ABSTRACT (Continue on reverse if necessary and identify by block number) During the course of this research, CC/MBPT theories have been established as being among the 'most accurate available, and very efficient and generally applicable computer codes have been developed to perform CC/MBPT calculations. These methods have been employed for the first time in large scale ab initio calculations of potential energy surfaces. Two of the papers produced in this research have been identified by authorities as being among the most influential papers in the 50-year history of computational quantum chemistry, and four have been identified by Current Contents as qualifying as science citation classics. \
The geometries, chemical properties, and reactivities of molecules are determined by their electroni...
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Physics, 1994.Includes bibliographi...
Many-body methods are one of the most powerful tools that may be brought to bear to solve the electr...
Accurate quantum computational chemistry has evolved dramatically. The size of molecular systems, wh...
Recent progress in the theory and computation of electronic structure is bringing an unprecedented l...
ABSTRACT: We present an overview of “XSAPT”, a family of quantum chemistry methods for noncovalent i...
The goal of this thesis has been to develop from scratch an ab initio computer program for calculati...
This is the final report for a three-year, Laboratory-Directed Research and Development (LDRD) proje...
Theoretical molecular spectroscopy has been the subject of intense activity in the last decade as a ...
Quantum-mechanical methods of benchmark quality are widely used for describing molecular interaction...
One of the central concerns of computational chemistry is that of efficiency (i.e. the development o...
ABSTRACT: Quantum mechanical (QM) calculations of noncovalent interactions are uniquely useful as to...
We review and update selected contributions to computational chemistry made since the late 1950s. In...
This invaluable book contains pedagogical articles on the dominant nonstochastic methods of microsco...
We present an overview of “XSAPT”, a family of quantum chemistry methods for noncovalent interaction...
The geometries, chemical properties, and reactivities of molecules are determined by their electroni...
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Physics, 1994.Includes bibliographi...
Many-body methods are one of the most powerful tools that may be brought to bear to solve the electr...
Accurate quantum computational chemistry has evolved dramatically. The size of molecular systems, wh...
Recent progress in the theory and computation of electronic structure is bringing an unprecedented l...
ABSTRACT: We present an overview of “XSAPT”, a family of quantum chemistry methods for noncovalent i...
The goal of this thesis has been to develop from scratch an ab initio computer program for calculati...
This is the final report for a three-year, Laboratory-Directed Research and Development (LDRD) proje...
Theoretical molecular spectroscopy has been the subject of intense activity in the last decade as a ...
Quantum-mechanical methods of benchmark quality are widely used for describing molecular interaction...
One of the central concerns of computational chemistry is that of efficiency (i.e. the development o...
ABSTRACT: Quantum mechanical (QM) calculations of noncovalent interactions are uniquely useful as to...
We review and update selected contributions to computational chemistry made since the late 1950s. In...
This invaluable book contains pedagogical articles on the dominant nonstochastic methods of microsco...
We present an overview of “XSAPT”, a family of quantum chemistry methods for noncovalent interaction...
The geometries, chemical properties, and reactivities of molecules are determined by their electroni...
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Physics, 1994.Includes bibliographi...
Many-body methods are one of the most powerful tools that may be brought to bear to solve the electr...