H.Bernhard Schlegel: search on Z-Library

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1

A toolkit to assist ONIOM calculations

Peng Tao, H. Bernhard Schlegel

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 240 KB

english, 2010

2

Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

H. Bernhard Schlegel

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 390 KB

english, 2003

3

Ab initio Ehrenfest dynamics

Li, Xiaosong, Tully, John C., Schlegel, H. Bernhard, Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 436 KB

english, 2005

4

Combining Synchronous Transit and Quasi-Newton Methods to Find Transition States

Peng, Chunyang, Bernhard Schlegel, H.

Journal:

Israel Journal of Chemistry

Year:

1993

Language:

english

File:

PDF, 489 KB

english, 1993

5

A theoretical study of ascorbic acid oxidation and HOO• / O 2 -• radical scavenging

Tu, Yi-Jung, Njus, David, Schlegel, H. Bernhard

Journal:

Organic & Biomolecular Chemistry

Year:

2017

Language:

english

File:

PDF, 1.88 MB

english, 2017

6

[IEEE 2017 IEEE International Conference on Data Mining Workshops (ICDMW) - New Orleans, LA (2017.11.18-2017.11.21)] 2017 IEEE International Conference on Data Mining Workshops (ICDMW) - Dealing with Class Imbalance the Scalable Way: Evaluation of Various Techniques Based on Classification Grade and Computational Complexity

Schlegel, Bernhard, Sick, Bernhard

Year:

2017

Language:

english

File:

PDF, 337 KB

english, 2017

7

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Peng, Chunyang, Ayala, Philippe Y., Schlegel, H. Bernhard, Frisch, Michael J.

Journal:

Journal of Computational Chemistry

Year:

1996

Language:

english

File:

PDF, 614 KB

english, 1996

8

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 528 KB

english, 1982

9

A direct method for the location of the lowest energy point on a potential surface crossing

Michael J. Bearpark, Michael A. Robb, H. Bernhard Schlegel

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 495 KB

english, 1994

10

Geometry optimization methods for modeling large molecules

Ödön Farkas, H. Bernhard Schlegel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 175 KB

english, 2003

11

Evolution of mitochondrial gene orders in echinoderms

Marleen Perseke, Guido Fritzsch, Kai Ramsch, Matthias Bernt, Daniel Merkle, Martin Middendorf, Detlef Bernhard, Peter F. Stadler, Martin Schlegel

Journal:

Molecular Phylogenetics and Evolution

Year:

2008

Language:

english

File:

PDF, 560 KB

english, 2008

12

Mitochondrial genome evolution in Ophiuroidea, Echinoidea, and Holothuroidea: Insights in phylogenetic relationships of Echinodermata

Marleen Perseke, Detlef Bernhard, Guido Fritzsch, Franz Brümmer, Peter F. Stadler, Martin Schlegel

Journal:

Molecular Phylogenetics and Evolution

Year:

2010

Language:

english

File:

PDF, 502 KB

english, 2010

13

Conformal radiotherapy of challenging paraspinal tumors using a multiple arc segment technique

Andrea Pirzkall, Frank Lohr, Bernhard Rhein, Angelika Höss, Wolfgang Schlegel, Michael Wannenmacher, Jürgen Debus

Journal:

International Journal of Radiation Oncology*Biology*Physics

Year:

2000

Language:

english

File:

PDF, 1.55 MB

english, 2000

14

Transformation between Cartesian and pure spherical harmonic Gaussians

H. Bernhard Schlegel, Michael J. Frisch

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 299 KB

english, 1995

15

Phylogenetic Analysis of Complete Small Subunit Ribosomal RNA Coding Region of Myxidium lieberkuehni: Evidence that Myxozoa are Metazoa and Related to the Bilateria

Martin Schlegel, Jiří Lom, Alexandra Stechmann, Detlef Bernhard, Detlef Leipe, Iva Dyková, Mitchell L. Sogin

Journal:

Archiv für Protistenkunde

Year:

1996

Language:

english

File:

PDF, 1.64 MB

english, 1996

16

AMBER Force Field Parameters for the Naturally Occurring Modified Nucleosides in RNA

