014,
  author    = {Michael Goebel},
  title     = {Buchhaltung für Selbständige},
  year      = {2014},
  booktitle = {Buchhaltung für Selbständige in Einfach},
}

@Book{Chacon2014,
  author    = {Chacon, Scott and Straub, Ben},
  title     = {Pro git},
  year      = {2014},
  publisher = {Apress},
}

@Book{McCullough2011,
  author    = {McCullough, Matthew and Berglund, Tim},
  title     = {Building and Testing with Gradle},
  year      = {2011},
  publisher = {" O'Reilly Media, Inc."},
}

@Book{Kousen2016,
  author        = {Kousen, Ken},
  title         = {Gradle Recipes for Android: Master the New Build System for Android},
  year          = {2016},
  publisher     = {" O'Reilly Media, Inc."},
  __markedentry = {[feltmann:]},
}

@Book{Berglund2013,
  author        = {Berglund, Tim},
  title         = {Gradle Beyond the Basics},
  year          = {2013},
  publisher     = {" O'Reilly Media, Inc."},
  __markedentry = {[feltmann:6]},
}

@Comment{jabref-meta: databaseType:biblatex;}

license: Unlicense

repository: mfeltmann/Bibliograhpy

repo_name: mfeltmann/Bibliograhpy


text:
@online{anleitung,
  author = {TU Dortmund},
  title = {Versuchsanleitung zu Versuch 46},
  url = {http://129.217.224.2/HOMEPAGE/PHYSIKER/BACHELOR/FP/SKRIPT/V46.pdf},
  urldate = {2018-05-06}
}
@online{n_GaAs,
  author = {Inc. Filmetrics},
  title = {Brechungsindex von Gallium Arsenide},
  url = {https://www.filmetrics.de/refractive-index-database/GaAs/Gallium-Arsenide},
  urldate = {2018-05-13}
}
@online{meff,
  author = {Bart J. Van Zeghbroeck},
  title = {Effective mass in semiconductors},
  url = {https://ecee.colorado.edu/~bart/book/effmass.htm},
  urldate = {2018-05-13}
}

repository: Ninilini/FP-Bachelor

path: /V46 Faraday/lit.bib

repo_name: Ninilini/FP-Bachelor


text:
require applicationlauncher.inc

SRC_URI ="git://github.com/linux4sam/application-launcher.git;protocol=https;branch=fixes-qt5.12"
SRCREV = "96f47a1c4eb6f3bffbb4bb31a04d6c0236e300b7"
PV = "1.11+git${SRCPV}"

SRC_URI += " file://fs-overlay/opt/ApplicationLauncher/demo.config \
           "
S = "${WORKDIR}/git"

SRC_URI_append_sama5d4 += " file://applicationlauncher_videoplayer.patch"

do_install_append() {
	install -Dm 0664 ${WORKDIR}/fs-overlay/opt/ApplicationLauncher/demo.config \
		${D}/opt/ApplicationLauncher/demo.config
}

repository: kamel-bouhara/meta-atmel

repo_name: kamel-bouhara/meta-atmel


text:
@online{getdummies,
    title = "Get Dummies.",
    url  = "https://pandas.pydata.org/pandas-docs/stable/reference/api/pandas.get_dummies.html",
    keywords = "one-hot"
}

@online{skew,
    title = "Skewed data.",
    url  = "https://pandas.pydata.org/pandas-docs/stable/reference/api/pandas.DataFrame.skew.html",
    keywords = "skew"
}

@online{rfc,
    title = "Random Forest Classifier.",
    url  = "https://scikit-learn.org/stable/modules/generated/sklearn.ensemble.RandomForestClassifier.html",
    keywords = "random"
}

@online{xgboost,
    title = "XGBoost.",
    url  = "https://scikit-learn.org/stable/modules/generated/sklearn.ensemble.RandomForestClassifier.html",
    keywords = "xgboost"
}

@online{xgboost-tuning,
    title = "XGBoost tuning.",
    url  = "https://xgboost.readthedocs.io/en/latest/parameter.html",
    keywords = "tuning"
}

@online{random-grid,
    title = "Randomized Grid Search.",
    url  = "https://scikit-learn.org/stable/auto_examples/model_selection/plot_randomized_search.html",
    keywords = "grid"
}

@online{catboost,
    title = "Catboost.",
    url  = "https://catboost.ai/",
    keywords = "catboost"
}

