Henryk A. Witek: search on Z-Library

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1

Toward standardization of Raman spectroscopy: Accurate wavenumber and intensity calibration using rotational Raman spectra of H 2 , HD, D 2 , and vibrationârotation spectrum of O 2

Raj, Ankit, Kato, Chihiro, Witek, Henryk A., Hamaguchi, Hiroâo

Journal:

Journal of Raman Spectroscopy

Year:

2020

File:

PDF, 6.47 MB

2020

2

Convergence in the Evolution of Nanodiamond Raman Spectra with Particle Size: A Theoretical Investigation

Li, Wunfan, Irle, Stephan, Witek, Henryk A.

Journal:

Year:

2010

Language:

english

File:

PDF, 3.28 MB

english, 2010

3

Closed-form formulas for the Zhang–Zhang polynomials of benzenoid structures: Prolate rectangles and their generalizations

Chou, Chien-Pin, Kang, Jin-Su, Witek, Henryk A.

Journal:

Discrete Applied Mathematics

Year:

2016

Language:

english

File:

PDF, 4.15 MB

english, 2016

4

Analytical Solutions of the Schrödinger Equation with Power Potentials

Karwowski, Jacek, Witek, Henryk A.

Journal:

Journal of the Chinese Chemical Society

Year:

2016

Language:

english

File:

PDF, 583 KB

english, 2016

5

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

Wahiduzzaman, Mohammad, Oliveira, Augusto F., Philipsen, Pier, Zhechkov, Lyuben, van Lenthe, Erik, Witek, Henryk A., Heine, Thomas

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 2.98 MB

english, 2013

6

Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature

Witek, Henryk A., Irle, Stephan

Journal:

Year:

2016

Language:

english

File:

PDF, 2.57 MB

english, 2016

7

Theoretical Interpretation of the UV−vis Spectrum of the CS 2 /Cl Complex in the Spectral Region 320−550 nm

Camacho, Cristopher, Cheng, Chi-Wen, Witek, Henryk A., Lee, Yuan-Pern

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.24 MB

english, 2010

8

Evolution of physical properties of conjugated systems

Wun-Fan Li, Marcin Andrzejak, Henryk A. Witek

Journal:

physica status solidi (b)

Year:

2012

Language:

english

File:

PDF, 1.21 MB

english, 2012

9

Infrared identification of the Criegee intermediates syn- and anti-CH3CHOO, and their distinct conformation-dependent reactivity

Lin, Hui-Yu, Huang, Yu-Hsuan, Wang, Xiaohong, Bowman, Joel M., Nishimura, Yoshifumi, Witek, Henryk A., Lee, Yuan-Pern

Journal:

Nature Communications

Year:

2015

Language:

english

File:

PDF, 1.14 MB

english, 2015

10

Comment on “Zhang–Zhang polynomials of cyclo-polyphenacenes” by Q. Guo, H. Deng, and D. Chen

Chou, Chien-Pin, Witek, Henryk A.

Journal:

Journal of Mathematical Chemistry

Year:

2012

Language:

english

File:

PDF, 90 KB

english, 2012

11

Infrared identification of the σ-complex of Cl-C6H6 in the reaction of chlorine atom and benzene in solid para-hydrogen

Bahou, Mohammed, Witek, Henryk, Lee, Yuan-Pern

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 925 KB

english, 2013

12

Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42

Edyta Małolepsza, Yuan-Pern Lee, Henryk A. Witek, Stephan Irle, Chun-Fu Lin, Horng-Ming Hsieh

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 1.17 MB

english, 2009

13

Theoretical Investigation of Molecular Properties of the First Excited State of the Phenoxyl Radical

Cheng, Chi-Wen, Lee, Yuan-Pern, Witek, Henryk A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 315 KB

english, 2008

14

Identifying and removing intruder states in multireference Mo̸ller–Plesset perturbation theory

Choe, Yoong-Kee, Witek, Henryk A., Finley, James P., Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 311 KB

english, 2001

15

Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method

Witek, Henryk A., Irle, Stephan, Morokuma, Keiji

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 334 KB

english, 2004

16

ZZ Polynomials for Isomers of (5,6)-Fullerenes Cn with n = 20â50

Witek, Henryk A., Kang, Jin-Su

Journal:

Year:

2020

File:

PDF, 6.37 MB

2020

17

The elusive excited states of bithiophene: a CASPT2 detective story

Marcin Andrzejak, Henryk A. Witek

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 513 KB

english, 2011

18

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni

Zheng, Guishan, Witek, Henryk A., Bobadova-Parvanova, Petia, Irle, Stephan, Musaev, Djamaladdin G., Prabhakar, Rajeev, Morokuma, Keiji, Lundberg, Marcus, Elstner, Marcus, Köhler, Christof, Frauenheim,

