物理化学进展
Journal of Advances in Physical Chemistry
物理化学进展
物理化学进展
Journal of Advances in Physical Chemistry
《物理化学进展》 是开放获取期刊，主要刊登化学学科物理化学领域具有原创性实验和基础理论研究的学术论文、成果报道及评述。本刊支持思想创新、学术创新，倡导科学，繁荣学术，集学术性、思想性为一体，旨在给世界范围内的科学家、学者、科研人员提供一个传播、分享和讨论物理化学领域内不同方向问题与发展的交流平台。
ISSN Print: 2168-6122
ISSN Online: 2168-6130
编辑邮箱: japc@hanspub.org   微信号：hans-chenchen
Website: https://www.hanspub.org/journal/JAPC.html
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[1] Two new amino acid derivatives as green corrosion inhibitors against Q235 steel in HCl solution: Experimental and theoretical investigations
2025
[2] From Ih-Lu@ Ge20− monomers to 2D planar assemblies: DFT-unveiled bonding evolution via 5d-4p hybridization and electron redistribution
2025
[3] Theoretical Investigation of the structure and Raman scattering properties of Hoogsteen-and Watson-Crick-type Adenine-Thymine base pair
2025
[4] Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization
2025
[5] Theoretical insights on the extraction separation of Am (III)/Eu (III) based on four different nitrogen-containing symmetrical coordination skeleton ligands
2025
[6] Exploring the Metal‐Centered Reactivity of Isomeric, N‐Bridged Biscyclometalated Platinum(II) Complexes
2025
[7] Mechanistic insights into Ni–Al co-catalyzed alkyne carbophosphination enabled by C–P bond activation
2025
[8] Highly efficient NIR-Ⅱ window photoluminescence up to 1000 nm using heteroatomic fused-ring radicals
2025
[9] New insight into linear substituents influencing electrooxidation treatment of sulfonamide antibiotics: Linking kinetics, pathways, toxicity, and active species with …
2025
[10] Synthesis and study of bistriazolyl-pyrazines as new ligands for An/Ln separations
2025
[11] Quantum chemistry study on the influence of alkyl substituent number on the coordination ability of bonded atoms in collectors
2025
[12] Theoretical analysis of the characteristics of a BeMgCu 4 cluster and its implications for CO 2 activation
2025
[13] Constructing a cascade catalytic strategy with base metals for hydrodeoxygenation of lignin derivatives
2025
[14] What determines the Th/U atom positions inside fullerenes?
2025
[15] Exploring the mechanism of Ni-catalyzed four-component carbonylation of alkenes and ethers using density functional theory
2025
[16] Hydroxymethanesulfonate formation accelerated at the air-water interface by synergistic enthalpy-entropy effects
2025
[17] Density functional theory study on the microscopic mechanism of NO2 adsorption and reduction by potassium-doped biochar: the key role of the active sites
2025
[18] Enhancing the catalytic activity of aluminum oxide for permanganate oxidation of phenols by N-doping and hydration
2025
[19] Exploring graphitic carbon nitride as novel drug delivery system for hesperetin (anticancer drug): Insights from dft calculations and molecular dynamics simulations
2025
[20] Aurophilic interaction-based aggregation of gem-digold(I) aryls towards high spin-orbit coupling and strong phosphorescence
2025
[21] Antimicrobial polymer-based zeolite imidazolate framework composite membranes for uranium extraction from wastewater and seawater
2025
[22] Tunable multi-electron redox polyoxometalates for decoupled water splitting driven by sunlight
2025
[23] Electrocatalytic activation of permanganate as a highly efficient advanced oxidation strategy for water purification
2024
[24] Infrared Photodissociation Spectroscopy of Mass-Selected Dinuclear Transition Metal Boride Carbonyl Cluster Cations
2024
[25] Inhibition of silicon-based anode interfacial volume expansion behavior by 1, 3, 6-hexane trinitrile additive via induced interfacial solvation effect
2024
[26] Electronic-rich large conjugated molecules dispersing through ionic liquid solution process for fluorescent detection of iodine gas
2024
[27] FeTiO3/TiO2 heterojunction for the electrocatalytic and photo-assisted electrocatalytic reduction of nitric oxide into ammonia
2024
[28] Binding of thymine and Molybdenocene dichloride anticancer agent: A DFT investigation
2024
[29] Exploring enhanced CFC gas adsorption on Pt decorated graphene-modified sheets: A density functional theory investigation
