Search Results - "Mo, Yirong"

The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods by Mo, Yirong, Danovich, David, Shaik, Sason

“…Noncovalent interactions are ubiquitous and have been well recognized in chemistry, biology and material science. Yet, there are still recurring controversies…”
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Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory by Mo, Yirong, Bao, Peng, Gao, Jiali

“…An interaction energy decomposition analysis method based on the block-localized wavefunction (BLW-ED) approach is described. The first main feature of the…”
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Theoretical Analysis of the Rotational Barrier of Ethane by Mo, Yirong, Gao, Jiali

“…The understanding of the ethane rotation barrier is fundamental for structural theory and the conformational analysis of organic molecules and requires a…”
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Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods by Mo, Yirong, Danovich, David, Shaik, Sason

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The origins of the directionality of noncovalent intermolecular interactions by Wang, Changwei, Guan, Liangyu, Danovich, David, Shaik, Sason, Mo, Yirong

“…The recent σ‐hole concept emphasizes the contribution of electrostatic attraction to noncovalent bonds, and implies that the electrostatic force has an angular…”
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Heterochiral coupling to bilateral β-turn structured azapeptides bearing two remote chiral centers by Yan, Xiaosheng, Cao, Jinlian, Luo, Huan, Li, Zhao, Cao, Zexing, Mo, Yirong, Jiang, Yun-Bao

“…Enantioselective synthesis governed by chiral catalysts has been extensively developed, but that without any chiral auxiliaries or chiral catalysts is rare,…”
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Single-handed supramolecular double helix of homochiral bis(N-amidothiourea) supported by double crossed C−I···S halogen bonds by Yan, Xiaosheng, Zou, Kunshan, Cao, Jinlian, Li, Xiaorui, Zhao, Zhixing, Li, Zhao, Wu, Anan, Liang, Wanzhen, Mo, Yirong, Jiang, Yunbao

“…The natural DNA double helix consists of two strands of nucleotides that are held together by multiple hydrogen bonds. Here we propose to build an artificial…”
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A Critical Analysis on the Rotation Barriers in Butane by Mo, Yirong

“…As a textbook prototype for the introduction of steric hindrance in organic chemistry, the elucidation of the butane rotation barriers is fundamental for…”
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Electride‐Sponsored Radical‐Controlled CO2 Reduction to Organic Acids: A Computational Design by Qi, Mengyu, Tang, Chuankai, Zhou, Zhongjun, Ma, Fang, Mo, Yirong

“…Converting CO2 into high‐value chemicals has been regarded as an important solution for a sustainable low‐carbon economy. In this work, we have theoretically…”
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XMVB 2.0: A new version of Xiamen valence bond program by Chen, Zhenhua, Ying, Fuming, Chen, Xun, Song, Jinshuai, Su, Peifeng, Song, Lingchun, Mo, Yirong, Zhang, Qianer, Wu, Wei

“…Xiamen valence bond (XMVB), which is an ab initio nonorthogonal valence bond program, has been progressively developed and refined during the last 25 years. As…”
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Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD) by Zhang, Xin, Zhao, Yuan, Yan, Honggao, Cao, Zexing, Mo, Yirong

“…Extensive combined quantum mechanical (B3LYP/6‐31G*) and molecular mechanical (QM/MM) molecular dynamics simulations have been performed to elucidate the…”
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On the Nature of Blueshifting Hydrogen Bonds by Mo, Yirong, Wang, Changwei, Guan, Liangyu, Braïda, Benoît, Hiberty, Philippe C., Wu, Wei

“…The block‐localized wave function (BLW) method can derive the energetic, geometrical, and spectral changes with the deactivation of electron delocalization,…”
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Amino Acid Chiral Selection Via Weak Interactions in Stellar Environments: Implications for the Origin of Life by Famiano, Michael A., Boyd, Richard N., Kajino, Toshitaka, Onaka, Takashi, Mo, Yirong

“…Magnetochiral phenomena may be responsible for the selection of chiral states of biomolecules in meteoric environments. For example, the Supernova Amino Acid…”
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High entropy oxides: New superior supports for single atom catalysts by Tukur, Panesun, Tukur, Frank, Mo, Yirong, Yan, Qiangu, Dun, Chaochao, Wei, Jianjun

“…Single Atom catalyst (SAC), a new frontier in heterogeneous catalyst design has evolved as a novel strategy to resolve the cost puzzle hindering the commercial…”
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Computer-aided drug design: lead discovery and optimization by Xiang, Mingli, Cao, Yu, Fan, Wenjie, Chen, Lijuan, Mo, Yirong

“…Over the past decade, there have been remarkable advances in the area of computer-aided drug design (CADD), which has been applied at almost all stages in the…”
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Computational Study of CO2 Reduction Catalyzed by Iron(I) Complex at Different Spin States: Cooperativity of Hydrogen Bonding and Auxiliary Group Effect by Li, Yazhou, Lin, Xuhui, Ma, Fang, Mo, Yirong

“…To explore alternative approaches to the CO2 reduction to formate and provide an insight into the spin state effect on the CO2 reduction, we theoretically…”
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An Energetic Measure of Aromaticity and Antiaromaticity Based on the Pauling-Wheland Resonance Energies by Mo, Yirong, Schleyer, Paul von Ragué

“…Various criteria based on geometric, energetic, magnetic, and electronic properties are employed to delineate aromatic and antiaromatic systems. The recently…”
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Why Do Enolate Anions Favor O‑Alkylation over C‑Alkylation in the Gas Phase? The Roles of Resonance and Inductive Effects in the Gas-Phase SN2 Reaction between the Acetaldehyde Enolate Anion and Methyl Fluoride by Seitz, Christian G, Zhang, Huaiyu, Mo, Yirong, Karty, Joel M

“…Contributions by resonance and inductive effects toward the net activation barrier were determined computationally for the gas-phase SN2 reaction between the…”
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XMVB: A program for ab initio nonorthogonal valence bond computations by Song, Lingchun, Mo, Yirong, Zhang, Qianer, Wu, Wei

“…An ab initio nonorthogonal valence bond program, called XMVB, is described in this article. The XMVB package uses Heitler–London–Slater–Pauling (HLSP)…”
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Why Cyclooctatetraene Is Highly Stabilized: The Importance of “Two-Way” (Double) Hyperconjugation by Wu, Judy I, Fernández, Israel, Mo, Yirong, Schleyer, Paul von Ragué

“…Despite its highly nonplanar geometry, the tub-shaped D 2d cyclooctatetraene (COT) minimum is far from being an unconjugated polyene model devoid of important…”
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