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Brändas, Erkki, Professor EmeritusORCID iD iconorcid.org/0000-0001-5788-7982
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Publications (10 of 71) Show all publications
Brändas, E. (2018). A Simple Communication Hypothesis: The Process of Evolution Reconsidered. Paper presented at QSCP XXI. Progress in Theoretical Chemistry and Physics, 31, 381-404
Open this publication in new window or tab >>A Simple Communication Hypothesis: The Process of Evolution Reconsidered
2018 (English)In: Progress in Theoretical Chemistry and Physics, ISSN 1567-7354, Vol. 31, p. 381-404Article, review/survey (Refereed) Published
Abstract [en]

The scientific basis of Darwinian evolution is reconsidered from the recent progress in chemistry and physics. The idea, promoting a stochastic communication hypothesis, reflects Kant’s famed insight that ‘space and time are the two essential forms of human sensibility’, translated to modern practices of quantum science. The formulation is commensurate with pioneering quantum mechanics, yet extended to take account of dissipative dynamics of open systems incorporating some fundamental features of special and general relativity. In particular we apply the idea to the class of Correlated Dissipative Structures, CDS, in biology construed to sanction fundamental processes in biological systems at finite temperatures, ordering precise spatio-temporal scales of free energy configurations subject to the Correlated Dissipative Ensemble, CDE. The modern scientific approach is appraised and extended incorporating both the material- as well as the immaterial parts of the Universe with significant inferences regarding processes governed by an evolved program. The latter suggests a new understanding of the controversy of molecular- versus evolutionary biology. It is demonstrated by numerous examples that such an all-inclusive description of Nature, including the law of self-reference, widens the notion of evolution from the micro- to the cosmic rank of our Universe.   

Place, publisher, year, edition, pages
Springer, 2018
Keywords
Density matrix, Space – time, Stochastic communication, Evolution, Correlated Dissipative Structure, CDS, Correlated Dissipative Ensemble, CDE
National Category
Theoretical Chemistry
Research subject
Chemistry with Specialisation in Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-369350 (URN)10.1007/978-3-319-74582-4_20 (DOI)
Conference
QSCP XXI
Funder
Swedish Foundation for Strategic Research
Available from: 2018-12-12 Created: 2018-12-12 Last updated: 2018-12-13Bibliographically approved
Sabin, J. R. & Brändas, E. (Eds.). (2018). Advances in Quantum Chemistry Vol. 77 (77ed.). London: Elsevier
Open this publication in new window or tab >>Advances in Quantum Chemistry Vol. 77
2018 (English)Collection (editor) (Refereed)
Abstract [en]

With this preface we are happy to present volume 77 of the Advances in Quantum Chemistry to our readers. In the present volume we portray a varied set of dishes of scientific accomplishments, which we hope will be both stimulating and provoke discussion. The tray begins with general topics in Life Sciences and Medicine, and continues with fundamental applications of Aromatic Maps, followed by considering more exact treatments of quantum systems, like accurate few particle calculations, determinations of relativistic ionization cross sections, and then via quantum control of optical frequency combs to the admittance of endohedral confinement, non-Hermitian descriptions of electron-molecule resonances and finally in the development of spheroidal coordinates for Coulomb Sturmians for the speed-up of molecular calculations.

The introductory article concerns an added celebration of the scientific leadership of Per-Olov Löwdin, see the AQC Löwdin Memorial Volume, issue 74 for original contributions. The author, a student “getting lost” in the research organizations of high-tech world-wide industries like Sandvik AB, and IBM, did not abandon the field as he later joined the IBM Almaden Research in San Jose as their Director of Quantum Chemistry. Through his lead involvement in the IBM-Roche collaboration he developed growing concerns regarding Life Sciences and Medicine, which upon retirement encouraged him to found his own company, while writing a highly praised book on nano-technology.