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 527 KB

english, 2007

19

Choice of Optimal Shift Parameter for the Intruder State Removal Techniques in Multireference Perturbation Theory

Chang, Shu-Wei, Witek, Henryk A.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 792 KB

english, 2012

20

Thieno[3,2- b ]pyrrolo Donor Fused with Benzothiadiazolo, Benzoselenadiazolo and Quinoxalino Acceptors: Synthesis, Characterization, and Molecular Properties

Cheng, Yen-Ju, Chen, Chiu-Hsiang, Ho, Yu-Ju, Chang, Shu-Wei, Witek, Henryk A., Hsu, Chain-Shu

Journal:

Organic Letters

Year:

2011

Language:

english

File:

PDF, 1.46 MB

english, 2011

21

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies

Smith, Daniel G. A., Jankowski, Piotr, Slawik, Michał, Witek, Henryk A., Patkowski, Konrad

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 738 KB

english, 2014

22

Biconfluent Heun equation in quantum chemistry: Harmonium and related systems

Karwowski, Jacek, Witek, Henryk A.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2014

Language:

english

File:

PDF, 369 KB

english, 2014

23

Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies †

Witek, Henryk A., Köhler, Christof, Frauenheim, Thomas, Morokuma, Keiji, Elstner, Marcus

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 171 KB

english, 2007

24

Telechemistry: Following Chemical Reactions via Cloud Using the Particle Photon Wi-Fi Module

Prabhu, Gurpur Rakesh D., Witek, Henryk, Urban, Pawel Lukasz

Journal:

React. Chem. Eng.

Year:

2019

Language:

english

File:

PDF, 1.50 MB

english, 2019

25

Detection of a Criegee Intermediate with an Unsaturated Hydrocarbon Substituent: Fourier-Transform Microwave Spectroscopy of Methyl Vinyl Ketone Oxide

Endo, Yasuki, Witek, Henryk A., Chung, Chen-An, Lee, Yuan-Pern

Journal:

Journal of Physical Chemistry A

Year:

2020

File:

PDF, 900 KB

2020

26

Mechanism of Back Electron Transfer in an Intermolecular Photoinduced Electron Transfer Reaction: Solvent as a Charge Mediator

Narra, Sudhakar, Nishimura, Yoshifumi, Witek, Henryk A., Shigeto, Shinsuke

Journal:

Year:

2014

Language:

english

File:

PDF, 724 KB

english, 2014

27

Telechemistry: Following Chemical Reactions via Cloud Using the Particle Photon Wi-Fi Module

Prabhu, Gurpur Rakesh D., Witek, Henryk, Urban, Pawel Lukasz

Journal:

React. Chem. Eng.

Year:

2019

File:

PDF, 1.50 MB

2019

28

Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra

Witek, Henryk A., Morokuma, Keiji, Stradomska, Anna

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 424 KB

english, 2004

29

Intruder state avoidance multireference Møller–Plesset perturbation theory

Henryk A. Witek, Yoong-Kee Choe, James P. Finley, Kimihiko Hirao

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 134 KB

english, 2002

30

Erratum: Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability [Phys. Rev. Lett. 107 , 175506 (2011)]

Fedorov, A. S., Fedorov, D. A., Kuzubov, A. A., Avramov, P. V., Nishimura, Y., Irle, S., Witek, Henryk A.

Journal:

Physical Review Letters

Year:

2012

File:

PDF, 23 KB

2012

31

Nucleotide-Dependent Bioautocatalytic Timer Reaction

Chen, Ting-Ru, Hsu, Ching-Fong, Chen, Chih-Lin, Witek, Henryk A., Urban, Pawel L.

Journal:

ACS Synthetic Biology

Year:

2016

Language:

english

File:

PDF, 1.91 MB

english, 2016

32

Sensitivity of Ammonia Interaction with Single-Walled Carbon Nanotube Bundles to the Presence of Defect Sites and Functionalities

Feng, Xue, Irle, Stephan, Witek, Henryk, Morokuma, Keiji, Vidic, Radisav, Borguet, Eric

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 315 KB

english, 2005

33

Choosing a proper complete active space in calculations for transition metal dimers: ground state of Mn2 revisited

Camacho, Cristopher, Yamamoto, Shigeyoshi, Witek, Henryk A.

