Works matching DE "WATER clusters"

Results: 424

Hydrated Electrons in Phase-Matching Generation of Second-Order Stokes X-Waves in Water.

Published in:

Molecules, 2025, v. 30, n. 9, p. 1969, doi. 10.3390/molecules30091969

By:

Chen, Xinxin;
Zhou, Qing;
Wang, Zhongyang

Publication type:

Article

The Common Concept of Anticooperativity Among Molecules Is Fundamentally Flawed, Based on Novel and Unified Molecular-Wide and Electron Density (MOWeD) Concept of Chemical Bonding.

Published in:

Molecules, 2025, v. 30, n. 9, p. 1944, doi. 10.3390/molecules30091944

By:

Cukrowski, Ignacy;
Zaaiman, Stéfan;
Hussain, Shahnawaz

Publication type:

Article

Molecular‐Dynamics Modeling of Nafion Membranes.

Published in:

Macromolecular Symposia, 2022, v. 405, n. 1, p. 1, doi. 10.1002/masy.202100212

By:

Sengupta, Soumyadipta;
Pant, Rakesh;
Venkatnathan, Arun;
Lyulin, Alexey V.

Publication type:

Article

Diiron(IV)‐Oxo Species and Water Oxidation: How Crucial is Electronic Cooperativity?

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 17, p. 1, doi. 10.1002/chem.202404684

By:

Sharma, Sunita;
Rajaraman, Gopalan

Publication type:

Article

A Computational Study of Reactions with Boric Acid Aimed to Promote the Utilization of Lignin.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 63, p. 1, doi. 10.1002/chem.202401789

By:

Wu, Yu‐Chung;
Yu, Chin‐Hui

Publication type:

Article

Multifunctional Roles of Clathrate Hydrate Nanoreactors for CO2 Reduction.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 62, p. 1, doi. 10.1002/chem.202302253

By:

Huang, Haibei;
Xue, Lijuan;
Bu, Yuxiang

Publication type:

Article

Hydration Rearrangement in the 4‐Aminobenzonitrile−(H2O)2 Cluster Induced by Photoionization: The Effect of Solvent‐Solvent Interactions.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 44, p. 1, doi. 10.1002/chem.202301128

By:

Matsuno, Risako;
Dopfer, Otto;
Fujii, Masaaki;
Miyazaki, Mitsuhiko

Publication type:

Article

Conserved residue PsaB-Trp673 is essential for high-efficiency electron transfer between the phylloquinones and the iron-sulfur clusters in Photosystem I.

Published in:

Photosynthesis Research, 2021, v. 148, n. 3, p. 161, doi. 10.1007/s11120-021-00839-x

By:

Kurashov, Vasily;
Milanovsky, George;
Luo, Lujun;
Martin, Antoine;
Semenov, Alexey Yu.;
Savikhin, Sergei;
Cherepanov, Dmitry A.;
Golbeck, John H.;
Xu, Wu

Publication type:

Article

Water oxidation in photosystem II.

Published in:

Photosynthesis Research, 2019, v. 142, n. 1, p. 105, doi. 10.1007/s11120-019-00648-3

By:

Lubitz, Wolfgang;
Chrysina, Maria;
Cox, Nicholas

Publication type:

Article

Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03005-9

By:

Ben Amor, Nadia;
Konate, Salimata;
Simon, Aude

Publication type:

Article

Study of the hydrogen evolution properties of cluster ConMoS (n = 1–5) using density functional theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02943-0

By:

Wang, Zhi-Yao;
Fang, Zhi-Gang;
Wang, Jie;
Mao, Zhi-Long;
Hou, Qian-Qian;
Wu, Ting-Hui;
Zheng, Xin-Xi;
Song, Jia

Publication type:

Article

MP2 study of the adsorption of CO2 onto the water monomer, dimer and trimer.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02942-1

By:

Lawson, Daniel B.;
Pappas, Jordan

Publication type:

Article

Effects of multi-atom doping into Pt13 cluster using Ab initio method.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02908-3

By:

Arunachalam, B.;
Manavalan, R.;
Gopalakrishnan, N.