The second chapter continues the Life Science theme with a fundamental delving into the topic of the origin of life. Using quantum entanglement algorithms for duplex RNA genome systems, interesting replacement repair enzymes outline entanglement-enabled bases for e.g. age-related disorders, like Huntington’s-, Alzheimers’ decease etc.

After these two chapters there follows an up-to-date and detailed review of electron-atom collision processes, including relativistic effects, with particular theoretical considerations to electron impact on inner-shell ionization cross sections of neutral atoms with atomic numbers matching appropriate L, M, shells and subshells.

In chapter 4, the father of the connectivity index in chemical graph theory, reviews the structural approach of aromaticity, from the well-known concepts of Kekulé (valence structures), Pauling (bond orders) and Clar (aromatic sextet) to modern characterizations of local and global aromaticities.

The authors of the ensuing chapter advance an accurate method for the description of the stability of three-particle systems, by treating all the particles on an equal footing exploring the effects of nuclear motion and electron correlation in few-body systems.

Chapter 6 discusses some aspects of excitation in ultracold systems.  The authors describe a system they have developed to achieve adiabatic excitations, which is a step towards experimental realization.

In chapter 7, the authors study endohedral cavity effects of hydrogen dipole oscillator strength sum rules Sk and Ik, showing that they are strongly affected by the confinement strength with potential implications in material science.

The theoretical background for the treatment of atom/molecule resonances using complex scaled multi-configurational methods is developed in chapter 8, and reviewed in some detail. Novel applications to low-energy electron-atom/molecules scattering resonances are presented and compared with other methods and experiment.

In the final chapter Coulomb Sturmian functions, defined in spheroidal coordinates, are shown to substantially speed the convergence for molecular calculations, while exhibiting the characteristic feature of preferred bond directions around an atom in contrast to utilizing the customary Coulomb spherical basis.   

As presented above, volume 77 prepares a large dish that contains an assorted mix of courses, involving both fundamental theory and state-of-the-art applications. The contributing authors have fostered great efforts to share their knowledge and visions. As series editors, we hope that the present volume will transmit the same delight and satisfaction as we, and also the contributors, did exhibit during the preparation of this volume.

 

John R. Sabin

Erkki J. Brändas

Place, publisher, year, edition, pages
London: Elsevier, 2018. p. 432 Edition: 77
Series
Advances in Quantum Chemistry, ISSN 0065-3276 ; 77
National Category
Theoretical Chemistry
Research subject
Chemistry with Specialisation in Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-369353 (URN)9780128137109 (ISBN)9780128137116 (ISBN)
Available from: 2018-12-12 Created: 2018-12-12 Last updated: 2018-12-14Bibliographically approved
Brändas, E. J. (2018). Molecular theory of the genetic code. Molecular Physics, 116(19-20), 2622-2632
Open this publication in new window or tab >>Molecular theory of the genetic code
2018 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 116, no 19-20, p. 2622-2632Article in journal (Refereed) Published
Abstract [en]

This article honours Michael Baer on the occasion of his 80th birthday and celebrates his scientific contributions to non-adiabatic chemical physics. This undertaking prompts the presentation of a first principles molecular theory of the genetic code. Jacques Monod's classic essay, 'Chance and Necessity', is exercised as a platform for this discussion. In particular the controversial concept of teleonomy is considered and evaluated in relation to modern developments in chemical physics.

