Results 211 to 220 of about 611,383 (325)

Conjugated Dienones from Differently Substituted Cinnamaldehyde as Highly Potent Monoamine Oxidase-B Inhibitors: Synthesis, Biochemistry, and Computational Chemistry. [PDF]

ACS Omega, 2022
Mathew B, Oh JM, Abdelgawad MA, Khames A, Ghoneim MM, Kumar S, Nath LR, Sudevan ST, Parambi DGT, Agoni C, Soliman MES, Kim H.   +11 more
europepmc   +1 more source

Combined first--principles calculation and neural--network correction approach as a powerful tool in computational physics and chemistry

, 2003
Lihong Hu, XiuJun Wang, LaiHo Wong, GuanHua Chen   +3 more
openalex   +2 more sources

Enhanced Terahertz Spectroscopy of a Monolayer Transition Metal Dichalcogenide

Advanced Functional Materials, EarlyView.
An ad‐hoc engineered metallic surface is employed to perform enhanced terahertz spectroscopy of a monolayer transition metal dichalcogenide (TMD). Thanks to a local absorption boost of 104, this technique allows for the extraction of the phonon resonance features and effective permittivity of the 2D material, paving the way for the rational design of ...
Xin Jin, Vincenzo Aglieri, Young‐Gyun Jeong, Atiye Pezeshki, Lilian Skokan, Mostafa Shagar, Yuechen Jia, Pablo Bianucci, Andreas Ruediger, Emanuele Orgiu, Andrea Toma, Luca Razzari   +11 more
wiley   +1 more source

A Geometric Approach for the Calculation of the Nonrandomness Factor Using Computational Chemistry. [PDF]

J Chem Eng Data
Velho P, Barroca LR, Macedo EA.
europepmc   +1 more source

Shedding Light on Miniaturized Dialysis Using MXene 2D Materials: A Computational Chemistry Approach. [PDF]

ACS Omega, 2021
Zandi P, Ghasemy E, Khedri M, Rashidi A, Maleki R, Miri Jahromi A.   +5 more
europepmc   +1 more source

Off‐Stoichiometry Engineering of the Electrical and Optical Properties of SrNbO3 Using Oxide Molecular Beam Epitaxy

Advanced Functional Materials, EarlyView.
The plasma edge of transparent conducting oxide SrNbO3 shifts from ∼2 eV in the visible range to 1.37 eV in the near‐infrared region by off‐stoichiometry using the vacancy sites as quasi‐substitutional virtual elements. This work advances the stoichiometry engineering of perovskite oxides using oxide molecular beam epitaxy, allowing synthesis beyond ...
Jasnamol Palakkal, Alexey Arzumanov, Ruiwen Xie, Zhiyuan Li, Niloofar Hadaeghi, Thomas Wagner, Tianshu Jiang, Yating Ruan, Gennady Cherkashinin, Leopoldo Molina Luna, Hongbin Zhang, Lambert Alff   +11 more
wiley   +1 more source

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. [PDF]

J Chem Phys, 2021
Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, Hurtado AG, Kraus P, Kruse H, Lee SJR, Misiewicz JP, Naden LN, Ramezanghorbani F, Scheurer M, Schriber JB, Simmonett AC, Steinmetzer J, Wagner JR, Ward L, Welborn M, Altarawy D, Anwar J, Chodera JD, Dreuw A, Kulik HJ, Liu F, Martínez TJ, Matthews DA, Schaefer HF, Šponer J, Turney JM, Wang LP, De Silva N, King RA, Stanton JF, Gordon MS, Windus TL, Sherrill CD, Burns LA.   +47 more
europepmc   +1 more source

The new leader in theoretical and computational chemistry [PDF]

, 2007

openalex   +1 more source

Biologically‐Inspired Melt Electrowriting for the Generation of Highly Biomimetic Functional Myocardium

Advanced Functional Materials, EarlyView.
In this work, melt electrowriting is used to fabricate a 3D printed scaffold design that generates engineered cardiac tissues with in‐plane contraction, mimicking natural myocardium. It is shown that these tissues display advanced maturation and functionality.
Olalla Iglesias‐García, María Flandes‐Iparraguirre, Pilar Montero‐Calle, Ricardo M. Rosales, Asier Ullate‐Agote, Andrea Sánchez‐Bueno, Eduardo Larequi, Ilazki Anaut‐Lusar, Nicolás Laita, Aida Oliván‐Viguera, Elena Iglesias, Gloria Abizanda, Patxi San Martín‐Úriz, Paula Aguirre‐Ruiz, Xabier L. Aranguren, Manuel García de Yébenes, Juan José Gavira, Miguel Ángel Martínez, Estefanía Peña, Manuel Doblaré, Elena M. de‐Juan‐Pardo, Esther Pueyo, Felipe Prosper, Manuel M. Mazo Vega   +23 more
wiley   +1 more source

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. [PDF]

J Chem Theory Comput
Dral PO, Ge F, Hou YF, Zheng P, Chen Y, Barbatti M, Isayev O, Wang C, Xue BX, Pinheiro M, Su Y, Dai Y, Chen Y, Zhang L, Zhang S, Ullah A, Zhang Q, Ou Y.   +17 more
europepmc   +1 more source