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51

Electronic Structure Methods for Complex Materials (The orthogonalized linear combination of atomic orbitals) || Basic Theory and Techniques of the OLCAO Method

Ching, Wai-Yim, Rulis, Paul

Year:

2012

Language:

english

File:

PDF, 117 KB

english, 2012

52

Ab-initio Calculation of Si-K and Si-L ELNES Edges in an Extended Inactive Defect Model of Crystalline Silicon

Chen, Yu, Mo, Shang-Di, Kohyama, Masanori, Kohno, Hideo, Takeda, Seiji, Ching, Wai-Yim

Journal:

MATERIALS TRANSACTIONS

Year:

2002

Language:

english

File:

PDF, 170 KB

english, 2002

53

Molecular Dynamic and Free Energy Analysis of Doxorubicin and DNA Complex

Jawad, Bahaa, Poudel, Lokendra, Ching, Wai-Yim

Journal:

Biophysical Journal

Year:

2018

Language:

english

File:

PDF, 39 KB

english, 2018

54

Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K 2 Mg (H 2 P 2 O 7 ) 2 ·2H 2 O

Adhikari, Puja, Khaoulaf, Redouane, Ez-Zahraouy, Hamid, Ching, Wai-Yim

Journal:

Royal Society Open Science

Year:

2017

Language:

english

File:

PDF, 1.34 MB

english, 2017

55

Calculation of XANES/ELNES Spectra of All Edges in Si3N4 and Si2N2O

Wai-Yim Ching, Shang-Di Mo, Yu Chen

Journal:

Journal of the American Ceramic Society

Year:

2002

Language:

english

File:

PDF, 154 KB

english, 2002

56

End-of-life characteristics and palliative care provision for elderly patients suffering from acute myeloid leukemia

Cheng, Hon-Wai Benjamin, Li, Cho-Wing, Chan, Kwok-Ying, Au, Ho-Yan, Chan, Pan-Fong, Sin, Yim-Ching, Szeto, Yan, Sham, Mau-Kwong

Journal:

Supportive Care in Cancer

Year:

2015

Language:

english

File:

PDF, 161 KB

english, 2015

57

Dependence of the strength of van der Waals interactions on the details of the dielectric response variation

Hopkins, Jaime C., Dryden, Daniel M., Ching, Wai-Yim, French, Roger H., Parsegian, V. Adrian, Podgornik, Rudolf

Journal:

MRS Proceedings

Year:

2014

Language:

english

File:

PDF, 1.24 MB

english, 2014

58

Electronic Structure Methods for Complex Materials (The orthogonalized linear combination of atomic orbitals) || Calculation of Physical Properties Using the OLCAO Method

Ching, Wai-Yim, Rulis, Paul

Year:

2012

Language:

english

File:

PDF, 116 KB

english, 2012

59

Ab initio calculations of thermomechanical properties and electronic structure of vitreloy

Hunca, Batu, Dharmawardhana, Chamila, Sakidja, Ridwan, Ching, Wai-Yim

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 3.10 MB

english, 2016

60

Impact of Hydrogen Bonding in Binding Site Between Capsid Protein and MS2 Bacteriophage ssRNA

Poudel, Lokendra, Twarock, Reidun, Steinmetz, Nicole F., Podgornik, Rudolf, Ching, Wai-Yim

Journal:

Journal of Physical Chemistry B

Year:

2017

Language:

english

File:

PDF, 3.41 MB

english, 2017

61

Crystal Plasticity Modeling of Void Growth on Grain Boundaries in Ni-Based Superalloys

Chen, Tianju, Sakidja, Ridwan, Ching, Wai-Yim, Zhou, Caizhi

Journal:

Year:

2019

Language:

english

File:

PDF, 2.58 MB

english, 2019

62

Geometry Optimization and Ground-State Properties of Complex Ceramic Oxides

Lizhi Ouyang, Wai-Yim Ching

Journal:

Journal of the American Ceramic Society

Year:

2001

Language:

english

File:

PDF, 138 KB

english, 2001

63

Intrinsic Mechanical Properties of 20 MAX-Phase Compounds

Ching, Wai-Yim, Mo, Yuxiang, Aryal, Sitaram, Rulis, Paul, Zhou, Y.

