Search Results - "Theoretical chemistry accounts"

Conceptual density functional theory: status, prospects, issues by Geerlings, Paul, Chamorro, Eduardo, Chattaraj, Pratim Kumar, De Proft, Frank, Gázquez, José L., Liu, Shubin, Morell, Christophe, Toro-Labbé, Alejandro, Vela, Alberto, Ayers, Paul

“…This paper results from a round table discussion at the CCTC2018 Conference in Changsha City, Hunan, China, in December 2018. It presents a report on the…”
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A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure by Lu, Tian, Chen, Qinxue

“…The characteristic of π electrons has a crucial role in determining various properties of chemical systems, such as reactivity, aromaticity and spectroscopy…”
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A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge by Wang, Bin, Rong, Chunying, Chattaraj, Pratim K., Liu, Shubin

“…Chemical reactivity properties such as regioselectivity, electrophilicity and nucleophilicity are important chemical concepts, yet their understanding and…”
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On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study by Wang, Kedi, He, Xin, Rong, Chunying, Zhong, Aiguo, Liu, Shubin, Zhao, Dongbo

“…Internal methyl rotation is a ubiquitous phenomenon in chemistry and could find ample implications in other disciplines, where structure, reactivity, and…”
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Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds by Boto, Roberto A., Piquemal, Jean-Philip, Contreras-García, Julia

“…The visualization of covalent interactions has been a common practice in theoretical chemistry thanks to the electron localization function (ELF). More…”
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Minimally augmented Karlsruhe basis sets by Zheng, Jingjing, Xu, Xuefei, Truhlar, Donald G.

“…We propose an extension of the basis sets proposed by Ahlrichs and coworkers at Karlsruhe (these basis sets are designated as the second-generation default or…”
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals by Zhao, Yan, Truhlar, Donald G.

“…We present two new hybrid meta exchange- correlation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metals…”
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Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges by Peterson, Kirk A., Feller, David, Dixon, David A.

“…The current state of the art in wavefunction-based electronic structure methods is illustrated via discussions of the most important effects incorporated into…”
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Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg by Prascher, Brian P., Woon, David E., Peterson, Kirk A., Dunning, Thom H., Wilson, Angela K.

“…Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed,…”
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A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry? by Contreras-García, Julia, Boto, Roberto A., Izquierdo-Ruiz, Fernando, Reva, Igor, Woller, Tatiana, Alonso, Mercedes

“…Describing non-covalent interactions (NCIs) has shown to be of paramount importance in many areas of theoretical chemistry and related disciplines, such as…”
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An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces by Persico, Maurizio, Granucci, Giovanni

“…We review state-of-the-art nonadiabatic molecular dynamics methods, with focus on the comparison of two general strategies: the “direct” one, in which the…”
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Electron correlation methods based on the random phase approximation by Eshuis, Henk, Bates, Jefferson E., Furche, Filipp

“…In the past decade, the random phase approximation (RPA) has emerged as a promising post-Kohn–Sham method to treat electron correlation in molecules, surfaces,…”
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Polymatic: a generalized simulated polymerization algorithm for amorphous polymers by Abbott, Lauren J., Hart, Kyle E., Colina, Coray M.

“…This work presents a generalized structure generation methodology for amorphous polymers by a simulated polymerization technique and 21-step molecular dynamics…”
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Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran by Crespo-Otero, Rachel, Barbatti, Mario

“…A formal derivation of the nuclear-ensemble method for absorption and emission spectrum simulations is presented. It includes discussions of the main…”
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CL&P: A generic and systematic force field for ionic liquids modeling by Canongia Lopes, José N., Pádua, Agílio A. H.

“…In this account, we review the process that led to the development of one of the most widely used force fields in the area of ionic liquids modeling, analyze…”
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Exact decoupling of the relativistic Fock operator by Peng, Daoling, Reiher, Markus

“…It is generally acknowledged that the inclusion of relativistic effects is crucial for the theoretical description of heavy-element-containing molecules…”
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Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes by Afolabi, Samson Olusegun, Semire, Banjo, Akiode, Olubunmi Kolawole, Idowu, Mopelola Abidemi

“…Meeting the requirements and developments of modern society will be unachievable without a sustainable source of energy. However, dye sensitized solar cell…”
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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H–Ar by Dyall, Kenneth G.

“…Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized at the self-consistent field level with a Gaussian nuclear…”
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Atomic basis functions for molecular electronic structure calculations by Laikov, Dimitri N.

“…Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size; therefore, it is…”
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Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q) by Noro, Takeshi, Sekiya, Masahiro, Koga, Toshikatsu

“…For the 54 atoms from H to Xe, compact yet accurate segmented Gaussian-type basis sets have been constructed for all electron calculations. Non-relativistic n…”
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