Keywords
Density matrix, non-adiabatic theory, genetic code, Poisson distribution, correlated dissipative structure
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-364069 (URN)10.1080/00268976.2018.1471227 (DOI)000442634600022 ()
Funder
Swedish Foundation for Strategic Research
Available from: 2018-11-26 Created: 2018-11-26 Last updated: 2018-11-26Bibliographically approved
Hoffmann, M. & Brändas, E. (2018). Preface. Paper presented at IXth Congress of the International Society for Theoretical Chemical Physics, Grand Forks, North Dakota, U.S.A., July 17-22, 2016. International Journal of Quantum Chemistry, 118(1), Article ID e25517.
Open this publication in new window or tab >>Preface
2018 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 118, no 1, article id e25517Article in journal, Editorial material (Other academic) Published
Place, publisher, year, edition, pages
John Wiley & Sons, 2018
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-349318 (URN)10.1002/qua.25517 (DOI)000419994100005 ()
Conference
IXth Congress of the International Society for Theoretical Chemical Physics, Grand Forks, North Dakota, U.S.A., July 17-22, 2016
Available from: 2018-04-26 Created: 2018-04-26 Last updated: 2018-04-26Bibliographically approved
Brändas, E. & Hoffmann, M. (2018). Preface. Paper presented at Ninth Congress of the International Society for TheoreticalChemical Physics(ISTCP-IX), Grand Forks, North Dakota,U.S.A., July 17 to 22, 2016.. International Journal of Quantum Chemistry, 118(1), 1-2, Article ID e25517.
Open this publication in new window or tab >>Preface
2018 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 118, no 1, p. 1-2, article id e25517Article in journal, Editorial material (Refereed) Published
Abstract [en]

This volume collects 11 selected papers from the scientific contributions presented at the Ninth Congress of the International Society for Theoretical Chemical Physics (ISTCP-IX), organized by the team led by Professor Mark Hoffmann at the University of North Dakota, Grand Forks, North Dakota, U.S.A., from July 17 to 22, 2016. The ISTCP-IX Congress in Grand Forks followed the format established at the eight previous meetings:

 

ISTCP-I:               Professor Ramon Carbo-Dorca, Girona (Spain), June 28 - July 3, 1993

ISTCP-II:             Professor Sean P. McGlynn, New Orleans (LA, USA), April 9 - 13, 1996

ISTCP-III:            Professor Miguel Castro, Mexico City (DF, Mexico), November 8 - 13, 1999

ISTCP-IV:            Professor Jean Maruani, Marly-le-Roi (Paris, France), July 9 - 16, 2002

ISTCP-V:             Professor Peter Politzer, New Orleans (LA, USA), July 20 - 26, 2005

ISTCP-VI :           Professor Yan Alexander Wang, Vancouver (BC, Canada), July 19 - 24, 2008

ISTCP-VI I:          Professor Hiromi Nakai, Waseda (Tokyo, Japan), September 2 - 8, 2011

ISTCP-VIII:         Professor Péter Surján, Eötvös (Budapest, Hungary), August 25 – 31, 2013.

 

 

The 2016 venue offered the possibility for the approximately 300 participants from 26 countries to join the Congress. Speakers from each of the countries were joined by students from 9 countries.  Despite being nearly 2000 km from any sea coast (1200 km, if one counts the Arctic Ocean outlet Hudson Bay),  this Congress continued to reflect the strong international characteristics of ISTCP. Countries sending 4 or more delegates include China, Denmark, France, Germany, Hungary, Israel, Japan, Mexico, Netherlands, Norway, Switzerland, and the United Kingdom, besides the U.S.A.

 

The International Society for Theoretical Chemical Physics, ISTCP, was founded in 1990 by Professor János Ladik at the University of Erlangen, Germany. ISTCP has the objectives to promote theoretical developments at the frontier between physics and chemistry. Additionally the goal is to allow younger researchers to interact with leading contributors of the field at regularly organized International Congresses. The Society involves an Honorary Board, a Board of Directors gathering together about 60 scientists (including 5 Nobel Laureates and 2 Wolf Prize laureates) in the fields of Theoretical Chemistry and Physics, and a Board of National Representatives covering about 35 countries/regions. The current President, since July 2000, is Professor Erkki J. Brändas, from Uppsala University, Sweden.

 

ISTCP Congress Proceedings have been published regularly in the special issues of the International Journal of Quantum Chemistry (IJQC) and partly (2002, 2008) co-published in special volumes of Progress in Theoretical Chemistry and Physics (PTCP). Following this tradition, a small and highly targeted set of articles were solicited from researchers in several forefront fields represented at ISTCP IX.  These 11 articles are divided into 4 reviews, 3 tutorial reviews, 2 perspectives and 2 papers.

