Article
Chemistry, Physical
Zs E. Mihalka, P. R. Surjan, A. Szabados
Summary: In this work, perturbative correction to a wave function built from singlet-triplet mixed two-electron functions is derived through symmetry-adapted schemes with partial spin-projection. The restoration of spin symmetry of the reference by half-projection in a variation-after-projection scheme improves performance in situations where its unprojected counterpart fails due to spin contamination. The formalism of symmetry-adapted perturbation theory amends the situation of lacking an obvious choice for a zero-order Hamiltonian, resulting in a framework that performs well in recovering missing electron correlation.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Aiswarya M. Parameswaran, Anto James, Adil Aboobacker, Rotti Srinivasamurthy Swathi
Summary: This study addresses the challenges of extended conjugation and design of all-carbon neutral anion receptors. Using computations on anion-pi complexes of halide ions with graphynes, the researchers reveal the functional relevance of graphynes as anion receptors and assert that anion-pi interactions are not solely dominated by electrostatic interactions. Polarization components play a crucial role in governing the binding of anions to graphynes.
Article
Mathematics, Applied
Zhen-Hang Yang, Jing-Feng Tian
Summary: This paper proves the absolute monotonicity of functions involving the complete elliptic integral of the first kind, generalizing known results and presenting new inequalities.
JOURNAL OF MATHEMATICAL INEQUALITIES
(2021)
Article
Chemistry, Physical
Magnus W. D. Hanson-Heine
Summary: Spatially localized vibrational normal mode coordinates reduce the importance of calculating the full set of two-electron terms in the molecular electronic Schrodinger equation. Electron correlation and dispersion interactions become less significant when displacing remote atoms in vibrational self-consistent field calculations. Attenuation of the Coulomb operator indicates that two-electron terms between remote electrons become less important for describing mode-coupling terms between localized vibrational modes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Biochemistry & Molecular Biology
Yishan Chen, Lifeng Yao, Fan Wang
Summary: The dual binding behavior of metallylenes TH2 with selected Lewis acids and bases has been studied using a high-level quantum chemical method. Two types of tetrel-bonded complexes can be formed due to the ambiphilic character of TH2. The complexes exhibit different binding modes and strengths, with the type-A complexes acting as Lewis bases and type-B complexes acting as Lewis acids. The analysis of atomic interactions and energy decomposition provides insights into the nature of these complexes.
Article
Chemistry, Multidisciplinary
Yishan Chen, Lifeng Yao, Fan Wang
Summary: The study investigates the tetrel-bonded complexes formed between boron-substituted carbenes and TH3F (T = C, Si, Ge, Sn, Pb) using a high-level quantum chemical method. The binding sites of TH3F in the complexes are consistent with the positions of V-S,V-min points of the carbenes, and the -E-int values of the complexes generally increase with the increase of the -V-S,V-min values of the carbenes. The complexes can be categorized into type-I and type-II, with type-II complexes having more negative E-int values than type-I complexes.
STRUCTURAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Li Tang, Weihua Zhu
Summary: A series of new high-energy insensitive compounds were designed based on the RDX skeleton, with their properties analyzed and predicted using DFT. One compound with excellent performance was found to have superior detonation properties and lower impact sensitivity. The study demonstrates the potential for developing novel energetic compounds through incorporating intermolecular linkages in bicyclic or cage compounds based on the RDX framework.
Article
Chemistry, Organic
Vishal Jyoti Roy, Sudipta Raha Roy
Summary: We propose a carbonate anion-assisted photochemical method for C-X bond activation. By utilizing anion-pi interactions, aryl radicals can be generated from readily available aryl halides, which are then used in C-P and C-B bond formation reactions with high reactivity and broad functional group tolerance. Spectroscopic investigations and DFT studies are conducted to gain mechanistic insights. This cost-effective method eliminates the need for a photocatalyst and preactivation of the substrate for light-induced C-X bond activation.