2024
[30] A Theoretical Study on the Influence of Five-and Six-Membered N-Heterocyclic Ring Side Chains of the N-Donor Extractants on Am (III)/Eu (III) Extraction and …
2024
[31] An approach to the resolution of dispute on collective atomic interactions
2024
[32] A comparative study of total and partial ionization cross sections, branching ratios and fragmentation patterns of XH4 (X= C, Si, Ge, Sn, Pb)
2024
[33] Crystalline confinement leads to broadening of absorption spectra through activated spin-forbidden transitions in Alq 3-Irppy 2 acac engineered crystals
2024
[34] Formation of Delocalized Linear M–B–M Covalent Bonds: A Combined Experimental and Theoretical Study of BM2(CO)8+ (M = Co, Rh, Ir) Complexes
2024
[35] The Role of the Lowest Excited Triplet State in Defining the Rate of Photoaquation of Hexacyanometalates
2024
[36] N-Heterocyclic Carbene-Au(I)-Phosphine Complexes: Characterization, Theoretical Structure Analysis, and Anti-Cancer Properties
2024
[37] Unraveling Meso-Substituent Steric Effects on the Mechanism of Hydrogen Evolution Reaction in NiII Porphyrin Hydrides Using DFT Method
2024
[38] Theoretical study of the ability of symmetric and asymmetric N-donor ligands to separate Am (III) and Eu (III) and the bonding nature
2024
[39] The Interactions between Ionic Liquids and Lithium Polysulfides in Lithium–Sulfur Batteries: A Systematic Density Functional Theory Study
2024
[40] New 2-amino-[1, 3] thiazolo [3, 2-b][1, 2, 4] triazol-7-ium hexabromotellurates: Experimental and computational structural studies
2024
[41] Modulated charge transport and device functionality in dual-state molecular junctions
2024
[42] Reaction Mechanism of 2-Amido-2-Aminoacetic Acid Formation From Iminoacetic Acid and Amide-A Comparative DFT Study
2024
[43] A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024
[44] Quasi-open Cu(i) sites for efficient CO separation with high O2/H2O tolerance
2024
[45] Mitigating volume expansion of silicon-based anode through interfacial engineering based on intermittent discharge strategy
2024
[46] Direct determination of absolute radical quantum yields in hydroxyl and sulfate radical-based treatment processes
2024
[47] Why •CF2H is nucleophilic but •CF3 is electrophilic in reactions with heterocycles
2024
[48] Electron-hole analysis of Phe electron excitation characteristics under implicit H2O solvent
2024
[49] Study on ESIPT process of fluorescence probe BT-ITC for detecting H2S in DMF/H2O mixed solution
2024
[50] Elucidating the Mechanism of Simultaneous Activation of CH4 and CO2 Mediated by Single Group 10 Metal Anions in Gas Phase
2023
[51] Stereochemistry of the Reactions between Palladacycle Complexes and Primary Alkyl Iodides
2023
[52] Catalytic activation via π-backbonding in halogen bonds
2023
[53] Mononuclear half-sandwich nd7 metallo drug complexes based on bidentate N∩ N dendritic scaffolds: DFT (B3LYP; BP86 and B3PW91) examination
2023
[54] Structural Characterization, DFT Analysis and Catalysis by Highly Active Cationic Fe (II)‐Cu (I) Complexes in the Green Synthesis of Triazoles in Water
2023
[55] Theoretical Investigations on the Agostic Interactions of the Molybdenum and Manganese Complexes
2023
[56] Theoretical Study on the Mechanism of the Hydrogenation of Azo (N═ N) Bonds to Amines Catalyzed by Manganese
2023
[57] Isotope Effects on XH···C20 (X = F, Cl, Br) Systems: A Quantum Chemistry Approach
2023
[58] Mitigation of the toxicity of capsaicin on anaerobic codigestion of food waste and waste activated sludge using calcium peroxide: a comprehensive analysis using …
2023
[59] Yttrium separation by phosphorylcarboxylic acid and the underlying tetrad effect along lanthanide unveiled from different microscopic interactions
2023
[60] Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions
2023
[61] Dynamic Metastable Characteristics of Carbon Cages Embedded with Er2C2
2023
[62] A lithium cycloparaphenylene as an emerging second-order non-linear optical molecular switch
2023
[63] Insight into the shear stability of the polymer-metal complexes: Experiment and density functional theory studies