 

ISTCP-IX was organized into 9 thematic Symposia, plus a special symposium honouring Per-Olov Löwdin.  The co-organizers of each of the symposia had significant latitude in inviting leading scientists in their areas, with attention paid to overall geographical, career stage and gender diversity.  Moreover, in an effort to stimulate conversation and cross-disciplinary inquiries, each speaker was limited to only 1 talk, and there were never more than 3 parallel sessions.  It is the careful thought and hard work of the Symposium Organizers that contributed to the success of the Congress.  The Symposia and their Organizers are:

 

 1. Accurate Thermochemistry (Angela Wilson, Branko Ruscic)

 2. Chemical Insights (Paul Ayers, Pedro Salvador)

 3. Complex Systems (Jiali Gao, Nandini Ananth)

 4. Dynamics (George Schatz, Keli Han)

 5. Electronic Structure (Piotr Piecuch, Jiri Pittner)

 6. Subsystems in Density Functional Theory (Tomasz Wesolowski, Christoph Jacob)

 7. Emerging Methods for Quantum N-body Problem (Seiichiro Ten-no, Edward Valeev)

  8. Molecular Properties (Trygve Helgaker)

  9. Per-Olov Löwdin Symposium (Erkki Brändas)

10. Relativistic Methods (Wenjian Liu, Jochen Autschbach)

 

In addition to symposia, there were 9 plenary talks for which all participants were gathered.  The early and enthusiastic support of the plenary speakers were critical to providing high visibility for the conference, and we are grateful to them.

1. Kim Baldridge, Structure-Property Relationships of Curved Aromatic Materials from First Principles

2. Ria Broer, Theoretical and Computational Studies for the Design of Organic Photovoltaic Materials

3. Benedetta Mennucci, Ab Initio Simulation of the Optical Spectroscopy of Multichromophoric Systems

4. William Miller, Symmetrical Quasi-Classical Model for Classical Molecular Dynamics Simulations of Electronically Non-adiabatic Processes

5. Debashis Mukherjee, A Survey of the Unitary Group Adapted MRCC and MRPT Theories: SU vs SS Approaches

6. Martin Quack, The Quantum Dynamics of Chiral and Achiral Molecules including Electroweak Parity Violation: Theory and Experiment

7. Andreas Savin, Multireference Density Functional Theory

8. Henry F. Schaefer III

9. Tamar Seideman, Coherent Alignment in Complex Systems

 

This Preface does not allow a comprehensive account of all the excellent contributions to the conference or to the articles submitted to these proceedings. The 4 Reviews consider relativistic treatment of molecular properties, charge transfer in molecular crystals and in organic polymeric materials, and advances in subsystem embedding.  These are complemented by Tutorial Reviews on molecular motors, the inverse approach to exchange-correlation potentials, and the random phase approach in the context of reduced density matrices.  One full paper considers the chemistry of new super heavy elements and the other on data considerations in petascale computations of chemical and biological systems.  There are Perspectives on non-collinear electronic structure calculations and calculations of atoms and molecules in strong magnetic fields.  The articles in the proceedings can be grouped roughly into extension of theory and calculations into much larger systems than could be considered just a few years ago and extension of precision in theory and calculations.

 

We are grateful to all organizers for their exceptional work. In particular we want to thank Professor Janos Ladik, Founder of the Society and Honorary Chair. We were sorry to learn that he could not participate in person but his kind interest and strong support in the various matters of the venue were indeed a positive factor. We are indebted to our excellent organizing committee that guided us in producing a well-balanced, global perspective on cutting-edge chemical physics: Gustavo Aucar, T. Daniel Crawford, Peter Gill, Anna Krylov, Hiromi Nakai, Katarzyna Pernal, Péter Surján and Ágnes Szabados. We are also grateful to all session chairs, speakers, poster presenters, as well as all student volunteers, contributing significantly to the great success of the meeting. For more details regarding the Congress we refer to our web site http://istcp-2016.org/.