@online{catboost-onehot,
    title = "Catboost One Hot.",
    url  = "https://catboost.ai/docs/features/categorical-features.html",
    keywords = "catboost, one-hot"
}

@online{catboost-overfit,
    title = "Catboost Overfit.",
    url  = "https://catboost.ai/docs/concepts/overfitting-detector.html",
    keywords = "catboost, overfit"
}

@online{keras-dense,
    title = "Keras dense.",
    url  = "https://keras.io/api/layers/core_layers/dense/",
    keywords = "keras,dense"
}

@online{keras-sequential,
    title = "Keras Sequential",
    url  = "https://keras.io/guides/sequential_model/",
    keywords = "keras,sequential"
}

@online{softmax,
    title = "Softmax",
    url  = "https://developers.google.com/machine-learning/crash-course/multi-class-neural-networks/softmax",
    keywords = "keras,softmax"
}

@online{nodes-hidden,
    title = "Nodes hidden layers",
    url  = "https://stats.stackexchange.com/questions/181/how-to-choose-the-number-of-hidden-layers-and-nodes-in-a-feedforward-neural-netw",
    keywords = "keras,nodes,hidden"
}

repository: daviduster/used-car-price-prediction

repo_name: daviduster/used-car-price-prediction

branch_name: refs/heads/main


text:
SUMMARY = "A GObject library for Facebook Graph API"
SECTION = "x11/gnome"
LICENSE = "LGPL-2.1-only"
LIC_FILES_CHKSUM = "file://COPYING;md5=5804fe91d3294da4ac47c02b454bbc8a"

DEPENDS = " \
    glib-2.0 \
    json-glib \
    librest \
    libsoup-2.4 \
    gnome-online-accounts \
"

inherit gnomebase gtk-doc gobject-introspection pkgconfig features_check

# for gnome-online-accounts
REQUIRED_DISTRO_FEATURES = "x11"

#SRC_URI += " file://0001-Update-rest-requirement-to-rest-1.0.patch"
SRC_URI[archive.sha256sum] = "9cb381b3f78ba1136df97af3f06e3b11dcc2ab339ac08f74eda0f8057d6603e3"

do_install:append() {
    # they install all the autotools files (NEWS AUTHORS..) to /usr/doc which
    # is not a standard path exactly
    rm -rf ${D}${prefix}/doc
}

repository: openembedded/meta-openembedded

repo_name: openembedded/meta-openembedded

gha_language: BitBake


text:
@article{Roberts_2008,
  doi = {10.1097/fpc.0b013e3282f85e47},
  url = {https://doi.org/10.1097\%2Ffpc.0b013e3282f85e47},
  year = 2008,
  month = {may},
  publisher = {Ovid Technologies (Wolters Kluwer Health)},
  volume = {18},
  number = {5},
  pages = {434--438},
  author = {Rebecca L. Roberts and Richard B. Gearry and Michael V. Bland and Christiaan W. Sies and Peter M. George and Michael Burt and Anthony M. Marinaki and Monica Arenas and Murray L. Barclay and Martin A. Kennedy},
  title = {Trinucleotide repeat variants in the promoter of the thiopurine S-methyltransferase gene of patients exhibiting ultra-high enzyme activity},
  journal = {Pharmacogenetics and Genomics}
}

repository: larmcr/px

repo_name: larmcr/px


text:
@inproceedings{PUCRJ-PUCPR-UFMG2021,
  author    = {Pavanelli, Lucas and
  Rubel Schneider,Elisa Terumi and
  Bonescki Gumiel, Yohan and
  Castro Ferreira, Thiago and
  Ferro Antunes de Oliveira, Lucas and
  Andrioli de Souza, Jo{\~{a}}o Vitor and
  Meneghel Paiva, Giovanni Pazini and
  Silva e Oliveira, Lucas Emanuel
  Cabral Moro, Claudia Maria and
  Cabrera Paraiso, Emerson and
  Labera, Eduardo and
  Pagano, Adriana},
  title     = {PUCRJ-PUCPR-UFMG at eHealth-KD Challenge 2021: A Multilingual BERT-based system for Joint Entity Recognition and Relation Extraction},
  booktitle = {Proceedings of the Iberian Languages Evaluation Forum (IberLEF 2021)},
  pages     = {},
  year      = {2021},
  crossref  = {},
  url       = {},
  timestamp = {},
  biburl    = {},
  bibsource = {}
}