2023
[64] PCM, ETS-NOCV, and CDA investigations of interactions of a Cycloplatinated Thiosemicarbazone as antiparasitic and antitumor agents with C20 nano-cage
2023
[65] DFT Investigation on the Complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as Recognition Hosts with Trichloroethylene
2023
[66] Electronic structures of zwitterionic and protonated forms of glycine betaine in water: Insights into solvent effects from ab initio simulations
2023
[67] Insight into the evolution upon ionization from tin-oxo cage photoresist and counterions by DFT calculation
2023
[68] Computational study of the photophysical properties and electronic structure of iridium (iii) photosensitizer complexes with electron-withdrawing groups
2023
[69] Theoretical Study on the Coordination and Separation Capacity of Macrocyclic N-Donor Extractants for Am (III)/Eu (III)
2023
[70] Molecular structures of 1-hydroxyethane-1, 1-diphosphonic acid for removing calcium sulfate scale under different pH conditions
2023
[71] Why does thionating a carbonyl molecule make it a better electron acceptor?
2023
[72] Accelerated screening and assembly of promising MOFs with open Cu sites for isobutene/isobutane separation using a data-driven approach
2023
[73] Structural evolution of carbon foam and its effect on polypyrrole/carbon foam composite electrodes in supercapacitors
2023
[74] Regulating through space charge transfer in thermally activated delayed fluorescence molecules via donor architectures: theoretical perspective and molecular design
2023
[75] Investigation on Gold–Ligand interaction for complexes from gold leaching: A DFT study
2023
[76] Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage
2023
[77] Introduction of metal coordination bonds into conjugated polymers to increase carrier mobility and stretchability
2023
[78] Constructing Z-scheme AuAg@ δ-Bi2O3/BiOBr multi-heterojunction for efficient photocatalytic removal of dye, antibiotic and heavy metal ions: Performance and …
2023
[79] A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer
2023
[80] Multi-targeted fluorescent probes for detection of Zn (II) and Cu (II) ions based on ESIPT mechanism
2023
[81] Improving toleration of volume expansion of silicon-based anode by constructing a flexible solid-electrolyte interface film via lithium difluoro (bisoxalato) phosphate …
2022
[82] Synthesis and investigations of reactive properties, photophysical properties and biological activities of a pyrazole-triazole hybrid molecule
2022
[83] Synthesis and characterization of Pd/NHC F complexes with fluorinated aryl groups
2022
[84] Classical vs. non-classical cyclometalated Pt (II) complexes
2022
[85] [3 + 2]-Cycloadditions with Porphyrin β,β′-Bonds: Theoretical Basis of the Counterintuitive meso-Aryl Group Influence on the Rates of Reaction
2022
[86] Correlating the orbital overlap area and vibrational frequency shift of an isocyanide moiety adsorbed on Pt and Pd covered Au (111) surfaces
2022
[87] Exploring the Photophysics of a Zn2+ Fluorescence Sensor and Its Sensing Mechanism
2022
[88] Delocalized bond in OX2 (X=halogen) molecules
2022
[89] Adjusting the solvation structure with tris (trimethylsilyl) borate additive to improve the performance of LNCM half cells
2022
[90] Heterospin frustration in a metal-fullerene-bonded semiconductive antiferromagnet
2022
[91] In-Depth Study of Heavy Metal Removal by an Etidronic Acid-Functionalized Layered Double Hydroxide
2022
[92] Live long and phosphor: extending absorptive cross-sections and excited-state lifetimes through benzannulation
2022
[93] A molecular switch via chemisorption of the Au6 cluster by cyclo [18] carbon: utilization of an external electric field
2022
[94] Growth direction dependent separate-channel charge transport in the organic weak charge-transfer co-crystal of anthracene–DTTCNQ
2022
[95] DFT-D4 Insight into the Inclusion of Amphetamine and Methamphetamine in Cucurbit [7] uril: Energetic, Structural and Biosensing Properties
2021
[96] Density Functional Theory Study of Ultrashort Metal− Metal Distances in Diberyllium Complexes Bearing Carbene Ligands