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 816 KB

english, 2008

34

Theoretical study of noble-gas containing metal halides

Mou, Chun-Hao, Witek, Henryk A.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.10 MB

english, 2008

35

Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: Vibrational spectra and electronic structure of C[sub 28], C[sub 60], and C[sub 70]

Witek, Henryk A., Irle, Stephan, Zheng, Guishan, de Jong, Wibe A., Morokuma, Keiji

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 556 KB

english, 2006

36

Polarizability tensor invariants of H 2 , HD, and D 2

Raj, Ankit, Hamaguchi, Hiro-o, Witek, Henryk A.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.23 MB

english, 2018

37

Sub-Stoichiometric Reductive Etherification of Carbohydrate Substrates and One-Pot Protecting Group Manipulation

Chen, Chiao-Wen, Wang, Ching-Chi, Li, Xin-Ru, Witek, Henryk, Mong, Kwok-Kong Tony

Journal:

Organic & Biomolecular Chemistry

Year:

2020

Language:

english

File:

PDF, 1.09 MB

english, 2020

38

Clar Covers of Overlapping Benzenoids: Case of Two Identically-Oriented Parallelograms

Witek, Henryk A., Langner, Johanna

Journal:

Year:

2020

File:

PDF, 3.04 MB

2020

39

Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method

Henryk A. Witek, Keiji Morokuma

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 227 KB

english, 2004

40

FORMATION AND IDENTIFICATION OF INTERSTELLAR MOLECULE LINEAR C 5 H FROM PHOTOLYSIS OF METHANE DISPERSED IN SOLID NEON

Wu, Yu-Jong, Chen, Hui-Fen, Camacho, Cristopher, Witek, Henryk A., Hsu, Sheng-Chuan, Lin, Meng-Yeh, Chou, Sheng-Lung, Ogilvie, J. F., Cheng, Bing-Ming

Journal:

The Astrophysical Journal

Year:

2009

Language:

english

File:

PDF, 261 KB

english, 2009

41

Vibration–rotation interactions in H 2 , HD and D 2 : centrifugal distortion factors and the derivatives of polarisability invariants

Raj, Ankit, Witek, Henryk A., Hamaguchi, Hiro-o

Journal:

Molecular Physics

Year:

2019

Language:

english

File:

PDF, 2.80 MB

english, 2019

42

ZhangâZhang Polynomials of Ribbons

He, Bing-Hau, Chou, Chien-Pin, Langner, Johanna, Witek, Henryk A.

Journal:

Year:

2020

File:

PDF, 1.03 MB

2020

43

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

Page, Alister J., Chou, Chien-Pin, Pham, Buu Q., Witek, Henryk A., Irle, Stephan, Morokuma, Keiji

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 3.68 MB

english, 2013

44

Dynamics of the F[sub 2]+CH[sub 3]SCH[sub 3] reaction: A molecule-molecule reaction without entrance barrier

Lu, Yu-Ju, Lee, Lance, Pan, Jun-Wei, Witek, Henryk A., Lin, Jim J.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 388 KB

english, 2007

45

Automatized Parameterization of DFTB using Particle Swarm Optimization

Chou, Chien-Pin, Nishimura, Yoshifumi, Fan, Chin-Chai, Mazur, Grzegorz, Irle, Stephan, Witek, Henryk A.

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 1.79 MB

english, 2015

46

Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals

Witek, Henryk A., Chou, Chien-Pin, Mazur, Grzegorz, Nishimura, Yoshifumi, Irle, Stephan, Aradi, Bálint, Frauenheim, Thomas, Morokuma, Keiji

Journal:

Journal of the Chinese Chemical Society

Year:

2016

Language:

english

File:

PDF, 1.72 MB

english, 2016

47

Chemical clocks, oscillations, and other temporal effects in analytical chemistry: oddity or viable approach?

Prabhu, Gurpur Rakesh D., Witek, Henryk A., Urban, Pawel L.

Journal:

The Analyst (Royal Society of Chemistry)

Year:

2018

Language:

english

File:

PDF, 1.78 MB

english, 2018

48

Dispersion-corrected DFT struggles with predicting three-body interaction energies

Jankiewicz, Wojciech, Podeszwa, Rafal, Witek, Henryk A.

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 920 KB

english, 2018

49

Is Our Way of Thinking about Excited States Correct? Time-Resolved Dispersive IR Study on p-Nitroaniline

Sudhakar Narra, Shu-Wei Chang, Prof. Dr. Henryk A. Witek, Prof. Dr. Shinsuke Shigeto

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 480 KB

english, 2012

50

Intruder states in multireference perturbation theory: The ground state of manganese dimer

Cristopher Camacho, Henryk A. Witek, Shigeyoshi Yamamoto

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 520 KB

english, 2009

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