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1

Introduction to proceedings of Molecular Quantum Mechanics 2013: electron correlation: the many-body problem at the heart of chemistry

Head-Gordon, Martin, Lüthi, Hans Peter, Gauss, Jürgen, Schaefer, Henry F., Stanton, John F.

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 40 KB

english, 2014

2

The bromine nuclear quadrupole moment revisited

Stopkowicz, Stella, Cheng, Lan, Harding, Michael E., Puzzarini, Cristina, Gauss, Jürgen

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 120 KB

english, 2013

3

The Grignard Reaction-Unraveling a Chemical Puzzle

Peltzer, Raphael M, Gauss, Jürgen, Eisenstein, Odile, Cascella, Michele

Journal:

Journal of the American Chemical Society

Year:

2020

Language:

english

File:

PDF, 3.30 MB

english, 2020

4

The accuracy of molecular dipole moments in standard electronic structure calculations

Keld L Bak, Jürgen Gauss, Trygve Helgaker, Poul Jørgensen, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 116 KB

english, 2000

5

Structure, stabilization energies and chemical shifts of the cyclobutenyl cation. Does it have ‘aromatic’ homocyclopropenium ion character? An ab initio study

Stefan Sieber, Paul v. R. Schleyer, André Henry Otto, Jürgen Gauss, Felix Reichel, Dieter Cremer

Journal:

Journal of Physical Organic Chemistry

Year:

1993

Language:

english

File:

PDF, 1.15 MB

english, 1993

6

Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations

Heckert, Miriam, KÁllay ‡, MihÁly, Gauss †, Jürgen

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 177 KB

english, 2005

7

A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

Sałek ¶, Paweł, Helgaker *, Trygve, Vahtras, Olav, Ågren, Hans, Jonsson ⊥, Dan, Gauss, Jürgen

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 176 KB

english, 2005

8

Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometry

Cazzoli, Gabriele, Puzzarini, Cristina, Gauss, Jürgen

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 521 KB

english, 2012

9

Analytic energy derivatives in relativistic quantum chemistry

Cheng, Lan, Stopkowicz, Stella, Gauss, Jürgen

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 676 KB

english, 2014

10

Quantum-chemical determination of Born–Oppenheimer breakdown parameters for rotational constants: the open-shell species CN, CO + and BO

Puzzarini, Cristina, Gauss, Jürgen

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 115 KB

english, 2013

11

The Born–Oppenheimer equilibrium bond distance of GeO from millimetre- and submillimetre-wave spectra and quantum-chemical calculations

Bizzocchi, Luca, Esposti, Claudio Degli, Dore, Luca, Gauss, Jürgen, Puzzarini, Cristina

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 170 KB

english, 2015

12

Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects

Cheng, Lan, Gauss, Jürgen, Stanton, John F.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.81 MB

english, 2015

13

Foreword

Gauss, Jürgen, Helgaker, Trygve, Stanton, John F.

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 216 KB

english, 2012

14

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

Cheng, Lan, Gauss, Jürgen, Ruscic, Branko, Armentrout, Peter B., Stanton, John F.

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 493 KB

english, 2017

15

Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac–Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium

Lipparini, Filippo, Kirsch, Till, Köhn, Andreas, Gauss, Jürgen

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 536 KB

english, 2017

16

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods

Cheng, Lan, Wang, Fan, Stanton, John F., Gauss, Jürgen

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1021 KB

english, 2018

17

Equilibrium structure of LiCCH

Jürgen Gauss, John F. Stanton

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 398 KB

english, 2000

18

New Carbaalanes − (AlMe)8(CCH2Me)5(C≡C−Me) and the THF Adduct (AlMe)8(CCH2Me)5H·2THF

Werner Uhl, Frank Breher, Alphonse Mbonimana, Jürgen Gauss, Detlev Haase, Arne Lützen, Wolfgang Saak

Journal:

European Journal of Inorganic Chemistry

Year:

2001

Language:

english

File:

PDF, 419 KB

english, 2001

19

Zur Bildung von Dioxiran aus Carbonyloxid

Prof. Dr. Dieter Cremer, Dr. Thomas Schmidt, Jürgen Gauss, Dr. T. P. Radhakrishnan