Aduri, Raviprasad, Psciuk, Brian T., Saro, Pirro, Taniga, Hariprakash, Schlegel, H. Bernhard, SantaLucia, John

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 332 KB

english, 2007

17

Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology

Wong, Kim F., Sonnenberg, Jason L., Paesani, Francesco, Yamamoto, Takeshi, Vaníček, Jiří, Zhang, Wei, Schlegel, H. Bernhard, Case, David A., Cheatham, Thomas E., Miller, William H., Voth, Gregory

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 1023 KB

english, 2010

18

On the Physical Origin of Blue-Shifted Hydrogen Bonds

Li, Xiaosong, Liu, Lei, Schlegel, H. Bernhard

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 189 KB

english, 2002

19

An MC-SCF study of the thermal cycloaddition of two ethylenes

Bernardi, Fernando, Bottoni, Andrea, Robb, Michael A., Schlegel, H. Bernhard, Tonachini, Glauco

Journal:

Journal of the American Chemical Society

Year:

1985

Language:

english

File:

PDF, 564 KB

english, 1985

20

Effects of Electronic Mixing in Ruthenium(II) Complexes with Two Equivalent Acceptor Ligands. Spectroscopic, Electrochemical, and Computational Studies

Allard, Marco M., Odongo, Onduru. S., Lee, Mandy M., Chen, Yuan-Jang, Endicott, John F., Schlegel, H. Bernhard

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 3.51 MB

english, 2010

21

Computational Modeling of the Triplet Metal-to-Ligand Charge-Transfer Excited-State Structures of Mono-Bipyridine–Ruthenium(II) Complexes and Comparisons to their 77 K Emission Band Shapes

Lord, Richard L., Allard, Marco M., Thomas, Ryan A., Odongo, Onduro S., Schlegel, H. Bernhard, Chen, Yuan-Jang, Endicott, John F.

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 2.79 MB

english, 2013

22

Investigation of the Electronic, Photosubstitution, Redox, and Surface Properties of New Ruthenium(II)-Containing Amphiphiles

Lesh, Frank D., Allard, Marco M., Shanmugam, Rama, Hryhorczuk, Lew M., Endicott, John F., Schlegel, H. Bernhard, Verani, Cláudio N.

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 3.79 MB

english, 2011

23

Methods for optimizing large molecules. II. Quadratic search

Farkas, Ödön, Schlegel, H. Bernhard

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 333 KB

english, 1999

24

A density functional theory and spectroscopic study of intramolecular quenching of metal-to-ligand charge-transfer excited states in some mono-bipyridine ruthenium(II) complexes

Mazumder, Shivnath, Thomas, Ryan A., Lord, Richard L., Schlegel, H. Bernhard, Endicott, John F.

Journal:

Canadian Journal of Chemistry

Year:

2014

File:

PDF, 4.03 MB

2014

25

Energy Dependence of the Ruthenium(II)-Bipyridine Metal-to-Ligand-Charge-Transfer Excited State Radiative Lifetimes: Effects of ππ*(bipyridine) Mixing

Thomas, Ryan A., Tsai, Chia Nung, Mazumder, Shivnath, Lu, I Chen, Lord, Richard L., Schlegel, H. Bernhard, Chen, Yuan Jang, Endicott, John F.

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 1.88 MB

english, 2015

26

Heats of formation of chlorosilanes (SiHmCln) calculated by ab initio molecular orbital methods

Su, Ming Der, Schlegel, H. Bernhard

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 438 KB

english, 1993

27

Metal-to-Ligand Charge-Transfer Emissions of Ruthenium(II) Pentaammine Complexes with Monodentate Aromatic Acceptor Ligands and Distortion Patterns of their Lowest Energy Triplet Excited States

Tsai, Chia Nung, Mazumder, Shivnath, Zhang, Xiu Zhu, Schlegel, H. Bernhard, Chen, Yuan Jang, Endicott, John F.

