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》系“RCCSE中国核心学术期刊”，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] Growth direction dependent separate-channel charge transport in the organic weak charge-transfer co-crystal of anthracene–DTTCNQ
2022
[2] Adjusting the solvation structure with tris (trimethylsilyl) borate additive to improve the performance of LNCM half cells
2022
[3] Heterospin frustration in a metal-fullerene-bonded semiconductive antiferromagnet
2022
[4] In-Depth Study of Heavy Metal Removal by an Etidronic Acid-Functionalized Layered Double Hydroxide
2022
[5] Reactivity properties and adsorption behavior of a triazole derivative–DFT and MD simulation studies
2021
[6] Tuning the hyperconjugative aromaticity in Au (iii)-substituted indoliums
2021
[7] Cationic yet Stronger Donor: A Surprising Partner Effect and the Partner Strategy in Accelerating a Pincer-Co Catalyzed Nitrile Hydroboration Reaction
2021
[8] Computational Study of Photochemical Relaxation Pathways of Platinum (II) Complexes
2021
[9] EDA, CDA and QTAIM Investigations in the (para-C5H4X) Ir (PH3) 3 Iridabenzene Complexes
2021
[10] DFT-D4 Insight into the Inclusion of Amphetamine and Methamphetamine in Cucurbit [7] uril: Energetic, Structural and Biosensing Properties
2021
[11] Density Functional Theory Study of Ultrashort Metal− Metal Distances in Diberyllium Complexes Bearing Carbene Ligands
2021
[12] Insights into N-Coordinated Bimetallic Site Synergy during NO Selective Catalytic Reduction by CO
2021
[13] Highly efficient near-infrared thermally activated delayed fluorescence molecules via acceptor tuning: theoretical molecular design and experimental verification
2021
[14] Inclusion complexation of chloroquine with α and β-cyclodextrin: Theoretical insights from the new B97-3c composite method
2021
[15] Analyzing the Mechanism of Functional Groups in Phosphate Additives on the Interface of LiNi0.8Co0.15Al0.05O2 Cathode Materials
2021
[16] Computational Insights into Different Mechanisms for Ag‐, Cu‐, and Pd‐Catalyzed Cyclopropanation of Alkenes and Sulfonyl Hydrazones
2021
[17] Mechanism of transition metal cluster catalysts for hydrogen evolution reaction
2021
[18] 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
[19] The influence of the shape and configuration of sensitizer molecules on the efficiency of DSSCs: a theoretical insight
2021
[20] Substituted aromatic pentaphosphole ligands–a journey across the p-block
2021
[21] Combined experimental and theoretical study on photoionization cross sections of benzonitrile and o/m/p-cyanotoluene
2021
[22] Computational study of the electrostatic potential and charges of multivalent ionic liquid molecules
2021
[23] Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study
2021
[24] Phosphorus deficiency promoted hydrolysis of organophosphate esters in plants: Mechanisms and transformation pathways
2021
[25] Catalytic activation via π–backbonding in halogen bonds?
2021
[26] 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
[27] DFT/B3LYP and BP86 examination of mononuclear half-sandwich nd7 metallo drug complexes based on N∩ O dendritic scaffolds
2021
[28] 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
[29] Calculations and analyses of molecular features and properties of nitrogen/carbon tetrafluoride mixture
2021
[30] Structures and spectroscopic properties of low-energy candidate structures for toluene-(H2O) n (n= 1–10) clusters
2021
[31] Theoretical Investigations on the Excited-State Dynamics of an Al3+ Fluorescence Sensor
2020
[32] A Raman study on the intracluster interactions of aminothiophenol‐protected Ag7 clusters—Photo‐assisted N─N coupling reaction of the ligand
2020
[33] Adsorptive removal of diclofenac sodium from aqueous solution by magnetic COF: Role of hydroxyl group on COF
2020
[34] Co-effects of the electron transfer and intersystem crossing on the photophysics of a phenothiazine based Hg2+ sensor
2020
[35] Computational Study of Photocatalytic CO2 Reduction by a Ni(II) Complex Bearing an S2N2-Type Ligand
2020
[36] Density functional theory studies on cytosine analogues for inducing double-proton transfer with guanine
2020
[37] Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3, 4-dichlorophenyl) thiourea
2020
[38] Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools
2020
[39] Photodegradation of Seven Bisphenol Analogues by Bi5O7I/UiO-67 Heterojunction: Relationship between the Chemical Structures and Removal Efficiency
2020
[40] Probing Solute-Solvent Interactions of Transition Metal Complexes Using L-Edge Absorption Spectroscopy
2020
[41] Quinoline derivatives as possible lead compounds for anti-malarial drugs: spectroscopic, DFT and MD study
2020
[42] Seeded-growth preparation of high-performance Ni/MgAl2O4 catalysts for tar steam reforming
2020
[43] Strong chemisorption of E2H2 and E2H4 (E?=?C, Si) on B12N12 nano-cage
2020
[44] Structure, Bonding and Spectroscopic characterization of Yttrium (III) Octanoyl-aminocarboxylates Complexes: A DFT Study
