Kim K. Baldridge, works to develop quantum mechanical methodologies and apply quantum chemical methods to problems in life sciences, materials science, and general studies. She has contributed to programs such as GAMESS (US), QMView, and GEMSTONE.
Elena Besley, works on the development of theoretical and computational methods for the prediction of materials properties
Charusita Chakravarty (1964–2016), known for her specialised application of path integral Monte Carlo simulation to unravel quantum mechanical effects in the properties of atomic and molecular cluster
G Marius CloreFRS (1955–), known for development of simulated annealing methods for solving three-dimensional structures of proteins and nucleic acids by
NMR. Co-developer of
XPLOR-NIH and
CNS
Clémence Corminboeuf (1977–), developing and applying state of the art computational methods for interpreting and solving chemical problems in complex systems
Laura Gagliardi (1968–), known for her work on the development of electronic structure methods and their use for understanding complex chemical systems
Leticia González (1971–), known for her work on molecular excited states, especially ultrafast dynamics of DNA nucleobases and highly accurate simulations of transition metal complexes
Kersti Hermansson, researches on condensed-matter chemistry including the investigation of chemical bonding and development of quantum chemical methods
Kendall N. Houk (1943–), well known for using the tools of computational chemistry to study organic, organometallic, and biological reactions
Kim K. Baldridge, works to develop quantum mechanical methodologies and apply quantum chemical methods to problems in life sciences, materials science, and general studies. She has contributed to programs such as GAMESS (US), QMView, and GEMSTONE.
Elena Besley, works on the development of theoretical and computational methods for the prediction of materials properties
Charusita Chakravarty (1964–2016), known for her specialised application of path integral Monte Carlo simulation to unravel quantum mechanical effects in the properties of atomic and molecular cluster
G Marius CloreFRS (1955–), known for development of simulated annealing methods for solving three-dimensional structures of proteins and nucleic acids by
NMR. Co-developer of
XPLOR-NIH and
CNS
Clémence Corminboeuf (1977–), developing and applying state of the art computational methods for interpreting and solving chemical problems in complex systems
Laura Gagliardi (1968–), known for her work on the development of electronic structure methods and their use for understanding complex chemical systems
Leticia González (1971–), known for her work on molecular excited states, especially ultrafast dynamics of DNA nucleobases and highly accurate simulations of transition metal complexes
Kersti Hermansson, researches on condensed-matter chemistry including the investigation of chemical bonding and development of quantum chemical methods
Kendall N. Houk (1943–), well known for using the tools of computational chemistry to study organic, organometallic, and biological reactions