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 2.80 MB

english, 2015

28

Prognostic Value of O-(2-[18F]-Fluoroethyl)-L-Tyrosine-Positron Emission Tomography Imaging for Histopathologic Characteristics and Progression-Free Survival in Patients with Low-Grade Glioma

Bette, Stefanie, Gempt, Jens, Delbridge, Claire, Kirschke, Jan S., Schlegel, Juergen, Foerster, Stefan, Huber, Thomas, Pyka, Thomas, Zimmer, Claus, Meyer, Bernhard, Ringel, Florian

Journal:

World Neurosurgery

Year:

2016

Language:

english

File:

PDF, 8.10 MB

english, 2016

29

Are Very Small Emission Quantum Yields Characteristic of Pure Metal-to-Ligand Charge-Transfer Excited States of Ruthenium(II)-(Acceptor Ligand) Chromophores?

Tsai, Chia Nung, Mazumder, Shivnath, Zhang, Xiu Zhu, Schlegel, H. Bernhard, Chen, Yuan Jang, Endicott, John F.

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 2.45 MB

english, 2016

30

Path optimization by a variational reaction coordinate method. II. Improved computational efficiency through internal coordinates and surface interpolation

Birkholz, Adam B., Schlegel, H. Bernhard

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.47 MB

english, 2016

31

Improved pK a Prediction of Substituted Alcohols, Phenols and Hydroperoxides in Aqueous Medium Using DFT and a Cluster-Continuum Solvation Model

Thapa, Bishnu, Schlegel, H. Bernhard

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 1.45 MB

english, 2017

32

Moving Second Courses of Radiotherapy Forward: Early Re-Irradiation After Surgical Resection for Recurrent Gliomas Improves Efficacy With Excellent Tolerability

Combs, Stephanie E, Kessel, Kerstin A, Hesse, Josefine, Straube, Christoph, Zimmer, Claus, Schmidt-Graf, Friederike, Schlegel, Jürgen, Gempt, Jens, Meyer, Bernhard

Journal:

Year:

2018

Language:

english

File:

PDF, 782 KB

english, 2018

33

Photophysical characterization of a highly luminescent divalent-europium-containing azacryptate

Jenks, Tyler C., Bailey, Matthew D., Corbin, Brooke A., Kuda-Wedagedara, Akhila N. W., Martin, Philip D., Schlegel, H. Bernhard, Rabuffetti, Federico A., Allen, Matthew J.

Journal:

Chemical Communications

Year:

2018

Language:

english

File:

PDF, 1.71 MB

english, 2018

34

[IEEE 2018 IEEE 3rd International Conference on Big Data Analysis (ICBDA) - Shanghai, China (2018.3.9-2018.3.12)] 2018 IEEE 3rd International Conference on Big Data Analysis (ICBDA) - Generalizing application agnostic remaining useful life estimation using data-driven open source algorithms

Schlegel, Bernhard, Mrowca, Artur, Wolf, Peter, Sick, Bernhard, Steinhorst, Sebastian

Year:

2018

Language:

english

File:

PDF, 377 KB

english, 2018

35

Computational study on nature of transition structure for oxygen transfer from dioxirane and carbonyloxide

Baboul, Anwar G., Schlegel, H. Bernhard, Glukhovtsev, Mikhail N., Bach, Robert D.

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 559 KB

english, 1998

36

Geometry optimization of Kringle 1 of plasminogen using the PM3 semiempirical method

Andrew D. Daniels, Gustavo E. Scuseria, Ödön Farkas, H. Bernhard Schlegel

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 212 KB

english, 2000

37

Synthesis, Structure, and Molecular Orbital Calculations of (Pyrazolato)vanadium(III) Complexes − Understanding η2-Pyrazolato Ligand Coordination on d2 Metal Centers

Karl R. Gust, John E. Knox, Mary Jane Heeg, H. Bernhard Schlegel, Charles H. Winter

Journal:

European Journal of Inorganic Chemistry

Year:

2002

File:

PDF, 48 KB

2002

38

Synthesis, Structure, and Molecular Orbital Calculations of (Pyrazolato)vanadium(III) Complexes − Understanding η2-Pyrazolato Ligand Coordination on d2 Metal Centers

Karl R. Gust, John E. Knox, Mary Jane Heeg, H. Bernhard Schlegel, Charles H. Winter

Journal:

European Journal of Inorganic Chemistry

Year:

2002

Language:

english

File:

PDF, 176 KB

english, 2002

39

Synthesis, Structure, and Molecular Orbital Calculations of Chromium(III) and Iron(III) Complexes Containing η2-Pyrazolato Ligands

Karl R. Gust, John E. Knox, Mary Jane Heeg, H. Bernhard Schlegel, Charles H. Winter

Journal:

Angewandte Chemie

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

40

Synthesis, Structure, and Molecular Orbital Calculations of Chromium(III) and Iron(III) Complexes Containing η2-Pyrazolato Ligands

Karl R. Gust, John E. Knox, Mary Jane Heeg, H. Bernhard Schlegel, Charles H. Winter

Journal:

Angewandte Chemie International Edition

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

41

ChemInform Abstract: Structures, Energetics, and Transition States of the Silicon—Phosphorus Compounds Si2PHn (n = 7, 5, 3, 1). An ab initio Molecular Orbital Study.

Joanne M. Wittbrodt, Bernhard H. Schlegel

Journal:

Year:

2000

File:

PDF, 30 KB

2000

42

Theoretical Investigation of Uranyl Dihydroxide: Oxo Ligand Exchange, Water Catalysis, and Vibrational Spectra

Hrant P. Hratchian, Jason L. Sonnenberg, P. Jeffrey Hay, Richard L. Martin, Bruce E. Bursten, H. Bernhard Schlegel

Journal:

Year:

2005

File:

PDF, 8 KB

2005

43

Clonal expansions of CD4+ B helper T cells in autoimmune myasthenia gravis

Björn Tackenberg, Jens Kruth, Johanna E. Bartholomaeus, Kerstin Schlegel, Wolfgang H. Oertel, Nicholas Willcox, Bernhard Hemmer, Norbert Sommer

Journal:

European Journal of Immunology

Year:

2007

Language:

english

File:

PDF, 467 KB

english, 2007

44

Synthesis, Characterization, and Hydrolysis Products of (η2-tBu2pz)AlH(μ:η1,η1-tBu2pz)2AlH2 − Structural Characterization of a Complex Containing η1-, η2-, and μ:η1,η1-Pyrazolato Ligands and a Complex Containing a Terminal Hydroxo Ligand

Zhengkun Yu, John E. Knox, Andrey V. Korolev, Mary Jane Heeg, H. Bernhard Schlegel, Charles H. Winter

Journal:

European Journal of Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 192 KB

english, 2005

45

Unexpected Formation of a Cobalt(III) Phenoxazinylate Electron Reservoir

Frank D. Lesh, Richard L. Lord, Mary Jane Heeg, H. Bernhard Schlegel, Cláudio N. Verani

Journal:

European Journal of Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 376 KB

english, 2012

46

Protein synthesis in murine organs during postimplantation development detected by two-dimensional gel electrophoresis

Claudia Praxmayer, Karl-Friedrich Murach, Bernhard Baumgartner, Friedrich Aberger, Elisabeth Schlegel, Prof. Karl Illmensee

Journal:

ELECTROPHORESIS

Year:

1992

Language:

english

File:

PDF, 370 KB

english, 1992

47

Comparison of protein analysis between embryonic and extraembryonic tissues during the 11th day of gestation of the mouse

Bernhard G. Baumgartner, Karl-friedrich Murach, Elisabeth Schlegel, Claudia Praxmayer, Prof. Karl Illmensee

Journal:

ELECTROPHORESIS

Year:

1994

Language:

english

File:

PDF, 822 KB

english, 1994

48

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Thom Vreven, Keiji Morokuma, Ödön Farkas, H. Bernhard Schlegel, Michael J. Frisch

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 271 KB

english, 2003

49

On the additivity of basis set effects in some simple fluorine containing systems

Edgar W. Ignacio, H. Bernhard Schlegel

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 705 KB

english, 1991

50

Phylogenetic Relationships within the Class Spirotrichea (Ciliophora) Inferred from Small Subunit rRNA Gene Sequences

Detlef Bernhard, Alexandra Stechmann, Wilhelm Foissner, Dieter Ammermann, Manuela Hehn, Martin Schlegel

Journal:

Molecular Phylogenetics and Evolution

Year:

2001

Language:

english

File:

PDF, 118 KB

english, 2001

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