Article
Chemistry, Physical
Laszlo Gyevi-Nagy, Mihaly Kallay, Peter R. Nagy
Summary: The study combines improved FNO and NAF cost-reducing methods with CCSD(T) implementations, achieving outstanding performance and expanding the applicability of the method to larger molecular systems, providing high-quality results.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Optics
H. Rivera-Rodriguez, R. Jauregui
Summary: This study explores the approximate and compact expressions of the electrostatic potential that determine the chemistry of trilobite and butterfly LRRM, indicating that even the prolate spheroidal monopole term can be used to describe general features of the potential at short distances. It is also demonstrated that the convergence of the multipole prolate spheroidal expansion is faster than that of its spherical analogue even at long separations allowing a perturbative description of the intermolecular interaction between two LRRM.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2021)
Article
Chemistry, Physical
Zheng Pei, Qi Ou, Yuezhi Mao, Junjie Yang, Aurelien de la Lande, Felix Plasser, Wanzhen Liang, Zhigang Shuai, Yihan Shao
Summary: Researchers have designed a TADF molecule m-Cz-BNCz that emits pure green light and achieved an external quantum efficiency of 27%. Through the use of advanced electronic structure analysis tools, they have identified the molecular design principles and potential applications for other TADF and functional dye molecules.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Review
Chemistry, Multidisciplinary
Dafei Yuan, Wuyue Liu, Xiaozhang Zhu
Summary: Organic conducting materials have shown great potential in the development of advanced electronic devices, but traditional chemical doping methods face challenges. Developing single-component organic conductors can effectively address issues such as low doping efficiency, changes in microstructure, and poor stability.
Article
Chemistry, Physical
Mohammad Reza Jangrouei, Agnieszka Krzeminska, Michal Hapka, Ewa Pastorczak, Katarzyna Pernal
Summary: This study focuses on the correct representation of the dispersion energy in molecular complexes with localized excitons. A new parametrization of the VV10 nonlocal correlation density functional is proposed to correct the CASSCF energy for the dispersion contribution. Numerical investigation is conducted for benzene, pyridine, and peptide complexes with localized excitons, and the results suggest that the creation of a localized exciton mainly affects the electrostatic component of the interaction energy in the complexes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Review
Chemistry, Physical
Cuc Kim Trinh, Nabiha Abdo
Summary: Research on small molecules-based optoelectronic devices has shown that improving device performance can be achieved by increasing the conjugation length in organic semiconductors, extending molecular ordering and intermolecular interactions through hydrogen bonding. However, solubility remains a challenge for the application of these materials, and cleavable protecting groups are used to address this issue.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Caio L. Firme
Summary: The local potential energy density model, LPE, exhibits high linearity with the supramolecular binding energy, SME, and can be used to predict the SME of various inter/intramolecular interactions. However, LPE is sensitive to dispersion and electrostatic components, with polarization component having a significant impact on its accuracy.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
R. Julian Azar, Paul Richard Horn, Eric Jon Sundstrom, Martin Head-Gordon
JOURNAL OF CHEMICAL PHYSICS
(2013)
Article
Chemistry, Physical
Piotr A. Pieniazek, Eric J. Sundstrom, Stephen E. Bradforth, Anna I. Krylov
JOURNAL OF PHYSICAL CHEMISTRY A
(2009)
Article
Chemistry, Multidisciplinary
Eric J. Sundstrom, Xinzheng Yang, V. Sara Thoi, Hemamala I. Karunadasa, Christopher J. Chang, Jeffrey R. Long, Martin Head-Gordon
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2012)
Article
Chemistry, Physical
Alex J. W. Thom, Eric J. Sundstrom, Martin Head-Gordon
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2009)
Article
Multidisciplinary Sciences
P. N. Perera, K. R. Fega, C. Lawrence, E. J. Sundstrom, J. Tomlinson-Phillips, Dor Ben-Amotz
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2009)