J. Millam

发表

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

G. Scuseria, G. Voth, M. Frisch, 2001 .

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals

G. Scuseria, G. Voth, M. Frisch, 2001 .

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics

G. Scuseria, G. Voth, M. Frisch, 2002 .

Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2→CO+H2CO

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2001 .

The Search for Extraterrestial Life

J. Millam, 2007 .

How unequivocally do ion chromatography experiments determine carbon cluster geometries

G. Scuseria, Chunhui Xu, J. Millam, 1994 .

Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2000 .

Ab initio classical trajectories on the Born–Oppenheimer surface: Updating methods for Hessian-based integrators

H. Bernhard Schlegel, H. Schlegel, V. Bakken, 1999 .

Ab initio classical trajectories on the Born–Oppenheimer surface: Hessian-based integrators using fifth-order polynomial and rational function fits

Wei Chen, William L. Hase, H. Bernhard Schlegel, 1999 .

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics

G. Scuseria, G. Voth, M. Frisch, 2002 .

Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)].

G. Scuseria, M. Frisch, H. Schlegel, 2005, The Journal of chemical physics.

Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

Michael J. Frisch, Gustavo E. Scuseria, H. Bernhard Schlegel, 2003 .

Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms

Gustavo E. Scuseria, G. Scuseria, J. Millam, 1997 .

Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations

Gustavo E. Scuseria, G. Scuseria, J. Millam, 1997 .

An ab initio direct classical trajectory study of s-tetrazine photodissociation

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2002 .

Glyoxal photodissociation . An ab initio direct classical trajectory study of C 2 H 2 O 2 \ H 2 ¿ 2 CO

Xiaosong Li, J. Millam, Xiaosong Li, 2001 .

Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2000 .