2020
[45] Switching Xe/Kr adsorption selectivity in modified SBMOF-1: a theoretical study
2020
[46] mwfn: A strict, concise and extensible format for electronic wavefunction storage and exchange
2020
[47] B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes
2020
[48] Analysis of Bonding Properties of Osmabenzyne in the Ground State (S0) and Excited Singlet (S1) State: A Quantum-Chemical Calculation
2020
[49] A facile method to synthesize water-soluble Pd8 nanoclusters unraveling the catalytic mechanism of p-nitrophenol to p-aminophenol
2019
[50] Aluminum cluster for CO and O2 adsorption
2019
[51] Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach
2019
[52] Electron transfer and intersystem crossing triggered fluorescence quenching detection of mercury ions
2019
[53] Elucidation of key factors in nickel-diphosphines catalyzed isomerization of 2-methyl-3-butenenitrile
2019
[54] Furthering the reaction mechanism of cationic vanadium clusters towards oxygen
2019
[55] Palladium (II) and platinum (II) pyrrolate-quinoline-imine chloro-complexes by metal-assisted condensation reactions
2019
[56] R 型半胱氨酸体系电荷转移百分数的理论计算
2019
[57] Spectroscopic, antimicrobial and computational study of novel benzoxazole derivative
2019
[58] Unusual near infrared (NIR) fluorescent palladium (II) macrocyclic complexes containing M–C bonds with bioimaging capability
2019
[59] 基于分子轨道隐式溶剂 H2O 下苏氨酸的电荷转移
2019
[60] 基于原子电荷计算隐式溶剂下的甲硫氨酸电荷转移
2019
[61] 苯丙氨酸体系片段 CDA 及轨道相互作用
2019
[62] 苯丙氨酸电荷转移百分数的理论计算
2019
[63] An ab initio study on coinage atom-inserted cyanide/isocyanide: XMCN/XMNC (M= coinage atoms; X= halogen)
2018
[64] Charge transfer interactions of pyrazine with Ag 12 clusters towards precise SERS chemical mechanism
2018
[65] Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative
2018
[66] Computation Revealed Mechanistic Complexity of Low-Valent Cobalt-Catalyzed Markovnikov Hydrosilylation
2018
[67] Controlling the spin state of diphenylcarbene via halogen bonding: A theoretical study
2018
[68] Distribution of the unpaired electron in neutral bis (phthalocyaninato) yttrium double-deckers: An experimental and theoretical combinative investigation
2018
[69] Esterification of Aryl and Alkyl Amides Enabled by Tailor-Made and Proposed Nickel Catalyst: Insights from Theoretical Investigation
2018
[70] Most favorable cumulenic structures in iron-capped linear carbon chains are short singlet odd-carbon dications: a theoretical view
2018
[71] Specificity of amino acid–aluminum cluster interaction and subsequent oxygen activation by the above complex
2018
[72] 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
[73] Strong Fluorescent Lanthanide Salen Complexes: Photophysical Properties, Excited-State Dynamics, and Bioimaging
2018
[74] Theoretical Mechanistic Study of Nickel (0)/Lewis Acid Catalyzed Polyfluoroarylcyanation of Alkynes: Origin of Selectivity for C–CN Bond Activation
2018
[75] Vibrational and electronic absorption spectroscopic profiling, natural hybrid orbital, charge transfer, electron localization function and molecular docking analysis on 3?…
2018
[76] 丙氨酸手性对映体分子轨道成分的基函数贡献
2018
[77] 隐式溶剂下丙氨酸体系电荷分解分析的理论计算
2018
[78] 隐式溶剂下 S-亮氨酸体系分子轨道 NAO 贡献的计算
2018
[79] 非限域 R-缬氨酸体系前线分子轨道的原子贡献
2018
[80] 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
[81] 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
[82] Catalytic and Enantioselective Diels–Alder Reactions of (E)-4-Oxopent-2-enoates
2017
[83] Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole. 3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies
2017
[84] 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
[85] Theoretical investigation on the electronic properties and UV–Vis absorption spectra of expanded porphyrin mono-Cu (II) complexes
2017
[86] Transfer Hydrocyanation by Nickel (0)/Lewis Acid Cooperative Catalysis, Mechanism Investigation, and Computational Prediction of Shuttle Catalysts
2017
[87] Concomitant effects of transition metal chelation and solvent polarity on the first molecular hyperpolarizability of 4-methoxyacetophenone thiosemicarbazone: a DFT study
2016
[88] 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
[89] 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
[90] Computational study of physisorption and chemisorption of polypyrrole on H‐terminated (111) and (100) nanodiamond facets
2016
[91] Concomitant effects of transition metal chelation and solvent polarity on the first molecular hyperpolarizability of 4-methoxyacetophenone thiosemicarbazone: a DFT?…
2016
[92] Radical attached aluminum nanoclusters: an alternative way of cluster stabilization
2016
[93] The interactions between imidazolium-based ionic liquids and stable nitroxide radical species: a theoretical study
2016
[94] Theoretical insights into halogenated uranium cyanide/isocyanide compounds
2016
[95] 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
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