Publication type:

Article

Impact of nuclear quantum effects on the 13C nuclear shielding of linear carboxylates in water.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02894-6

By:

Louisnard, Fernand;
Mineva, Tzonka;
Cuny, Jérôme

Publication type:

Article

Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02878-6

By:

Yusef Buey, Maysa;
Mineva, Tzonka;
Rapacioli, Mathias

Publication type:

Article

A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-022-02865-x

By:

Guo, Senqi;
Zhu, Chun;
Chen, Guoqing;
Gu, Jiao;
Ma, Chaoqun;
Gao, Hui;
Li, Lei;
Zhang, Ye;
Li, Xiaolin;
Wang, Zirui;
Wei, Yitao;
Wang, Guoyu;
Shen, Jialu

Publication type:

Article

X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 12, p. 1, doi. 10.1007/s00214-021-02859-1

By:

Pettersson, Lars G. M.;
Takahashi, Osamu

Publication type:

Article

Diagonalization-free self-consistent field approach with localized molecular orbitals.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02850-w

By:

Villalobos-Castro, J.;
Köster, A. M.

Publication type:

Article

Preface to the special collection in honor of Fernand Spiegelman.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02826-w

By:

Calvo, Florent;
Salahub, Dennis R.

Publication type:

Article

Electronic excited states of benzene in interaction with water clusters: influence of structure and size: Time dependent density functional theory vs multireference wavefunction approaches.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02764-7

By:

Ben Amor, Nadia;
Michoulier, Eric;
Simon, Aude

Publication type:

Article

Benchmark studies on protonated benzene (BZH+) and water (Wn, n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 9, p. N.PAG, doi. 10.1007/s00214-020-02660-6

By:

Maiyelvaganan, K. Rudharachari;
Ravva, Mahesh Kumar;
Prakash, Muthuramalingam;
Subramanian, Venkatesan

Publication type:

Article

Mechanism of hydrogen generation on stable Mo-edge of 2H-MoS2 in water from density functional theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 6, p. 1, doi. 10.1007/s00214-020-02614-y

By:

Han, Yan-Xia;
Kong, Chao;
Yan, Pen-Ji

Publication type:

Article

Catalytic ethylene oxidation by Cu–Au core–shell nanoclusters: a computational study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2575-2

By:

Tseng, Jo-Yi;
Chen, Hsin-Tsung

Publication type:

Article

Structures and vertical detachment energies of water cluster anions (H2O)n− with n = 6–11.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2567-2

By:

Shi, Ruili;
Zhao, Zhi;
Liang, Xiaoqing;
Su, Yan;
Sai, Linwei;
Zhao, Jijun

Publication type:

Article

Assessing realistic binding energies of some essential interstellar radicals with amorphous solid water: A fully quantum chemical approach.

Published in:

Astronomy & Astrophysics / Astronomie et Astrophysique, 2024, v. 690, p. 1, doi. 10.1051/0004-6361/202451642

By:

Sil, M.;
Roy, A.;
Gorai, P.;
Nakatani, N.;
Shimonishi, T.;
Furuya, K.;
Inostroza-Pino, N.;
Caselli, P.;
Das, A.

Publication type:

Article

Computer study of methane adsorption by water clusters.

Published in:

High Temperature, 2013, v. 51, n. 3, p. 369, doi. 10.1134/S0018151X13020065

By:

Galashev, A.;
Rakhmanova, O.

Publication type:

Article

Molecular dynamics simulation of adsorption of ozone and nitrate ions by water clusters.

Published in:

High Temperature, 2012, v. 50, n. 2, p. 204, doi. 10.1134/S0018151X12010051

By:

Galashev, A.

Publication type:

Article

基于高频水平机械扫描式声呐图像的海水网箱养殖卵形鲳鲹数量估算方法.