2021
[97] Insights into N-Coordinated Bimetallic Site Synergy during NO Selective Catalytic Reduction by CO
2021
[98] Reactivity properties and adsorption behavior of a triazole derivative–DFT and MD simulation studies
2021
[99] Tuning the hyperconjugative aromaticity in Au (iii)-substituted indoliums
2021
[100] Cationic yet Stronger Donor: A Surprising Partner Effect and the Partner Strategy in Accelerating a Pincer-Co Catalyzed Nitrile Hydroboration Reaction
2021
[101] Computational Study of Photochemical Relaxation Pathways of Platinum (II) Complexes
2021
[102] EDA, CDA and QTAIM Investigations in the (para-C5H4X) Ir (PH3) 3 Iridabenzene Complexes
2021
[103] Highly efficient near-infrared thermally activated delayed fluorescence molecules via acceptor tuning: theoretical molecular design and experimental verification
2021
[104] Inclusion complexation of chloroquine with α and β-cyclodextrin: Theoretical insights from the new B97-3c composite method
2021
[105] Analyzing the Mechanism of Functional Groups in Phosphate Additives on the Interface of LiNi0.8Co0.15Al0.05O2 Cathode Materials
2021
[106] Computational Insights into Different Mechanisms for Ag‐, Cu‐, and Pd‐Catalyzed Cyclopropanation of Alkenes and Sulfonyl Hydrazones
2021
[107] Mechanism of transition metal cluster catalysts for hydrogen evolution reaction
2021
[108] Modeling the DFT structural and reactivity studies of a pyrimidine-6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity
2021
[109] The influence of the shape and configuration of sensitizer molecules on the efficiency of DSSCs: a theoretical insight
2021
[110] Substituted aromatic pentaphosphole ligands–a journey across the p-block
2021
[111] Combined experimental and theoretical study on photoionization cross sections of benzonitrile and o/m/p-cyanotoluene
2021
[112] Computational study of the electrostatic potential and charges of multivalent ionic liquid molecules
2021
[113] Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study
2021
[114] Phosphorus deficiency promoted hydrolysis of organophosphate esters in plants: Mechanisms and transformation pathways
2021
[115] Catalytic activation via π–backbonding in halogen bonds?
2021
[116] On the CN−⋯ K coordination modes in K n [M 6− n (CN) 6]· x H 2 O: first evidence of CN−⋯ K electron-deficient bonding
2021
[117] DFT/B3LYP and BP86 examination of mononuclear half-sandwich nd7 metallo drug complexes based on N∩ O dendritic scaffolds
2021
[118] Quantum‐chemical calculations on the slippage of cyclopentadienyl and indenyl ligands in the (η3‐dienyl)Ir(PX3)3; (X = H, F, Cl, Me) complexes
2021
[119] Calculations and analyses of molecular features and properties of nitrogen/carbon tetrafluoride mixture
2021
[120] Structures and spectroscopic properties of low-energy candidate structures for toluene-(H2O) n (n= 1–10) clusters
2021
[121] Theoretical Investigations on the Excited-State Dynamics of an Al3+ Fluorescence Sensor
2020
[122] A Raman study on the intracluster interactions of aminothiophenol‐protected Ag7 clusters—Photo‐assisted N─N coupling reaction of the ligand
2020
[123] Adsorptive removal of diclofenac sodium from aqueous solution by magnetic COF: Role of hydroxyl group on COF
2020
[124] Co-effects of the electron transfer and intersystem crossing on the photophysics of a phenothiazine based Hg2+ sensor
2020
[125] Computational Study of Photocatalytic CO2 Reduction by a Ni(II) Complex Bearing an S2N2-Type Ligand
2020
[126] Density functional theory studies on cytosine analogues for inducing double-proton transfer with guanine
2020
[127] Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3, 4-dichlorophenyl) thiourea
2020
[128] Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools
2020
[129] Photodegradation of Seven Bisphenol Analogues by Bi5O7I/UiO-67 Heterojunction: Relationship between the Chemical Structures and Removal Efficiency
2020
[130] Probing Solute-Solvent Interactions of Transition Metal Complexes Using L-Edge Absorption Spectroscopy
2020
[131] Quinoline derivatives as possible lead compounds for anti-malarial drugs: spectroscopic, DFT and MD study