 

The ISTCP-IX Congress took place at the Alerus Center, near the University of North Dakota campus. The assistance of the staff at the Alerus Center and at the Greater Grand Forks Convention and Visitors Bureau were critical in facilitating an event of this complexity in this city of only 60,000 people.  But, most of all, it was the unwavering support of former UND President Robert Kelley, Vice President of Academic Affairs and Provost Tom DiLorenzo, Vice President for Research and Economic Development Grant McGimpsey, and Division of Research Staff Cathy Lerud and Carla Kellner that made this happen.

 

We are pleased to express our sincere thanks to our sponsors.  In addition to generous support from the University of North Dakota and the Greater Grand Forks Convention and Visitors Bureau, which allowed low-cost registration and accommodations for students, we are pleased to be able to acknowledge additional support from Physical Chemistry Chemical Physics and Department of Energy. These contributions from our sponsors have enabled us to maintain the high-quality standard of the Congress.

 

The guest editors of this Special Issue, finally, want to thank the authors, who accepted our invitation to contribute to these proceedings, and in so doing provide a perspective of some cutting edge areas of inquiry in chemical physics.  The IXth Congress of ISTCP included both these areas and many more. We hope that all researchers with a great interest in theory and methods related to fundamental scientific problems and future progress of our field will appreciate this volume.

 

Mark Hoffmann

Erkki Brändas

 

 

Place, publisher, year, edition, pages
New York: John Wiley & Sons, 2018
National Category
Theoretical Chemistry
Research subject
Chemistry with Specialisation in Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-369351 (URN)10.1002/qua25517 (DOI)
Conference
Ninth Congress of the International Society for TheoreticalChemical Physics(ISTCP-IX), Grand Forks, North Dakota,U.S.A., July 17 to 22, 2016.
Funder
Swedish Foundation for Strategic Research
Available from: 2018-12-12 Created: 2018-12-12 Last updated: 2018-12-13Bibliographically approved
Brändas, E. J. & Sabin, J. R. (2018). Preface. In: Sabin, JR; Brändas, EJ (Ed.), Advances in Quantum Chemistry: Volume 77. Elsevier
Open this publication in new window or tab >>Preface
2018 (English)In: Advances in Quantum Chemistry: Volume 77 / [ed] Sabin, JR; Brändas, EJ, Elsevier, 2018Chapter in book (Other academic)
Place, publisher, year, edition, pages
Elsevier, 2018
Series
Advances in Quantum Chemistry, ISSN 0065-3276 ; 77
National Category
Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-369494 (URN)
Available from: 2018-12-14 Created: 2018-12-14 Last updated: 2018-12-14Bibliographically approved
Sabin, J. & Brändas, E. (Eds.). (2017). Advances in Quantum Chemistry: Löwdin Volume (74ed.). Cambridge: Academic Press
Open this publication in new window or tab >>Advances in Quantum Chemistry: Löwdin Volume
2017 (English)Collection (editor) (Refereed)
Place, publisher, year, edition, pages
Cambridge: Academic Press, 2017. p. 392 Edition: 74
Series
Advances in Quantum Chemistry, ISSN 0065-3276, E-ISSN 2162-8815 ; 74
National Category
Chemical Sciences
Research subject
Chemistry with specialization in Quantum Chemistry
Identifiers
urn:nbn:se:uu:diva-337592 (URN)978-0-12-809988-9 (ISBN)
Available from: 2018-01-02 Created: 2018-01-02 Last updated: 2018-01-17Bibliographically approved
Sabin, J. & Brändas, E. (Eds.). (2017). Advances in Quantum Chemistry: Ratner Volume (75ed.). Cambridge: Academic Press
Open this publication in new window or tab >>Advances in Quantum Chemistry: Ratner Volume
2017 (English)Collection (editor) (Refereed)
Place, publisher, year, edition, pages
Cambridge: Academic Press, 2017. p. 272 Edition: 75
Series
Advances in Quantum Chemistry, ISSN 0065-3276, E-ISSN 2162-8815 ; 75
National Category
Chemical Sciences
Research subject
Chemistry with specialization in Chemical Physics
Identifiers
urn:nbn:se:uu:diva-337595 (URN)978-0-12-812888-6 (ISBN)
Available from: 2018-01-02 Created: 2018-01-02 Last updated: 2018-01-17Bibliographically approved
Sabin, J. R. & Brändas, E. J. (2017). Advances in Quantum Chemistry: Ratner Volume PREFACE. In: John Sabin, Erkki Brändas (Ed.), Advances in Quantum Chemistry: Ratner Volume (pp. XI-XII). Elsevier
Open this publication in new window or tab >>Advances in Quantum Chemistry: Ratner Volume PREFACE
2017 (English)In: Advances in Quantum Chemistry: Ratner Volume / [ed] John Sabin, Erkki Brändas, Elsevier, 2017, p. XI-XIIChapter in book (Other academic)
Place, publisher, year, edition, pages
Elsevier, 2017
Series
Advances in Quantum Chemistry, ISSN 0065-3276 ; 75
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-346584 (URN)000414266000001 ()978-0-12-812889-3 (ISBN)978-0-12-812888-6 (ISBN)
Available from: 2018-03-20 Created: 2018-03-20 Last updated: 2018-03-20Bibliographically approved
Dunne, L. J., Brändas, E. J. & Cox, H. (2017). High Temperature Superconductivity in Strongly Correlated Electronic Systems. In: John R. Sabin, Erkki J. Brändas (Ed.), Advances in Quantum Chemistry: Löwdin Volume (pp. 183-208). Elsevier, 74
Open this publication in new window or tab >>High Temperature Superconductivity in Strongly Correlated Electronic Systems
2017 (English)In: Advances in Quantum Chemistry: Löwdin Volume / [ed] John R. Sabin, Erkki J. Brändas, Elsevier, 2017, Vol. 74, p. 183-208Chapter in book (Refereed)
Abstract [en]