Published in:

South China Fisheries Science, 2024, v. 20, n. 5, p. 113, doi. 10.12131/20240042

By:

胡家祯;
孙佳龙;
黄小华;
朱国豪;
陶启友;
袁太平;
李根;
庞国良;
胡昱;
栗铭阳

Publication type:

Article

Study of morphological characteristics on hydrophilicity‐enhanced SiO2/Nafion composite membranes by using multimode atomic force microscopy.

Published in:

International Journal of Energy Research, 2019, v. 43, n. 9, p. 4157, doi. 10.1002/er.4528

By:

Son, Byungrak;
Oh, Kwangjin;
Park, Sam;
Lee, Tae‐Gwan;
Lee, Dong Ha;
Kwon, Osung

Publication type:

Article

Indoor ozone/human chemistry and ventilation strategies.

Published in:

Indoor Air, 2019, v. 29, n. 6, p. 913, doi. 10.1111/ina.12594

By:

Salvador, Christian Mark;
Bekö, Gabriel;
Weschler, Charles J.;
Morrison, Glenn;
Le Breton, Michael;
Hallquist, Mattias;
Ekberg, Lars;
Langer, Sarka

Publication type:

Article

Research of Water Molecules Cluster Structuring during Haberlea rhodopensis Friv. Hydration.

Published in:

Plants (2223-7747), 2022, v. 11, n. 19, p. 2655, doi. 10.3390/plants11192655

By:

Ignatov, Ignat;
Huether, Fabio;
Neshev, Nikolai;
Kiselova-Kaneva, Yoana;
Popova, Teodora P.;
Bankova, Ralitsa;
Valcheva, Nedyalka;
Ignatov, Alexander I.;
Angelcheva, Mariana;
Angushev, Ivan;
Baiti, Sadek

Publication type:

Article

Water in zeolite L and its MOF mimic.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2019, v. 234, n. 7/8, p. 495, doi. 10.1515/zkri-2018-2153

By:

Fois, Ettore;
Tabacchi, Gloria

Publication type:

Article

Experimental investigations of underwater laser propulsion microspheres based on a tapered fiber propulsion system.

Published in:

Applied Physics B: Lasers & Optics, 2022, v. 128, n. 11, p. 1, doi. 10.1007/s00340-022-07915-7

By:

Li, Hanyang;
He, Yichen;
Zhou, Gaoqian;
Ge, Yang

Publication type:

Article

On the origin of the changes in color of Ag/Al2O3 catalysts during storage.

Published in:

Research on Chemical Intermediates, 2019, v. 45, n. 12, p. 5877, doi. 10.1007/s11164-019-04007-8

By:

Chaieb, Tesnim;
Brouri, Dalil;
Casale, Sandra;
Krafft, Jean-Marc;
da Silva, Tiago;
Thomas, Cyril;
Delannoy, Laurent;
Louis, Catherine

Publication type:

Article

Keto-anthraquinone covalent organic framework for H2O2 photosynthesis with oxygen and alkaline water.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-47023-y

By:

Zhang, Xiangcheng;
Cheng, Silian;
Chen, Chao;
Wen, Xue;
Miao, Jie;
Zhou, Baoxue;
Long, Mingce;
Zhang, Lizhi

Publication type:

Article

Identification of a common ice nucleus on hydrophilic and hydrophobic close-packed metal surfaces.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-41436-x

By:

Chen, Pengcheng;
Xu, Qiuhao;
Ding, Zijing;
Chen, Qing;
Xu, Jiyu;
Cheng, Zhihai;
Qiu, Xiaohui;
Yuan, Bingkai;
Meng, Sheng;
Yao, Nan

Publication type:

Article

Nanopore-Level Wood-Water Interactions—A Molecular Simulation Study.

Published in:

Forests (19994907), 2021, v. 12, n. 3, p. 356, doi. 10.3390/f12030356

By:

Shi, Jingbo;
Avramidis, Stavros

Publication type:

Article

Bound Water Content and Pore Size Distribution of Thermally Modified Wood Studied by NMR.

Published in:

Forests (19994907), 2020, v. 11, n. 12, p. 1279, doi. 10.3390/f11121279

By:

Cai, Chenyang;
Zhou, Fanding;
Cai, Jiabin

Publication type:

Article

Exploration of the Existence Forms and Patterns of Dissolved Oxygen Molecules in Water.