2020
[132] Seeded-growth preparation of high-performance Ni/MgAl2O4 catalysts for tar steam reforming
2020
[133] Strong chemisorption of E2H2 and E2H4 (E?=?C, Si) on B12N12 nano-cage
2020
[134] Structure, Bonding and Spectroscopic characterization of Yttrium (III) Octanoyl-aminocarboxylates Complexes: A DFT Study
2020
[135] Switching Xe/Kr adsorption selectivity in modified SBMOF-1: a theoretical study
2020
[136] mwfn: A strict, concise and extensible format for electronic wavefunction storage and exchange
2020
[137] Analysis of Bonding Properties of Osmabenzyne in the Ground State (S0) and Excited Singlet (S1) State: A Quantum-Chemical Calculation
2020
[138] B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes
2020
[139] B3LYP. M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes
2020
[140] A facile method to synthesize water-soluble Pd8 nanoclusters unraveling the catalytic mechanism of p-nitrophenol to p-aminophenol
2019
[141] Aluminum cluster for CO and O2 adsorption
2019
[142] Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach
2019
[143] Electron transfer and intersystem crossing triggered fluorescence quenching detection of mercury ions
2019
[144] Elucidation of key factors in nickel-diphosphines catalyzed isomerization of 2-methyl-3-butenenitrile
2019
[145] Furthering the reaction mechanism of cationic vanadium clusters towards oxygen
2019
[146] Palladium (II) and platinum (II) pyrrolate-quinoline-imine chloro-complexes by metal-assisted condensation reactions
2019
[147] R 型半胱氨酸体系电荷转移百分数的理论计算
2019
[148] Spectroscopic, antimicrobial and computational study of novel benzoxazole derivative
2019
[149] Unusual near infrared (NIR) fluorescent palladium (II) macrocyclic complexes containing M–C bonds with bioimaging capability
2019
[150] 基于分子轨道隐式溶剂 H2O 下苏氨酸的电荷转移
2019
[151] 基于原子电荷计算隐式溶剂下的甲硫氨酸电荷转移
2019
[152] 苯丙氨酸体系片段 CDA 及轨道相互作用
2019
[153] 苯丙氨酸电荷转移百分数的理论计算
2019
[154] An ab initio study on coinage atom-inserted cyanide/isocyanide: XMCN/XMNC (M= coinage atoms; X= halogen)
2018
[155] Charge transfer interactions of pyrazine with Ag 12 clusters towards precise SERS chemical mechanism
2018
[156] Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative
2018
[157] Computation Revealed Mechanistic Complexity of Low-Valent Cobalt-Catalyzed Markovnikov Hydrosilylation
2018
[158] Controlling the spin state of diphenylcarbene via halogen bonding: A theoretical study
2018
[159] Distribution of the unpaired electron in neutral bis (phthalocyaninato) yttrium double-deckers: An experimental and theoretical combinative investigation
2018
[160] Esterification of Aryl and Alkyl Amides Enabled by Tailor-Made and Proposed Nickel Catalyst: Insights from Theoretical Investigation
2018
[161] Most favorable cumulenic structures in iron-capped linear carbon chains are short singlet odd-carbon dications: a theoretical view
2018
[162] Specificity of amino acid–aluminum cluster interaction and subsequent oxygen activation by the above complex
2018
[163] Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N, N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug
2018
[164] Strong Fluorescent Lanthanide Salen Complexes: Photophysical Properties, Excited-State Dynamics, and Bioimaging
2018
[165] Theoretical Mechanistic Study of Nickel (0)/Lewis Acid Catalyzed Polyfluoroarylcyanation of Alkynes: Origin of Selectivity for C–CN Bond Activation
2018
[166] Vibrational and electronic absorption spectroscopic profiling, natural hybrid orbital, charge transfer, electron localization function and molecular docking analysis on 3?…
2018
[167] 丙氨酸手性对映体分子轨道成分的基函数贡献
2018
[168] 隐式溶剂下丙氨酸体系电荷分解分析的理论计算
2018
[169] 隐式溶剂下 S-亮氨酸体系分子轨道 NAO 贡献的计算
2018
[170] 非限域 R-缬氨酸体系前线分子轨道的原子贡献
2018
[171] 4-[(4-Acetylphenyl) amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of reactive properties
2018
[172] 4-[(4-Acetylphenyl) amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization …
2018
[173] Bimetallic Fe–Au Carbonyl Clusters Derived from Collman's Reagent: Synthesis, Structure and DFT Analysis of Fe(CO)4(AuNHC)2 and [Au3Fe2(CO)8(NHC)2]?