Journal:

Journal of the American Ceramic Society

Year:

2013

Language:

english

File:

PDF, 533 KB

english, 2013

64

A genomic approach to the stability, elastic, and electronic properties of the MAX phases

Aryal, Sitaram, Sakidja, Ridwan, Barsoum, Michel W., Ching, Wai-Yim

Journal:

physica status solidi (b)

Year:

2014

Language:

english

File:

PDF, 2.25 MB

english, 2014

65

Improvement of blood loss volume estimation by paramedics using a pictorial nomogram: A developmental study

Yeung, Chun Yu, Yim, Wai Wa, Chan, Suet Yi, Lo, Ronson Sze Long, Leung, Ling Yan, Hung, Kevin Kei Ching, Graham, Colin A.

Journal:

Year:

2017

Language:

english

File:

PDF, 756 KB

english, 2017

66

First-principles study in an inter-granular glassy film model of silicon nitride

Ching, Wai-Yim, Yoshiya, Masato, Adhikari, Puja, Rulis, Paul, Ikuhara, Yuichi, Tanaka, Isao

Journal:

Journal of the American Ceramic Society

Year:

2018

Language:

english

File:

PDF, 3.67 MB

english, 2018

67

Drug Side-effect Profiles Prediction: From Empirical Risk Minimization to Structural Risk Minimization

Jiang, Hao, Qiu, Yushan, Hou, Wenpin, Cheng, Xiaoqing, Yim, Manyi, Ching, Wai-Ki

Journal:

IEEE/ACM Transactions on Computational Biology and Bioinformatics

Year:

2018

Language:

english

File:

PDF, 1.22 MB

english, 2018

68

Ab-initio Calculation of Yttrium Substitutional Impurities in alpha-Al2O3

Wai-Yim Ching, Yong-Nain Xu, Manfred Rühle

Journal:

Journal of the American Ceramic Society

Year:

1997

Language:

english

File:

PDF, 304 KB

english, 1997

69

van der Waals Interactions on the Mesoscale: Open-Science Implementation, Anisotropy, Retardation, and Solvent Effects

Dryden, Daniel M., Hopkins, Jaime C., Denoyer, Lin K., Poudel, Lokendra, Steinmetz, Nicole F., Ching, Wai-Yim, Podgornik, Rudolf, Parsegian, Adrian, French, Roger H.

Journal:

Year:

2015

Language:

english

File:

PDF, 1.97 MB

english, 2015

70

Pathogenetic role of Campylobacter pyloridis in gastric ulcer

WAI-MO HUI, SHIU-KUM LAM, PAT-YIM CHAU, JOANA HO, WAN-YEE LAU, KAR-PANG POON, CHING-LUNG LAI, SUK-FONG LOK ANNA, IRENE OI-LIN LUI, MATTHEW MA-TAI NG

Journal:

Journal of Gastroenterology and Hepatology

Year:

1987

Language:

english

File:

PDF, 424 KB

english, 1987

71

Charge distribution and hydrogen bonding of a collagen α 2 -chain in vacuum, hydrated, neutral, and charged structural models

Eifler, Jay, Podgornik, Rudi, Steinmetz, Nicole F., French, Roger H., Parsegian, V. Adrian, Ching, Wai-Yim

Journal:

International Journal of Quantum Chemistry

Year:

2016

Language:

english

File:

PDF, 1004 KB

english, 2016

72

Nature of Interatomic Bonding in Controlling the Mechanical Properties of Calcium Silicate Hydrates

Dharmawardhana, Chamila, Bakare, Morayo, Misra, Anil, Ching, Wai-Yim, Bullard, J.

Journal:

Journal of the American Ceramic Society

Year:

2016

Language:

english

File:

PDF, 1.93 MB

english, 2016

73

Development and Assessment of the Feasibility of a Nurse-Led Care Program for Cancer Patients in a Chemotherapy Day Center

Lai, Xiaobin, Wong, Frances Kam Yuet, Leung, Carenx Wai Yee, Lee, Lai Ha, Wong, Jessica Shuk Yin, Lo, Yim Fan, Ching, Shirley Siu Yin

Journal:

Year:

2015

Language:

english

File:

PDF, 1.20 MB

english, 2015

74

Electronic structures and physical properties of Na 2 O doped silicate glass

Baral, Khagendra, Ching, Wai-Yim

Journal:

Journal of Applied Physics

Year:

2017

Language:

english

File:

PDF, 4.35 MB

english, 2017

75

Theoretical investigation of C-(A)-S-H(I) cement hydrates

Dharmawardhana, C.C., Misra, A., Ching, Wai-Yim

Journal:

Construction and Building Materials

Year:

2018

Language:

english

File:

PDF, 1.86 MB

english, 2018

76

Ab initio theoretical tensile test on Y-doped Σ = 3 grain boundary in α-Al2O3

Jun Chen, Yong-Nian Xu, Paul Rulis, Lizhi Ouyang, Wai-Yim Ching

Journal:

Acta Materialia

Year:

2005

Language:

english

File:

PDF, 645 KB

english, 2005

77

Electronic Structure and Bonding of β-SiAlON

Wai-Yim Ching, Ming-Zhu Huang, Shang-Di Mo

Journal:

Journal of the American Ceramic Society

Year:

2000

Language:

english

File:

PDF, 361 KB

english, 2000

78

Electronic Structure of a Near Σ11 a-axis Tilt Grain Boundary in α-A12O3

Shang-Di Mo, Wai-Yim Ching, Roger H. French

Journal:

Journal of the American Ceramic Society

Year:

1996

File:

PDF, 5.49 MB

1996

79

Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction

Baral, Khagendra, Li, Aize, Ching, Wai-Yim

Journal:

Year:

2019

File:

PDF, 12.67 MB

2019

80

Atomic-level insights into the influence of zinc incorporation on clinker hydration reactivity

Tao, Yong, Zhang, Wenqin, Li, Neng, Ching, Wai-Yim, Wang, Fazhou, Hu, Shuguang

Journal:

Year:

2020

File:

PDF, 10.59 MB

2020

81

Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys

Ching, Wai-Yim, San, Saro, Brechtl, Jamieson, Sakidja, Ridwan, Zhang, Miqin, Liaw, Peter K.

Journal:

npj Computational Materials

Year:

2020

File:

PDF, 2.66 MB

2020

82

Identification of ultradilute dopants in ceramics

Tanaka, Isao, Mizoguchi, Teruyasu, Matsui, Masafumi, Yoshioka, Satoru, Adachi, Hirohiko, Yamamoto, Tomoyuki, Okajima, Toshihiro, Umesaki, Masanori, Ching, Wai Yim, Inoue, Yoshiyuki

Journal:

Nature Materials

Year:

2003

Language:

english

File:

PDF, 160 KB

english, 2003

83

Optical properties and electronic transitions of DNA oligonucleotides as a function of composition and stacking sequence

Schimelman, Jacob B., Dryden, Daniel M., Poudel, Lokendra, Krawiec, Katherine E., Ma, Yingfang, Podgornik, Rudolf, Parsegian, V. Adrian, Denoyer, Linda K., Ching, Wai-Yim, Steinmetz, Nicole F., French

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.89 MB

english, 2015

84

Disentangling the Effects of Shape and Dielectric Response in van der Waals Interactions between Anisotropic Bodies

Hopkins, Jaime C., Podgornik, Rudolf, Ching, Wai-Yim, French, Roger H., Parsegian, V. Adrian

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 2.47 MB

english, 2015

85

Structure and Electronic Properties of a Continuous Random Network Model of Amorphous Zeolitic Imidazolate Framework (a-ZIF)

Adhikari, Puja, Xiong, Mo, Li, Neng, Zhao, Xiujian, Rulis, Paul, Ching, Wai-Yim

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 828 KB

english, 2016

86

A genomic approach to the stability, elastic, and electronic properties of the MAX phases (Phys. Status Solidi B 8/2014)

Aryal, Sitaram, Sakidja, Ridwan, Barsoum, Michel W., Ching, Wai-Yim

Journal:

physica status solidi (b)

Year:

2014

File:

PDF, 3.03 MB

2014

87

Crystal Structure and Elastic Properties of Hypothesized MAX Phase-Like Compound (Cr 2 Hf) 2 Al 3 C 3

Mo, Yuxiang, Aryal, Sitaram, Rulis, Paul, Ching, Wai-Yim, Zhou, Y.

