ライフサイエンスコーパス: quantum chemistry

1 defined quantum states lies at the heart of quantum chemistry.

2 n of quantum theory, molecular dynamics, and quantum chemistry.

3 tigated using photoelectron spectroscopy and quantum chemistry.

4 ix Renormalization Group (DMRG) methods from quantum chemistry.

5 ns has been developed using first principles quantum chemistry.

6 y, UV/vis, and fluorescence spectroscopy and quantum chemistry.

7 ately by today's first-principles methods of quantum chemistry.

8 hysics to cosmology and from astrophysics to quantum chemistry.

9 stems is a longstanding goal of theoretical (quantum) chemistry.

10 ous simulated media using density functional quantum chemistry and computational kinetics methods.

11 w well-established concepts in the fields of quantum chemistry and material sciences have to be adapt

12 possibility of using the combination of NMR, quantum chemistry and molecular docking to facilitate th

13 Inspired by quantum chemistry and molecular dynamics, such "halogen

14 second transient absorption experiments with quantum chemistry and nonadiabatic dynamics simulations

15 tic exposure, we took advantage of ab initio quantum chemistry and synthesized the inner lipoyl domai

16 west energy cluster geometries identified by quantum chemistry and the experimental and theoretical O

17 Using homology modeling, quantum chemistry, and molecular dynamics, a model of th

18 The structural validation problem using quantum chemistry approaches (confirm or reject a candid

19 ned ultrafast spectroscopy and computational quantum chemistry approaches.

20 modeling and ab initio multiconfigurational quantum chemistry are combined to investigate the reacti

21 zed artificial membranes (IAM-HPLC) and with quantum-chemistry based calculations with COSMOmic.

22 This coefficient was calculated by a quantum-chemistry-based method with a dependence on the

23 Here, we explore the use of the commercial quantum-chemistry-based software COSMOtherm to predict e

24 bility of this approach with an example from quantum chemistry--calculating the ground-state molecula

25 nonadiabatic coupling constants close to the quantum chemistry calculation results, the simulations r

26 s investigated by a combination of ab initio quantum chemistry calculations and electrochemical and t

27 del based on density functional theory (DFT) quantum chemistry calculations and the assumption that t

28 ts and other related aspects of cluster-type quantum chemistry calculations are discussed in the cont

29 ctivity were then systematically explored by quantum chemistry calculations at B3LYP/6-31 g(d) level.

30 generation (SFG) spectroscopy and ab initio quantum chemistry calculations based on a divide-and-con

31 e present work carried out this task through quantum chemistry calculations based on time-dependent d

32 Corroborating these observations, quantum chemistry calculations demonstrate that these ch

33 asurements of electric fields and high-level quantum chemistry calculations is a general strategy for

34 It is concluded that the quantum chemistry calculations of barrier lowering are n

35 cular dynamics simulations are combined with quantum chemistry calculations of instantaneous proton-t

36 Quantum chemistry calculations of the NMR chemical shift

37 l observations are provided by semiempirical quantum chemistry calculations that compare the molecula

38 Model quantum chemistry calculations that rigorously enforce t

39 To probe these interactions we used quantum chemistry calculations to predict the energetics

40 dynamics simulations have been combined with quantum chemistry calculations to provide detailed model

41 Here, we use photoelectron spectroscopy and quantum chemistry calculations to show that the molecula

42 or pK(a), of the zinc-bound water, we apply quantum chemistry calculations to the active site couple

43 tering (HRS) as well as their analysis using quantum chemistry calculations validate our hypothesis.

44 bining this ER-BOC principle with hybrid DFT quantum chemistry calculations, accurate predictions of

45 tubules, with molecular docking simulations, quantum chemistry calculations, and theoretical modeling

46 nterpreted through comparison with ab initio quantum chemistry calculations, Franck-Condon simulation

47 Experiments, in conjunction with quantum chemistry calculations, show that the catalytic

48 racterized by photoelectron spectroscopy and quantum chemistry calculations, showing that its most st

49 Quantum chemistry calculations, supported by experimenta

50 atrix infrared spectroscopy and relativistic quantum chemistry calculations, we have shown that these

51 ile the results are comparable to high-level quantum chemistry calculations.

52 died by vibrational and NMR spectroscopy and quantum chemistry calculations.

53 ng microwave spectroscopy data and ab initio quantum chemistry calculations.

54 density functional theory quantified through quantum chemistry calculations.

55 Through molecular dynamics and quantum-chemistry calculations we investigate the methyl

56 hich has been challenged before-and show how quantum chemistry can directly establish reaction mechan

57 ocess that incorporates theoretical insight, quantum chemistry, cheminformatics, machine learning, in

58 sed high-level density functional methods of quantum chemistry combined with continuum electrostatics

59 In this study, we employ quantum chemistry combined with continuum solvation and

60 sitized solar cell and used first-principles quantum chemistry, coupled with a continuum solvation mo

61 As revealed by quantum chemistry, EPR measurements and transient absorp

62 scopy for its experimental determination and quantum chemistry for its theoretical prediction.

63 Quantum chemistry has firmly established itself as a rel

64 er been clarified and a direct connection to quantum chemistry has never been found.

65 Over the last few decades, quantum chemistry has progressed through the development

66 edom of trapped ions for solving problems in quantum chemistry, including molecular electronic struct

67 the 11-cis chromophore, multiconfigurational quantum chemistry is used to compare the isomerization m

68 ch for reaction coordinates using a reliable quantum chemistry method (B3LYP), equilibrated structura

69 Here, using semi-empirical quantum chemistry methods and a simple calculation metho

70 the phosphodiester linker were determined by quantum chemistry methods using dimethyl phosphate as a

71 more detailed calculations in which accurate quantum chemistry methods were used to assign atomic poi

72 ange molecular potentials for which accurate quantum chemistry models are unavailable, and may serve

73 ng mode combined with molecular dynamics and quantum chemistry models were used to directly quantify

74 structure could yield critical insights into quantum chemistry, new methods for manipulating quantum

75 Here, we have analyzed the quantum chemistry of all proteinogenic and various prebi

76 CCS determinations in better agreement with quantum chemistry predictions.

77 t protocol for digital quantum simulation of quantum chemistry problems and enhanced digital-analog q

78 omputations with ab initio and semiempirical quantum chemistry programs.

79 ities (that can be efficiently obtained from quantum chemistry), provide a controlled approximation (

80 This theory of topological quantum chemistry provides a description of the universa

81 This technique combined with quantum chemistry simulations may be used for the invest

82 ing constant can be determined with standard quantum chemistry software.

83 Computational quantum chemistry studies strongly support the proposed

84 C as donors, based on both experimental and quantum chemistry studies.

85 Ab initio molecular dynamics and quantum chemistry techniques are used to calculate the s

86 We employ standard quantum chemistry techniques to describe kinetic and mec

87 sults allow us to envision a new paradigm of quantum chemistry that shifts from the current transisto

88 model of the modified aromatic ring based on quantum chemistry, the calculations suggested that the a

89 a combination of medicinal, structural, and quantum chemistry, thus clearly establishes that cyclopr

90 nd K-edge absorption spectroscopy as well as quantum chemistry to determine molecular and electronic

91 difficult experimentally, but the ability of quantum chemistry to find stationary points of the free-

92 teady rise in contributions of computational quantum chemistry to the understanding of reactivity of

93 esigned in a rational manner with the aid of quantum chemistry tools, covering the entire pH range fr