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Dual Basis Approach for Ab Initio Anharmonic Calculations of Vibrational Spectroscopy: Application to Microsolvated Biomolecules

机译：AB Initio Anharmonic计算的双基方法振动光谱分析：应用于微溶剂化生物分子的应用

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1. Anharmonic vibrational spectroscopy calculations using the ab initio CSP method: Applications to H2CO3, (H2CO3)(2), H2CO3-H2O and isotopologues [J] . Sagiv Lior, Hirshberg Barak, Gerber R. Benny Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2018,第期

机译：使用AB Initio CSP方法计算Anharmonic振动光谱分析：在H2CO3，（H2CO3）（2），H2CO3-H2O和同位素中的应用
2. Anharmonic vibrational spectroscopy calculations using the ab initio CSP method: Applications to H2CO3, (H2CO3)(2), H2CO3-H2O and isotopologues [J] . Sagiv Lior, Hirshberg Barak, Gerber R. Benny Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2018,第期

机译：使用AB Initio CSP方法计算Anharmonic振动光谱分析：在H2CO3，（H2CO3）（2），H2CO3-H2O和同位素中的应用
3. Anharmonic force field and vibrational dynamics of CH _2F _2 up to 5000 cm ~(-1) studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations [J] . Tasinato N., Regini G., Stoppa P., The Journal of Chemical Physics . 2012,第21期

机译：傅立叶变换红外光谱法和最先进的从头算研究了不超过5000 cm〜（-1）的CH _2F _2的非谐力场和振动动力学
4. Ab Initio and improved empirical potentials for the calculation of the anharmonic vibrational states and intramolecular mode coupling of N-methylacetamide [C] . Susan K. Gregurick, Galina M. Chaban, R. Benny Gerber 2001 International Conference on Computational Nanoscience ICCN 2001, Mar 19-21, 2001, South Carolina, U.S.A. . 2001

机译：从头算和改进的经验潜力，用于计算N-甲基乙酰胺的非谐振动态和分子内模式耦合
5. FTIR spectroscopy in liquid xenon solutions and argon matrix, ab initio calculations, normal coordinate analysis, and vibrational assignments of 2,4-dichloropentanes and 2,4-pentanediols [D] . Mina-Camilde, Nairmen 1996

机译：液态氙溶液和氩气基质中的FTIR光谱，从头算，法坐标分析以及2,4-二氯戊烷和2,4-戊二醇的振动分配
6. Dispersion corrected DFT approaches for Anharmonic Vibrational Frequency Calculations: Nucleobases and their Dimers [O] . Teresa Fornaro, Malgorzata Biczysko, Susanna Monti, -1

机译：用于非谐振动频率计算的色散校正DFT方法：核碱基及其二聚体
7. Vibrational Spectroscopy of Protonated Imidazole and its Complexes with Water Molecules: Ab Initio Anharmonic Calculations and Experiments [O] . -1

机译：质子化咪唑的振动光谱及其与水分子的复合物：AB Initio Anharmonic计算和实验
8. Ab Initio Calculations of Anharmonic Vibrational Spectroscopy for Hydrogen Fluoride (HF)n (n=3,4) and Mixed Hydrogen Fluoride/Water (HF)n(H20)n (n=1,2,4) Clusters [R] . Chaban, Galina M., Gerber, R. Benny 2001

机译：氟化氢（HF）n（n = 3,4）和混合氟化氢/水（HF）n（H2O）n（n = 1,2,4）团簇的非谐振动光谱的ab initio计算

Dual Basis Approach for Ab Initio Anharmonic Calculations of Vibrational Spectroscopy: Application to Microsolvated Biomolecules

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