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Synonyms were used for: Chemie
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On the choice electronic structure method to calculate the quartic potential energy surface for the vibrational calculation of polyatomic molecules
Online Contents | 2016|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach
Online Contents | 2016|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Choice of hybrid functional and basis set optimization to calculate the structural, electronic, mechanical, and vibrational properties of BaSnO3
Online Contents | 2016|Keywords: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
A complete basis set study of the lowest n–π and π–π electronic transitions of acrolein in explicit water environment
Online Contents | 2016|Keywords: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
The stability of the double amino acid against decarboxylation in gas and aqueous phases
Online Contents | 2017|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
The stability of the double amino acid with respect to deamination in gas and aqueous phases
Online Contents | 2016|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Tautomerism in some pyrimidine nucleoside analogues used in the treatment of cancer: an ab initio study
Online Contents | 2016|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Additional diffuse functions in basis sets for dipole-bound excited states of anions
Online Contents | 2015|Keywords: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical study
Online Contents | 2016|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects
Online Contents | 2016|Keywords: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
The CO2 dissociation mechanism on the small copper clusters—the influence of geometry
Online Contents | 2017|Keywords: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
The properties of the bonding between CO and ZIF-8 structures: a density functional theory study
Online Contents | 2015|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme
Online Contents | 2016|Keywords: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
FASP: a framework for automation of Slater–Koster file parameterization
Online Contents | 2016|Keywords: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
Multi-configuration spin-coupled description of organometallic reactions: a comparative study of the addition of RMBr (M = Mg and Zn) to acetone
Online Contents | 2017|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution
Online Contents | 2016|Keywords: Computational chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Organic Chemistry -
Activities Designed for Fingerprint Dusting and the Chemical Revelation of Latent Fingerprints
American Chemical Society | 2015|Keywords: High School/Introductory Chemistry, Organic Chemistry, Forensic Chemistry -
Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds
Online Contents | 2016|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tension
Online Contents | 2017|Keywords: Theoretical and Computational Chemistry, Physical Chemistry, Theoretische Chemie, Inorganic Chemistry, Chemistry, Computational chemistry, Organic Chemistry -
Lab Cooked MOF for CO2 Capture: A Sustainable Solution to Waste Management
American Chemical Society | 2020|Keywords: Inorganic Chemistry, Green Chemistry
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