In this chapter we give a selective review of our work on the role of electron correlation in the theory of high-temperature superconductivity (HTSC). The question of how electronic repulsions might give rise to off-diagonal long-range order (ODLRO) in high-temperature superconductors is currently one of the key questions in the theory of condensed matter. This chapter argues that the key to understanding the occurrence of HTSC in cuprates is to be found in the Bohm-Pines Hamiltonian, modified to include a polarizable dielectric background. The approach uses reduced electronic density matrices and discusses how these can be used to understand whether ODLRO giving rise to superconductivity might arise from a Bohm-Pines-type potential which is comprised of a weak long-range attractive tail and a much stronger short-range repulsive Coulomb interaction. This allows time-reversed electron pairs to undergo a superconducting condensation on alternant cuprate lattices. Thus, a detailed summary is given of the arguments that such interacting electrons can cooperate to produce a superconducting state in which time-reversed pairs of electrons effectively avoid the repulsive hard-core of the interelectronic Coulomb interaction but reside on average in the attractive well of the effective potential. In a superconductor the plasma wave function becomes the longitudinal component of a massive photon by the Anderson-Higgs mechanism. The alternant cuprate lattice structure is the key to achieving HTSC in cuprates with d(x2) - (y2) symmetry condensate symmetry.

Place, publisher, year, edition, pages
Elsevier, 2017
Series
Advances in Quantum Chemistry, ISSN 0065-3276 ; 74
National Category
Theoretical Chemistry
Research subject
Chemistry with specialization in Chemical Physics
Identifiers
urn:nbn:se:uu:diva-337583 (URN)10.1016/bs.aiq.2016.06.003 (DOI)000429415100010 ()978-0-12-809988-9 (ISBN)
Available from: 2018-01-02 Created: 2018-01-02 Last updated: 2018-08-13Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0001-5788-7982

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