Published in:

Nano-Micro Letters, 2024, v. 16, n. 1, p. 1, doi. 10.1007/s40820-024-01427-z

By:

Yuan, Hewei;
Zhang, Yaozhong;
Huang, Xiaolu;
Zhang, Xiwu;
Li, Jinjin;
Huang, Yufeng;
Li, Kun;
Weng, Haotian;
Xu, Yang;
Zhang, Yafei

Publication type:

Article

Ensemble completeness in conformer sampling: the case of small macrocycles.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00524-0

By:

Seep, Lea;
Bonin, Anne;
Meier, Katharina;
Diedam, Holger;
Göller, Andreas H.

Publication type:

Article

Thresholds and critical exponents of explosive bond percolation on the square lattice.

Published in:

International Journal of Modern Physics C: Computational Physics & Physical Computation, 2022, v. 33, n. 7, p. 1, doi. 10.1142/S0129183122500966

By:

Wu, Qianqian;
Wang, Junfeng

Publication type:

Article

Cover Feature: Molecular Mechanism of the Mononuclear Copper Complex‐Catalyzed Water Oxidation from Cluster‐Continuum Model Calculations (ChemSusChem 7/2022).

Published in:

ChemSusChem, 2022, v. 15, n. 7, p. 1, doi. 10.1002/cssc.202200359

By:

Wu, Peng;
Yan, Shengheng;
Fang, Wenhan;
Wang, Binju

Publication type:

Article

Molecular Mechanism of the Mononuclear Copper Complex‐Catalyzed Water Oxidation from Cluster‐Continuum Model Calculations.

Published in:

ChemSusChem, 2022, v. 15, n. 7, p. 1, doi. 10.1002/cssc.202102508

By:

Wu, Peng;
Yan, Shengheng;
Fang, Wenhan;
Wang, Binju

Publication type:

Article

Evaluation of Manganese Cubanoid Clusters for Water Oxidation Catalysis: From Well‐Defined Molecular Coordination Complexes to Catalytically Active Amorphous Films.

Published in:

ChemSusChem, 2021, v. 14, n. 21, p. 4741, doi. 10.1002/cssc.202101451

By:

Hosseinmardi, Soosan;
Scheurer, Andreas;
Heinemann, Frank W.;
Kuepper, Karsten;
Senft, Laura;
Waldschmidt, Pablo;
Ivanović‐Burmazović, Ivana;
Meyer, Karsten

Publication type:

Article

Water in Protic Ionic Liquid Electrolytes: From Solvent Separated Ion Pairs to Water Clusters.

Published in:

ChemSusChem, 2021, v. 14, n. 16, p. 3315, doi. 10.1002/cssc.202100660

By:

Gehrke, Sascha;
Ray, Promit;
Stettner, Timo;
Balducci, Andrea;
Kirchner, Barbara

Publication type:

Article

Methyl formate synthesis via SNAcyl esterification on interstellar ice mantles.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06310-1

By:

Bovolenta, Giulia M.;
Vogt-Geisse, Stefan

Publication type:

Article

A computational study of H-bonded networks in cyclic water clusters, (H2O)n (n = 3–12).

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05856-w

By:

Zeinalipour-Yazdi, Constantinos D.

Publication type:

Article

Interaction of glycine with Li+ in the (H2O)n (n = 0–8) clusters.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05663-9

By:

Li, Yuan-Yi;
Li, Ren-Zhong;
Wang, Xin-Yu

Publication type:

Article

Hydrogen bonding guest-water interactions in pinacolone, tert-butyl amine, and tert-butylmethyl ether: a theoretical study on energetics, structure, and topological +.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05519-2

By:

Maşlakcı, Zafer

Publication type:

Article

Mechanistic insight into the tautomerization of histidine initiated by water-catalyzed N–H and C–H cleavages.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05222-8

By:

Zhu, Xueying;
Chen, Zijiao;
Ai, Hongqi

Publication type:

Article