Journal:

Journal of the American Ceramic Society

Year:

2014

Language:

english

File:

PDF, 1.71 MB

english, 2014

88

Polarity-Controlled Attachment of Cytochrome C for High-Performance Cytochrome C/Graphene van der Waals Heterojunction Photodetectors

Gong, Maogang, Adhikari, Puja, Gong, Youpin, Wang, Ti, Liu, Qingfeng, Kattel, Bhupal, Ching, Wai-Yim, Chan, Wai-Lun, Wu, Judy Z.

Journal:

Advanced Functional Materials

Year:

2017

Language:

english

File:

PDF, 2.00 MB

english, 2017

89

Density Functional Theory Study of Single Metal Atoms Embedded into MBenes for Electrocatalytic Conversion of N2 to NH3

Yao, Mengkai, Shi, Zuhao, Zhang, Peng, Ong, Wee-Jun, Jiang, Jizhou, Ching, Wai-Yim, Li, Neng

Journal:

ACS Applied Nano Materials

Year:

2020

File:

PDF, 1.69 MB

2020

90

Mechanical properties of silica glass predicted by a pair-wise potential in molecular dynamics simulations

Sundararaman, Siddharth, Ching, Wai-Yim, Huang, Liping

Journal:

Journal of Non-Crystalline Solids

Year:

2016

Language:

english

File:

PDF, 2.35 MB

english, 2016

91

Electronic Structure and Partial Charge Distribution of Doxorubicin in Different Molecular Environments

Poudel, Lokendra, Wen, Amy M., French , Roger H., Parsegian, V. Adrian, Podgornik, Rudolf, Steinmetz , Nicole F., Ching, Wai-Yim

Journal:

Year:

2015

Language:

english

File:

PDF, 10.28 MB

english, 2015

92

Designing the Interface of Carbon Nanotube/Biomaterials for High-Performance Ultra-Broadband Photodetection

Gong, Youpin, Adhikari, Puja, Liu, Qingfeng, Wang, Ti, Gong, Maogang, Chan, Wai-Lun, Ching, Wai-Yim, Wu, Judy

Journal:

ACS Applied Materials & Interfaces

Year:

2017

Language:

english

File:

PDF, 1.97 MB

english, 2017

93

Correction: Unraveling the effects of linker substitution on structural, electronic and optical properties of amorphous zeolitic imidazolate frameworks-62 (a-ZIF-62) glasses: a DFT study

Xiong, Mo, Zhao, Xiujian, Yin, Guanchao, Ching, Wai-Yim, Li, Neng

Journal:

Year:

2020

File:

PDF, 122 KB

2020

94

Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties

Hasan, Sahib, Adhikari, Puja, Baral, Khagendra, Ching, Wai-Yim

Journal:

Year:

2020

File:

PDF, 5.03 MB

2020

95

Mechanical Properties and Electronic Structure of Mullite Phases Using First-Principles Modeling

Sitaram Aryal, Paul Rulis, Wai-Yim Ching

Journal:

Journal of the American Ceramic Society

Year:

2012

Language:

english

File:

PDF, 1.44 MB

english, 2012

96

Ab Initio Modeling of Structure and Properties of Single and Mixed Alkali Silicate Glasses

Baral, Khagendra, Li, Aize, Ching, Wai-Yim

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 3.40 MB

english, 2017

97

Origin of the existence of inter‐granular glassy films in β‐Si 3 N 4

Adhikari, Puja, Shafei, Layla, San, Saro, Rulis, Paul, Ching, Wai‐Yim

Journal:

Journal of the American Ceramic Society

Year:

2019

Language:

english

File:

PDF, 730 KB

english, 2019

98

Amino acid interacting network in the receptor-binding domain of SARS-CoV-2 spike protein

Adhikari, Puja, Ching, Wai-Yim

Journal:

Year:

2020

File:

PDF, 1.59 MB

2020

99

Ab-Initio Total Energy Calculation of α- and β-Silicon Nitride and the Derivation of Effective Pair Potentials with Application to Lattice Dynamics

Wai-Yim Ching, Yong-Nian Xu, Julian D. Gale, Manfred Rühle

Journal:

Journal of the American Ceramic Society

Year:

1998

Language:

english

File:

PDF, 456 KB

english, 1998

100

Metallic Ternary Telluride with Sphalerite Superstructure

Adhikary, Amit, Mohapatra, Sudip, Lee, Seng Huat, Hor, Yew San, Adhikari, Puja, Ching, Wai-Yim, Choudhury, Amitava

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 2.69 MB

english, 2016

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