ライフサイエンスコーパス: computational chemistry

1 ination of X-ray absorption spectroscopy and computational chemistry.

2 ch experiments have been used in tandem with computational chemistry.

3 py, laser-induced dissociation kinetics, and computational chemistry.

4 ng an increasingly important role in applied computational chemistry.

5 alpha-d-glucopyranosyl triflate, by means of computational chemistry.

6 t regions, was compared to that predicted by computational chemistry.

7 ed photodissociation (IRPD) spectroscopy and computational chemistry.

8 infrared photodissociation spectroscopy and computational chemistry.

9 RPD) spectroscopy and kinetics as well as by computational chemistry.

10 e effects (KIEs), substrate specificity, and computational chemistry.

11 trazole, and 2H-tetrazole, using theoretical computational chemistry.

12 gated using infrared action spectroscopy and computational chemistry.

13 ichroism, and EPR spectroscopic methods with computational chemistry.

14 sis with UV-vis and IR detection, and modern computational chemistry.

15 and [Ni-Fe](+) (M = Ni) was investigated by computational chemistry.

16 io approaches presents a major challenge for computational chemistry.

17 Theoretical models together with efficient computational chemistry algorithms and parallel computer

18 Computational chemistry analysis indicated that the prop

19 of their preferred solution conformations by computational chemistry and (1)H NMR (3)J(H,H) coupling

20 Recent developments in computational chemistry and biology have come together i

21 ion pathways is a long-standing challenge in computational chemistry and biology.

22 o protein active sites is a key objective of computational chemistry and biology.

23 We report here the combined use of computational chemistry and low-temperature NMR spectros

24 ed reactions that combines expert knowledge, computational chemistry and machine learning.

25 Advances in the fields of computational chemistry and molecular toxicology in rece

26 Using computational chemistry and NMR spectroscopy, we identif

27 Microbial reaction pathways combined with computational chemistry and pertinent literature finding

28 A successful combination of computational chemistry and total synthesis was explored

29 Computational chemistry and X-ray crystallographic analy

30 torial chemistry, high-throughput screening, computational chemistry, and traditional medicinal chemi

31 Our findings demonstrate an empirical computational chemistry approach for improving protein-p

32 bined UV-photoelectron spectroscopy (UV-PES)/computational chemistry approach.

33 escription determined by the combined UV-PES/computational chemistry approach.

34 bined UV-photoelectron spectroscopy (UV-PES)/computational chemistry approach.

35 d and discussed at a molecular level via the computational chemistry approach.

36 Taken together, our results, based on computational chemistry approaches, provide valuable ins

37 catalytic C-H functionalization and applied computational chemistry are identified.

38 estimate radiative efficiency (RE) based on computational chemistry are useful where no measured IR

39 s highlight the emergence of theoretical and computational chemistry as a tool for discovery, in addi

40 vement of proteins, including antibodies, by computational chemistry broadly relies on physics-based

41 Correction for 'Understanding MAOS through computational chemistry' by P.

42 Strong support is further derived from computational chemistry calculations and Community Multi

43 This study demonstrates how computational chemistry can be used as a tool to rationa

44 Results of photolysis reactions and computational chemistry complementing the FVP results wi

45 Computational chemistry deals with the first-principles

46 ilizing ion-molecule reactions, supported by computational chemistry, demonstrate that the reaction o

47 pproach that combines multiple techniques of computational chemistry [e.g., long-microsecond-range, a

48 ting kinetic isotope effects and advances in computational chemistry have provided an experimental ro

49 ces in genome analysis, network biology, and computational chemistry have the potential to revolution

50 An overview is given on the diverse uses of computational chemistry in drug discovery.

51 is review provides an overview of the use of Computational Chemistry in MAOS to provide a theoretical

52 sociation (IRPD) kinetics, spectroscopy, and computational chemistry in order to gain insights into h

53 trate analogue was optimized using ab initio computational chemistry in the presence of side-chain re

54 As the accuracy of computational chemistry increases, and the advent of mor

55 Computational chemistry indicates that three of these wa

56 One of the largest challenges of computational chemistry is calculation of accurate free

57 Despite recent advances in analytical and computational chemistry, lipid identification remains a

58 The mechanism is elucidated by computational chemistry, mass-spectrometric studies, and

59 medicinal chemistry, molecular biology, and computational chemistry merging the structural requireme

60 It is shown that computational chemistry methods can be used to fill the

61 polymers and polyphenols were studied using computational chemistry methods demonstrating a direct c

62 Here, we describe the use of computational chemistry methods to calculate optimized s

63 infrared photodissociation spectroscopy and computational chemistry methods to investigate the inter

64 In addition, computational chemistry methods were successfully applie

65 By using medicinal and computational chemistry methods, the structure-activity

66 Using computational chemistry methods, we show that the hydrog

67 raction energy calculations obtained through computational chemistry methods.

68 ntal diffraction data as well as to validate computational chemistry methods.

69 Thus this emerging structural, solution, and computational chemistry of actinide POMs warrants compar

70 Computational chemistry, organic synthesis, and in vitro

71 Computational chemistry predicts that atomic motions on

72 Computational chemistry research into reaction intermedi

73 We underline, from a computational chemistry standpoint, the relationships am

74 This demonstration is valuable to both computational chemistry students and researchers interes

75 other charge-transfer complexes and through computational chemistry studies.

76 A computational chemistry study has been performed on a se

77 chemistry for 3D structure elucidation with computational chemistry support.

78 reliability of values of RE calculated using computational chemistry techniques for 235 chemical subs

79 tem in L1210 leukemia cells, we have applied computational chemistry techniques to the study of relat

80 Using methods of computational chemistry the emission maxima were reprodu

81 organic electrode materials, and the use of computational chemistry to design and study new material

82 ration, isothermal titration calorimetry and computational chemistry to elucidate interactions of EGC

83 terized using photoelectron spectroscopy and computational chemistry to have ladderlike structures te

84 Herein we have used computational chemistry to identify and define for the f

85 eriment and to highlight the contribution of computational chemistry to our understanding of catalyti

86 covers the state-of-the-art applications of computational chemistry to understand and rationalize th

87 gnetic resonance, X-ray crystallography, and computational chemistry-to interrogate a carbanionic/qui

88 ione with MIFs was explored with the help of computational chemistry tools and a biological knowledge

89 Computational chemistry was used to assess the structure

90 Computational chemistry was used to model the structure

91 Computational chemistry was used to rationalize the ster

92 Using novel advances in computational chemistry, we demonstrate that the set of

93 Here, with the help of computational chemistry, we present the first quantitati

94 Using computational chemistry, we show that the lowest energy

95 NMR (DNP-SENS), Mossbauer spectroscopy, and computational chemistry were combined to obtain structur

96 Kinetic isotope effects (KIEs) and computational chemistry were used to identify the transi

97 Ultimately, the coupling of computational chemistry with this (13)C NMR-based method