Journal:

Angewandte Chemie

Year:

1988

Language:

german

File:

PDF, 232 KB

german, 1988

20

Dimethyldioxasiliran

Andreas Patyk, Dr. Wolfram Sander, Jürgen Gauss, Prof. Dr. Dieter Cremer

Journal:

Angewandte Chemie

Year:

1989

Language:

german

File:

PDF, 361 KB

german, 1989

21

[Ga(C5H5)]: Synthese, Identifizierung und ab-initio-Untersuchungen

Dagmar Loos, Prof. Dr. Hansgeorg Schnöckel, Dr. Jürgen Gauss, Uwe Schneider

Journal:

Angewandte Chemie

Year:

1992

File:

PDF, 436 KB

1992

22

Erzeugung des Allyl-Kations in supersaurer Tieftemperatur-Matrix

Dr. Peter Buzek, Prof. Paul von R. Schleyer, Dr. Hrvoj Vančik, Dr. Zlatko Mihalic, Jürgen Gauss

Journal:

Angewandte Chemie

Year:

1994

Language:

german

File:

PDF, 498 KB

german, 1994

23

Die Bindungsverhältnisse in schweren Analoga des Cyanwasserstoffs: der merkwürdige Fall des HPSi

Valerio Lattanzi, Sven Thorwirth, DeWayne T. Halfen, Leonie Anna Mück, Lucy M. Ziurys, Patrick Thaddeus, Jürgen Gauss, Michael C. McCarthy

Journal:

Angewandte Chemie

Year:

2010

Language:

german

File:

PDF, 339 KB

german, 2010

24

1,2-Dihydroborete: Structure of a Potential Homoaromatic System

Priv.-Doz. Dr. Dieter Cremer, Jürgen Gauss, Prof. Paul von Ragué Schleyer, Dr. Peter H. M. Budzelaar

Journal:

Angewandte Chemie International Edition

Year:

1984

Language:

english

File:

PDF, 253 KB

english, 1984

25

Formation of Dioxirane from Carbonyl Oxide

Prof. Dr. Dieter Cremer, Dr. Thomas Schmidt, Dipl.-Chem. Jürgen Gauss, Dr. T. P. Radhakrishnan

Journal:

Angewandte Chemie International Edition

Year:

1988

Language:

english

File:

PDF, 257 KB

english, 1988

26

Dimethyldioxasilirane

Dipl.-Chem. Andreas Patyk, Dr. Wolfram Sander, Dipl.-Chem. Jürgen Gauss, Prof. Dr. Dieter Cremer

Journal:

Angewandte Chemie International Edition

Year:

1989

Language:

english

File:

PDF, 393 KB

english, 1989

27

[Ga(C5H5)]: Synthesis, Identification, and Ab Initio Investigations

Dipl.-Chem. Dagmar Loos, Prof. Dr. Hansgeorg Schnöckel, Dr. Jürgen Gauss, Dipl.-Chem. Uwe Schneider

Journal:

Angewandte Chemie International Edition

Year:

1992

Language:

english

File:

PDF, 413 KB

english, 1992

28

Generation of the Parent Allyl Cation in a Superacid Cryogenic Matrix

Dr. Peter Buzek, Prof. Paul von R. Schleyer, Dr. Hrvoj Vančik, Dr. Zlatko Mihalic, Dr. Jürgen Gauss

Journal:

Angewandte Chemie International Edition

Year:

1994

Language:

english

File:

PDF, 454 KB

english, 1994

29

Bonding in the Heavy Analogue of Hydrogen Cyanide: The Curious Case of Bridged HPSi

Valerio Lattanzi, Sven Thorwirth, DeWayne T. Halfen, Leonie Anna Mück, Lucy M. Ziurys, Patrick Thaddeus, Jürgen Gauss, Michael C. McCarthy

Journal:

Angewandte Chemie International Edition

Year:

2010

Language:

english

File:

PDF, 358 KB

english, 2010

30

Difluoro- and Dichlorodioxasilirane

Andreas Patyk, Wolfram Sander, Jürgen Gauss, Dieter Cremer

Journal:

European Journal of Inorganic Chemistry

Year:

1990

Language:

english

File:

PDF, 206 KB

english, 1990

31

Gas-Phase Detection of HSOH: Synthesis by Flash Vacuum Pyrolysis of Di-tert-butyl Sulfoxide and Rotational-Torsional Spectrum

Gisbert Winnewisser, Frank Lewen, Sven Thorwirth, Markus Behnke, Josef Hahn, Jürgen Gauss, Eric Herbst

Journal:

Chemistry - A European Journal

Year:

2003

Language:

english

File:

PDF, 284 KB

english, 2003

32

Low-Pressure Pyrolysis of tBu2SO: Synthesis and IR Spectroscopic Detection of HSOH

Helmut Beckers, Simone Esser, Thorsten Metzroth, Markus Behnke, Helge Willner, Jürgen Gauss, Josef Hahn

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 421 KB

english, 2006

33

Electron-Correlated Approaches for the Calculation of NMR Chemical Shifts

Jurgen Gauss, John F. Stanton

Journal:

Year:

2002

File:

PDF, 24 KB

2002

34

Determining the Geometry of Hydrogen Bonds in Solids with Picometer Accuracy by Quantum-Chemical Calculations and NMR Spectroscopy

Martin Schulz-Dobrick, Thorsten Metzroth, Hans Wolfgang Spiess, Jürgen Gauss, Ingo Schnell

Journal:

Year:

2005

Language:

english

File:

PDF, 341 KB

english, 2005

35

An unconventional scf method for calculations on large molecules

Dieter Cremer, JüRgen Gauss

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 691 KB

english, 1986

36

Implementation of analytical energy gradients at third- and fourth-order Møller-Plesset perturbation theory

Jürgen Gauss, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 699 KB

english, 1987

37

The IR spectra of carbonyl oxide and dioxirane: a theoretical investigation at a correlated level

Jürgen Gauss, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 429 KB

english, 1987

38

Analytical evaluation of energy gradients in quadratic configuration interaction theory

Jürgen Gauss, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 454 KB

english, 1988

39

Analytical differentiation of the energy contribution due to triple excitations in fourth-order Møller-Plesset perturbation theory

Jürgen Gauss, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 484 KB

english, 1988

40

Analytical differentiation of the energy contribution due to triple excitations in quadratic configuration interaction theory

Jürgen Gauss, Dieter Cremer

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 420 KB

english, 1989

41

Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions

Jürgen Gauss, Walter J. Lauderdale, John F. Stanton, John D. Watts, Rodney J. Bartlett

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 768 KB

english, 1991

42

Many-body perturbation theory with a restricted open-shell Hartree—Fock reference

Walter J. Lauderdale, John F. Stanton, Jürgen Gauss, John D. Watts, Rodney J. Bartlett

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 550 KB

english, 1991

43

Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 518 KB

english, 1992

44

The geometry of TiH2−6 and VH−6

Volker Jonas, Gernot Frenking, Jürgen Gauss

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 709 KB

english, 1992

45

Analytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree—Fock reference functions

John F. Stanton, Jürgen Gauss, Rodney J. Bartlett

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 352 KB

english, 1992

46

Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T),and QCISD(T)

John D. Watts, Jürgen Gauss, Rodney J. Bartlett

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 540 KB

english, 1992

47

A CCSD (T) investigation of carbonyl oxide and dioxirane. Equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies

Dieter Cremer, Jürgen Gauss, Elfi Kraka, John F. Stanton, Rodney J. Bartlett

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 884 KB

english, 1993

48

GIAO-MBPT(3) and GIAO-SDQ-MBPT(4) calculations of nuclear magnetic shielding constants

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 619 KB

english, 1994

49

Accurate computations of 77Se NMR chemical shifts with the GIAO-CCSD method

Michael Bühl, Jürgen Gauss, John F. Stanton

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 358 KB

english, 1995

50

The electron correlation contribution to the nuclear magnetic shielding tensor of the hydrogen molecule

Dage Sundholm, Jürgen Gauss, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 327 KB

english, 1995