2017
[174] Catalytic and Enantioselective Diels–Alder Reactions of (E)-4-Oxopent-2-enoates
2017
[175] Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole. 3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies
2017
[176] The Analysis of Os≡C Bond and Electric Field Influence on the Properties in the Osmium Carbyne Complex OsCl3 (≡CCH2CMe3 )(PH3 )2: A Theoretical Insight
2017
[177] Theoretical investigation on the electronic properties and UV–Vis absorption spectra of expanded porphyrin mono-Cu (II) complexes
2017
[178] Transfer Hydrocyanation by Nickel (0)/Lewis Acid Cooperative Catalysis, Mechanism Investigation, and Computational Prediction of Shuttle Catalysts
2017
[179] Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4‐Methoxyacetophenone Thiosemicarbazone: A …
2016
[180] Concomitant effects of transition metal chelation and solvent polarity on the first molecular hyperpolarizability of 4-methoxyacetophenone thiosemicarbazone: a DFT study
2016
[181] Cation‐anion radical interactions between halopyridinium cations and metal dithiolene complexes [M (C2S2) 2CN]??: A theoretical study of halogen bonds in conducting or magnetic molecular materials
2016
[182] Charge transfer enhancement in the D-π-A type porphyrin dyes: A density functional theory (DFT) and time-dependent density functional theory (TD-DFT) study
2016
[183] Computational study of physisorption and chemisorption of polypyrrole on H‐terminated (111) and (100) nanodiamond facets
2016
[184] Concomitant effects of transition metal chelation and solvent polarity on the first molecular hyperpolarizability of 4-methoxyacetophenone thiosemicarbazone: a DFT?…
2016
[185] Radical attached aluminum nanoclusters: an alternative way of cluster stabilization
2016
[186] The interactions between imidazolium-based ionic liquids and stable nitroxide radical species: a theoretical study
2016
[187] Theoretical insights into halogenated uranium cyanide/isocyanide compounds
2016
[188] Unsaturation in binuclear heterometallic carbonyls: the cyclopentadienyliron manganese carbonyl CpFeMn (CO) n system as a hybrid of the Cp 2 Fe 2 (CO) n and Mn 2 (CO) n systems
2016
[189] Reaction Mechanism of Amide-and Zn (II)-Complex catalyzed Amide-Imidic Acid Tautomerism: A Comparative DFT-Study and Wavefunction Analysis
[190] Reaction Mechanism of [Zn (CHONH2) 4 (CHNHCOOH)] 2-and Amide-catalyzed Amide-Imidic Acid Tautomerism: A Comparative DFT-Study and Wavefunction …
[191] Density functional theory investigation on the adsorption reduction of NO2 on the biochar surface: the effect of potassium
[192] ETS-NOCV and IRI Analysis of the Amide Catalyzed Amide-Imidic Acid Tautomerism of Variously Substituted Amides
[193] Solubility Study of Α Form of Aztreonam in Binary Solvents by Thermodynamic Analysis and Molecular Simulation
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